Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-115550.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= 115552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74322 -1.81239 2.57443 F -3.57118 -1.05089 1.77297 F -7.05732 -1.1054 -1.3743 O -0.88064 0.23773 -1.30789 N -2.08353 2.05769 0.6884 N 1.54197 -1.03846 0.25029 N -1.76903 2.76115 -0.4343 N -3.42252 3.80291 0.71032 N 8.62931 1.06459 -1.63894 C -1.56285 -0.23115 -0.16432 C -0.8971 -1.59589 0.24614 C -1.4024 0.80501 0.98441 C -3.05464 -0.46668 -0.47809 C -0.80974 -2.5565 -0.95386 C 0.4701 -1.42767 0.86832 C -3.98468 -0.86327 0.48676 C -3.54733 -0.29881 -1.77816 C 2.65159 -1.00803 1.07646 C -5.3284 -1.08411 0.22087 C -4.88829 -0.50873 -2.09739 C -3.07248 2.69649 1.34854 C 2.40616 -1.39409 2.37284 C -5.75916 -0.89799 -1.0876 C 3.94322 -0.5743 0.51336 C -2.60245 3.7928 -0.3719 C 5.13424 -0.62518 1.25855 C 3.99515 -0.09274 -0.80637 C 6.33797 -0.20502 0.71051 C 5.19538 0.32916 -1.36333 C 6.37929 0.27796 -0.60902 C 7.62053 0.71203 -1.17815 H -1.54803 -2.03546 1.00792 H -0.33814 1.01353 1.11262 H -1.81164 0.42417 1.91958 H -0.14913 -2.14227 -1.71599 H -1.79763 -2.71979 -1.39162 H -0.41186 -3.5226 -0.63142 H -1.03304 1.20161 -1.37135 H -2.84439 -0.00311 -2.54752 H -6.0101 -1.3889 1.00519 H -5.2596 -0.37588 -3.10695 H -3.49281 2.32708 2.27345 H 3.093 -1.45139 3.20406 H -2.61048 4.56118 -1.13217 H 5.12681 -1.00327 2.27561 H 3.07778 -0.05526 -1.38191 H 7.25135 -0.2498 1.29374 H 5.22511 0.70077 -2.382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7701 estimate D2E/DX2 ! ! R2 R(1,22) 1.7266 estimate D2E/DX2 ! ! R3 R(2,16) 1.364 estimate D2E/DX2 ! ! R4 R(3,23) 1.3455 estimate D2E/DX2 ! ! R5 R(4,10) 1.4117 estimate D2E/DX2 ! ! R6 R(4,38) 0.9779 estimate D2E/DX2 ! ! R7 R(5,7) 1.3617 estimate D2E/DX2 ! ! R8 R(5,12) 1.4563 estimate D2E/DX2 ! ! R9 R(5,21) 1.3498 estimate D2E/DX2 ! ! R10 R(6,15) 1.2971 estimate D2E/DX2 ! ! R11 R(6,18) 1.3837 estimate D2E/DX2 ! ! R12 R(7,25) 1.3277 estimate D2E/DX2 ! ! R13 R(8,21) 1.3244 estimate D2E/DX2 ! ! R14 R(8,25) 1.3579 estimate D2E/DX2 ! ! R15 R(9,31) 1.1637 estimate D2E/DX2 ! ! R16 R(10,11) 1.573 estimate D2E/DX2 ! ! R17 R(10,12) 1.5553 estimate D2E/DX2 ! ! R18 R(10,13) 1.5425 estimate D2E/DX2 ! ! R19 R(11,14) 1.5396 estimate D2E/DX2 ! ! R20 R(11,15) 1.5115 estimate D2E/DX2 ! ! R21 R(11,32) 1.0942 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0895 estimate D2E/DX2 ! ! R24 R(13,16) 1.3976 estimate D2E/DX2 ! ! R25 R(13,17) 1.4004 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0928 estimate D2E/DX2 ! ! R28 R(14,37) 1.0934 estimate D2E/DX2 ! ! R29 R(16,19) 1.3875 estimate D2E/DX2 ! ! R30 R(17,20) 1.3943 estimate D2E/DX2 ! ! R31 R(17,39) 1.0833 estimate D2E/DX2 ! ! R32 R(18,22) 1.3747 estimate D2E/DX2 ! ! R33 R(18,24) 1.4743 estimate D2E/DX2 ! ! R34 R(19,23) 1.3901 estimate D2E/DX2 ! ! R35 R(19,40) 1.0829 estimate D2E/DX2 ! ! R36 R(20,23) 1.3891 estimate D2E/DX2 ! ! R37 R(20,41) 1.0839 estimate D2E/DX2 ! ! R38 R(21,42) 1.081 estimate D2E/DX2 ! ! R39 R(22,43) 1.0798 estimate D2E/DX2 ! ! R40 R(24,26) 1.4059 estimate D2E/DX2 ! ! R41 R(24,27) 1.4058 estimate D2E/DX2 ! ! R42 R(25,44) 1.081 estimate D2E/DX2 ! ! R43 R(26,28) 1.3877 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3888 estimate D2E/DX2 ! ! R46 R(27,46) 1.0836 estimate D2E/DX2 ! ! R47 R(28,30) 1.4057 estimate D2E/DX2 ! ! R48 R(28,47) 1.0846 estimate D2E/DX2 ! ! R49 R(29,30) 1.4047 estimate D2E/DX2 ! ! R50 R(29,48) 1.0847 estimate D2E/DX2 ! ! R51 R(30,31) 1.4328 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0498 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.7358 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2609 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.1454 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.57 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.6302 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5727 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6052 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1586 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0968 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6883 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9757 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2648 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.5934 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2208 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.1846 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.167 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8128 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.0101 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.2315 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.005 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.3868 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.4252 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.3284 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.2435 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3923 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1255 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.7167 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.1557 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.0074 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.742 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0035 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9335 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3636 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.3884 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.805 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.7852 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2292 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.8981 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8726 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1986 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6296 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1701 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.4372 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7487 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8133 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3349 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0407 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6244 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.6001 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6188 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7811 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6918 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7931 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.5143 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.493 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.6578 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8486 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6137 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5488 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8374 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9463 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.4527 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.601 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9827 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5963 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4202 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9684 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2411 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.789 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8287 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6324 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.5387 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.014 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.371 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6147 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1289 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2899 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5812 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4585 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1588 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3827 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9237 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9762 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3493 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.7583 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2481 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.5132 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -158.7489 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.7197 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 82.1925 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 178.4739 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.0627 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.5421 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.9136 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.9837 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 120.4818 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.0625 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.9598 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.3439 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.9687 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.5371 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 1.7755 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3478 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6632 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1528 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2379 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9365 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.4536 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.8733 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4372 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8705 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.1819 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 73.0017 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.6314 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.6426 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.459 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.9079 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7907 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.0257 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6587 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.6739 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -52.8161 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.085 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.0659 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.4441 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8248 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.2957 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.7856 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9455 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4962 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.0446 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.726 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.7333 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4664 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.0744 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.3312 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.142 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.9024 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.7405 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.7863 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.0259 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9445 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.5823 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1781 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 112.6271 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.1731 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -122.4246 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 55.7752 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -4.1146 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 174.0852 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2399 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7571 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7219 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2751 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.7271 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2065 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2316 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2889 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8813 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1369 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1157 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8661 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.037 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9895 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4717 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5019 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.116 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.6204 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7821 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0457 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -174.5149 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 5.5563 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 5.8319 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -174.0969 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.985 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.1 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0333 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9183 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9786 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1374 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0473 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8366 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.6576 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.8014 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.2717 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.2693 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6966 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.1959 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2346 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8729 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1254 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9147 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.4222 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.3672 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.052 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8963 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9424 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0059 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0623 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9728 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.7286 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.1819 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.991 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9526 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743219 -1.812392 2.574430 2 9 0 -3.571181 -1.050892 1.772966 3 9 0 -7.057324 -1.105399 -1.374300 4 8 0 -0.880642 0.237731 -1.307886 5 7 0 -2.083529 2.057688 0.688398 6 7 0 1.541973 -1.038465 0.250287 7 7 0 -1.769026 2.761147 -0.434304 8 7 0 -3.422519 3.802905 0.710324 9 7 0 8.629314 1.064589 -1.638940 10 6 0 -1.562846 -0.231154 -0.164322 11 6 0 -0.897098 -1.595887 0.246141 12 6 0 -1.402395 0.805005 0.984409 13 6 0 -3.054642 -0.466676 -0.478094 14 6 0 -0.809740 -2.556497 -0.953857 15 6 0 0.470096 -1.427670 0.868324 16 6 0 -3.984676 -0.863269 0.486764 17 6 0 -3.547334 -0.298810 -1.778162 18 6 0 2.651585 -1.008030 1.076463 19 6 0 -5.328399 -1.084108 0.220872 20 6 0 -4.888294 -0.508733 -2.097387 21 6 0 -3.072477 2.696494 1.348542 22 6 0 2.406158 -1.394090 2.372838 23 6 0 -5.759158 -0.897988 -1.087602 24 6 0 3.943215 -0.574298 0.513362 25 6 0 -2.602445 3.792804 -0.371895 26 6 0 5.134240 -0.625181 1.258547 27 6 0 3.995146 -0.092743 -0.806368 28 6 0 6.337967 -0.205018 0.710511 29 6 0 5.195375 0.329162 -1.363332 30 6 0 6.379294 0.277956 -0.609017 31 6 0 7.620528 0.712025 -1.178149 32 1 0 -1.548028 -2.035457 1.007916 33 1 0 -0.338143 1.013527 1.112618 34 1 0 -1.811637 0.424167 1.919575 35 1 0 -0.149133 -2.142269 -1.715985 36 1 0 -1.797626 -2.719785 -1.391619 37 1 0 -0.411861 -3.522601 -0.631419 38 1 0 -1.033043 1.201612 -1.371352 39 1 0 -2.844385 -0.003108 -2.547523 40 1 0 -6.010098 -1.388897 1.005187 41 1 0 -5.259598 -0.375876 -3.106950 42 1 0 -3.492812 2.327075 2.273447 43 1 0 3.093000 -1.451393 3.204059 44 1 0 -2.610480 4.561180 -1.132174 45 1 0 5.126814 -1.003274 2.275612 46 1 0 3.077777 -0.055261 -1.381911 47 1 0 7.251354 -0.249802 1.293736 48 1 0 5.225111 0.700770 -2.382002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453793 0.000000 3 F 8.771589 4.696961 0.000000 4 O 4.681058 4.288496 6.321377 0.000000 5 N 5.150256 3.612847 6.244876 2.957081 0.000000 6 N 2.576550 5.335077 8.751667 3.150499 4.787731 7 N 6.023381 4.759353 6.618147 2.814249 1.361700 8 N 7.236009 4.970981 6.453597 4.821284 2.199808 9 N 9.392550 12.844004 15.838229 9.551573 11.007622 10 C 3.913951 2.908344 5.693649 1.411734 2.497407 11 C 2.856299 3.127129 6.388646 2.403628 3.866758 12 C 3.739331 2.961386 6.418051 2.418397 1.456290 13 C 5.054958 2.382308 4.151219 2.431259 2.945535 14 C 3.926090 4.162687 6.427656 2.817459 5.060656 15 C 1.770143 4.158396 7.860997 3.055150 4.324476 16 C 5.254729 1.364000 3.600466 3.750733 3.490989 17 C 6.296414 3.629973 3.624047 2.760486 3.712105 18 C 2.555927 6.261771 10.013922 4.440008 5.654248 19 C 6.552418 2.344763 2.352490 4.885376 4.540776 20 C 7.432317 4.124119 2.362955 4.152324 4.713154 21 C 6.032611 3.804174 6.143880 4.231580 1.349771 22 C 1.726552 6.017160 10.182430 5.197463 5.908418 23 C 7.518479 3.604646 1.345530 5.013811 5.039885 24 C 4.002606 7.634127 11.173952 5.219764 6.578726 25 C 7.161880 5.385190 6.696503 4.059462 2.098600 26 C 4.735196 8.730991 12.481856 6.596211 7.721337 27 C 4.996200 8.051107 11.113285 4.912641 6.618834 28 C 6.112205 10.001776 13.586425 7.508546 8.720202 29 C 6.317746 9.412408 12.336398 6.076958 7.757567 30 C 6.802149 10.317540 13.529303 7.293607 8.744719 31 C 8.231155 11.707746 14.791242 8.515379 9.973140 32 H 2.784517 2.376514 6.073903 3.312963 4.140373 33 H 3.360365 3.892354 7.471412 2.599039 2.077645 34 H 3.458080 2.300715 6.380158 3.364226 2.063520 35 H 4.394630 5.007424 6.993922 2.523103 5.211774 36 H 4.796749 3.993157 5.501906 3.097543 5.218473 37 H 3.812675 4.676721 7.110339 3.849345 5.972940 38 H 5.273379 4.626300 6.450912 0.977916 2.465554 39 H 6.509901 4.504743 4.510028 2.334736 3.911134 40 H 6.946162 2.579156 2.615150 5.857264 5.234238 41 H 8.389009 5.207685 2.601173 4.773720 5.514917 42 H 5.930408 3.415741 6.147657 4.900483 2.137996 43 H 2.459314 6.827865 11.140474 6.245048 6.740820 44 H 8.099915 6.392037 7.207161 4.659981 3.140005 45 H 4.467647 8.712637 12.719493 7.104300 7.992358 46 H 4.918364 7.426518 10.189363 3.969938 5.948934 47 H 6.814520 10.862719 14.580423 8.551929 9.634884 48 H 7.139297 9.884677 12.455357 6.216780 8.042686 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.949581 2.264834 0.000000 9 N 7.630362 10.604477 12.580306 0.000000 10 C 3.234742 3.011522 4.527364 10.379478 0.000000 11 C 2.501960 4.495221 5.978308 10.068972 1.572958 12 C 3.550580 2.444106 3.625387 10.372296 1.555298 13 C 4.688961 3.474704 4.447133 11.840911 1.542524 14 C 3.047120 5.428398 7.073762 10.132983 2.568609 15 C 1.297062 4.925109 6.521988 8.892163 2.575046 16 C 5.534480 4.346707 4.705229 12.936305 2.586260 17 C 5.528358 3.785719 4.799188 12.253530 2.558759 18 C 1.383738 6.002576 7.757183 6.884941 4.461447 19 C 6.870587 5.280566 5.268286 14.244071 3.880115 20 C 6.865896 4.815371 5.349950 13.616580 3.856474 21 C 6.037320 2.209458 1.324385 12.186881 3.624757 22 C 2.319161 6.525197 7.984121 7.801739 4.852071 23 C 7.424028 5.453184 5.548947 14.532165 4.348120 24 C 2.459801 6.682287 8.570457 5.410904 5.558211 25 C 6.395660 1.327704 1.357874 11.627595 4.161261 26 C 3.753901 7.873249 9.650213 4.844202 6.857899 27 C 2.833543 6.442732 8.514586 4.848516 5.596665 28 C 4.889581 8.708161 10.551329 3.518820 7.949142 29 C 4.221554 7.435087 9.520244 3.522606 6.886591 30 C 5.086358 8.520087 10.499594 2.596560 7.970855 31 C 6.484865 9.639291 11.621908 1.163735 9.287184 32 H 3.334082 5.013606 6.139116 10.963322 2.151713 33 H 2.913610 2.737621 4.178019 9.380243 2.163262 34 H 4.021507 3.317233 3.933586 11.049282 2.198629 35 H 2.818590 5.320738 7.207435 9.346176 2.838768 36 H 4.083579 5.563981 7.043005 11.095212 2.784720 37 H 3.281129 6.431659 8.032893 10.188241 3.518035 38 H 3.778672 1.962621 4.099963 9.667033 1.946903 39 H 5.304700 3.641867 5.043168 11.559034 2.715510 40 H 7.597793 6.105874 5.808383 15.077247 4.741959 41 H 7.613897 5.400745 5.950517 14.040366 4.727153 42 H 6.385068 3.239101 2.150900 12.800257 4.026416 43 H 3.361691 7.390702 8.733748 7.774032 5.874681 44 H 7.107045 2.105988 2.151555 11.782017 5.000074 45 H 4.117556 8.310663 9.931796 5.645111 7.162472 46 H 2.447336 5.685210 7.843261 5.669188 4.800921 47 H 5.857287 9.665360 11.432251 3.496711 8.934003 48 H 4.849679 7.546962 9.693669 3.503299 7.201593 11 12 13 14 15 11 C 0.000000 12 C 2.562157 0.000000 13 C 2.540596 2.546764 0.000000 14 C 1.539610 3.925278 3.103754 0.000000 15 C 1.511499 2.916254 3.893601 2.496512 0.000000 16 C 3.182415 3.114316 1.397569 3.875904 4.506565 17 C 3.578262 3.667556 1.400393 3.642945 4.941453 18 C 3.691634 4.441883 5.938917 4.301246 2.231214 19 C 4.460828 4.423262 2.457590 4.895528 5.844636 20 C 4.754332 4.834756 2.446663 4.704849 6.192918 21 C 4.936810 2.549411 3.652747 6.165625 5.457945 22 C 3.933836 4.611814 6.229627 4.770754 2.452147 23 C 5.089751 5.116131 2.805697 5.221616 6.550558 24 C 4.954158 5.540750 7.068562 5.354664 3.593995 25 C 5.685786 3.493798 4.284732 6.623148 6.183203 26 C 6.192275 6.696878 8.372505 6.629903 4.748737 27 C 5.225062 5.757281 7.067326 5.401737 4.124633 28 C 7.382162 7.810786 9.471132 7.706445 5.995973 29 C 6.588964 7.019180 8.335453 6.675036 5.513167 30 C 7.562305 7.960620 9.464183 7.735325 6.325371 31 C 8.938960 9.278925 10.762837 9.044499 7.739188 32 H 1.094181 2.844290 2.634233 2.159885 2.112277 33 H 2.805754 1.092040 3.478611 4.151842 2.583094 34 H 2.778017 1.089519 2.843849 4.259667 3.121015 35 H 2.169775 4.189179 3.575188 1.090333 2.751863 36 H 2.180907 4.269176 2.736991 1.092802 3.452458 37 H 2.172048 4.724429 4.043078 1.093449 2.723199 38 H 3.234311 2.417298 2.769108 3.787816 3.766789 39 H 3.759445 3.899606 2.131112 3.633091 4.968216 40 H 5.173177 5.103388 3.432977 5.678456 6.481755 41 H 5.635872 5.745582 3.432340 5.402976 7.052550 42 H 5.122239 2.889318 3.945632 6.439227 5.637120 43 H 4.969008 5.497886 7.233355 5.808692 3.512242 44 H 6.537959 4.477527 5.089640 7.344099 7.025544 45 H 6.384157 6.896930 8.649107 6.934309 4.883195 46 H 4.563301 5.139209 6.212303 4.642435 3.707703 47 H 8.325063 8.723283 10.459444 8.680654 6.895927 48 H 7.047213 7.434206 8.575669 7.004913 6.140443 16 17 18 19 20 16 C 0.000000 17 C 2.374820 0.000000 18 C 6.663982 6.861375 0.000000 19 C 1.387465 2.790165 8.026081 0.000000 20 C 2.760445 1.394326 8.195877 2.428801 0.000000 21 C 3.774478 4.355871 6.823665 4.544642 5.044313 22 C 6.684445 7.339925 1.374724 8.034328 8.600918 23 C 2.372471 2.393335 8.685383 1.390071 1.389097 24 C 7.933200 7.838067 1.474284 9.290225 9.209553 25 C 4.932228 4.428511 7.262959 5.618404 5.167751 26 C 9.154614 9.203143 2.518592 10.523982 10.570101 27 C 8.120558 7.607618 2.487561 9.432206 8.986394 28 C 10.346029 10.194188 3.790536 11.709682 11.576073 29 C 9.440237 8.775044 3.769821 10.735774 10.145013 30 C 10.484036 10.011868 4.288405 11.815837 11.392658 31 C 11.829381 11.229557 5.721211 13.147550 12.601820 32 H 2.753703 3.843878 4.324009 3.976897 4.809487 33 H 4.148645 4.514171 3.609221 5.486159 5.772805 34 H 2.903883 4.148325 4.762602 4.186657 5.145105 35 H 4.604273 3.866520 4.114400 5.629913 5.027281 36 H 3.429018 3.011978 5.368148 4.212116 3.865112 37 H 4.592100 4.641017 4.315626 5.553827 5.592040 38 H 4.053204 2.956082 4.944775 5.119548 4.279646 39 H 3.353660 1.083279 6.659492 3.873357 2.153101 40 H 2.155779 3.873051 8.670346 1.082940 3.414542 41 H 3.844185 2.168747 8.971476 3.403046 1.083852 42 H 3.689507 4.828435 7.092906 4.383904 5.393827 43 H 7.604149 8.381230 2.217675 8.941715 9.627824 44 H 5.825292 4.991443 7.973927 6.409922 5.641284 45 H 9.286486 9.600531 2.750407 10.655514 10.939382 46 H 7.350038 6.641418 2.670770 8.619236 8.010982 47 H 11.281663 11.227227 4.666904 12.652956 12.607054 48 H 9.772216 8.849835 4.637242 11.015322 10.189449 21 22 23 24 25 21 C 0.000000 22 C 6.913574 0.000000 23 C 5.106207 8.882181 0.000000 24 C 7.785598 2.547990 9.838897 0.000000 25 C 2.093497 7.715150 5.699176 7.918392 0.000000 26 C 8.853916 3.045537 11.146522 1.405856 9.057220 27 C 7.897770 3.784936 9.791525 1.405802 7.669058 28 C 9.868248 4.431292 12.249647 2.431064 9.853180 29 C 9.017533 4.970744 11.026501 2.430252 8.589864 30 C 9.950746 5.241470 12.204667 2.814348 9.647902 31 C 11.165243 6.650931 13.476511 4.247172 10.707494 32 H 4.983105 4.232015 4.839282 5.703799 6.081472 33 H 3.219413 3.862119 6.154857 4.605467 3.880106 34 H 2.660689 4.615333 5.135575 6.007719 4.150172 35 H 6.430466 4.879319 5.780613 4.916893 6.561281 36 H 6.202403 5.796586 4.370939 6.417891 6.640887 37 H 7.048139 4.636524 5.974134 5.382351 7.640757 38 H 3.713729 5.708304 5.179285 5.609737 3.190018 39 H 4.745440 7.328914 3.380545 7.467716 4.381876 40 H 5.043603 8.526656 2.164192 9.998695 6.352832 41 H 5.837325 9.477798 2.144744 9.891299 5.649680 42 H 1.081019 6.975299 5.180155 8.173761 3.152610 43 H 7.659048 1.079798 9.853188 2.954998 8.528021 44 H 3.137586 8.539146 6.302275 8.487157 1.080967 45 H 9.043015 2.750302 11.394151 2.165745 9.473811 46 H 7.270017 4.042484 8.881904 2.147194 6.934887 47 H 10.736161 5.094093 13.242520 3.414391 10.780276 48 H 9.313959 5.911297 11.175225 3.413530 8.652851 26 27 28 29 30 26 C 0.000000 27 C 2.417623 0.000000 28 C 1.387746 2.793267 0.000000 29 C 2.790835 1.388799 2.427280 0.000000 30 C 2.419424 2.420853 1.405747 1.404734 0.000000 31 C 3.729241 3.732193 2.460278 2.462162 1.432826 32 H 6.834062 6.147564 8.101103 7.529125 8.414796 33 H 5.714336 4.866594 6.798308 6.100697 6.973453 34 H 7.055728 6.435580 8.262793 7.738522 8.573594 35 H 6.250074 4.712007 7.191891 5.898822 7.050052 36 H 7.711129 6.387494 8.771025 7.628823 8.744195 37 H 6.536532 5.587150 7.639850 6.841993 7.782321 38 H 6.949023 5.222762 7.787461 6.289231 7.508464 39 H 8.861806 7.058246 9.745314 8.133293 9.429372 40 H 11.173349 10.250203 12.408187 11.581202 12.604804 41 H 11.276151 9.540604 12.210885 10.622794 11.921870 42 H 9.174523 8.450461 10.271245 9.628209 10.486466 43 H 2.938419 4.329356 4.277972 5.333987 5.322586 44 H 9.622608 8.086992 10.304700 8.882274 9.971747 45 H 1.085095 3.407101 2.133927 3.875822 3.395783 46 H 3.394977 1.083615 3.876789 2.152289 3.407112 47 H 2.150423 3.877885 1.084635 3.409143 2.158584 48 H 3.875565 2.150604 3.409184 1.084742 2.157403 31 32 33 34 35 31 C 0.000000 32 H 9.817839 0.000000 33 H 8.287277 3.281934 0.000000 34 H 9.931993 2.636354 1.780368 0.000000 35 H 8.294811 3.063977 4.242142 4.750559 0.000000 36 H 10.026191 2.507663 4.726406 4.566031 1.776589 37 H 9.096716 2.487949 4.860407 4.903460 1.775000 38 H 8.669562 4.050277 2.586188 3.469990 3.475861 39 H 10.578327 4.295594 4.550981 4.604791 3.540035 40 H 13.963338 4.508671 6.160703 4.663730 6.505633 41 H 13.069103 5.784642 6.629926 6.147720 5.583169 42 H 11.748542 4.941198 3.608998 2.563715 6.860816 43 H 6.662029 5.167525 4.714096 5.405838 5.932585 44 H 10.931223 7.016011 4.773725 5.202518 7.164865 45 H 4.592312 6.872115 5.940185 7.092704 6.713105 46 H 4.611598 5.570505 4.362739 5.919124 3.857481 47 H 2.677987 8.983283 7.696055 9.109540 8.210180 48 H 2.680935 8.053192 6.577232 8.252024 6.116285 36 37 38 39 40 36 H 0.000000 37 H 1.772784 0.000000 38 H 3.995291 4.821987 0.000000 39 H 3.132436 4.687799 2.472992 0.000000 40 H 5.026019 6.210590 6.093419 4.956198 0.000000 41 H 4.519018 6.287343 4.833688 2.507024 4.301062 42 H 6.463525 7.221441 4.538908 5.393697 4.664082 43 H 6.829883 5.593286 6.707984 8.392304 9.365113 44 H 7.330791 8.392389 3.719168 4.784417 7.178379 45 H 8.021400 6.743497 7.490374 9.370324 11.215770 46 H 5.556018 4.976270 4.298684 6.036006 9.490326 47 H 9.756843 8.552327 8.822728 10.804632 13.313411 48 H 7.874001 7.257882 6.358990 8.101827 11.919299 41 42 43 44 45 41 H 0.000000 42 H 6.275042 0.000000 43 H 10.523852 7.649561 0.000000 44 H 5.940714 4.167492 9.353269 0.000000 45 H 11.715082 9.240627 2.280181 10.121357 0.000000 46 H 8.519999 7.887319 4.793802 7.330086 4.298227 47 H 13.262950 11.092215 4.731286 11.237720 2.458754 48 H 10.564745 10.016000 6.354666 8.823906 4.960524 46 47 48 46 H 0.000000 47 H 4.961419 0.000000 48 H 2.486525 4.303522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697024 0.0625467 0.0592184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3079.3731681505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01087 SCF Done: E(RB3LYP) = -1795.44344980 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92404 -24.72483 -24.71682 -19.15274 -14.43710 Alpha occ. eigenvalues -- -14.37628 -14.34420 -14.34397 -14.33880 -10.28947 Alpha occ. eigenvalues -- -10.28643 -10.27642 -10.26585 -10.26440 -10.24834 Alpha occ. eigenvalues -- -10.24531 -10.24081 -10.23888 -10.23800 -10.22914 Alpha occ. eigenvalues -- -10.22358 -10.21920 -10.21663 -10.21581 -10.21181 Alpha occ. eigenvalues -- -10.20891 -10.20834 -10.20833 -10.20469 -10.20269 Alpha occ. eigenvalues -- -10.18115 -7.98516 -5.94893 -5.94537 -5.94257 Alpha occ. eigenvalues -- -1.23213 -1.22953 -1.09291 -1.03690 -0.97597 Alpha occ. eigenvalues -- -0.91772 -0.91531 -0.87905 -0.87813 -0.85585 Alpha occ. eigenvalues -- -0.82497 -0.80773 -0.79911 -0.77249 -0.76621 Alpha occ. eigenvalues -- -0.76511 -0.74628 -0.72959 -0.67435 -0.65841 Alpha occ. eigenvalues -- -0.64047 -0.63964 -0.63806 -0.62709 -0.60999 Alpha occ. eigenvalues -- -0.60213 -0.59008 -0.56578 -0.56148 -0.54795 Alpha occ. eigenvalues -- -0.54198 -0.53661 -0.51985 -0.51744 -0.49936 Alpha occ. eigenvalues -- -0.49575 -0.48562 -0.47763 -0.47609 -0.46719 Alpha occ. eigenvalues -- -0.46603 -0.45838 -0.45242 -0.44801 -0.44339 Alpha occ. eigenvalues -- -0.43893 -0.43661 -0.43383 -0.43140 -0.42613 Alpha occ. eigenvalues -- -0.41515 -0.40590 -0.40236 -0.39335 -0.38912 Alpha occ. eigenvalues -- -0.37943 -0.37702 -0.37239 -0.36960 -0.36724 Alpha occ. eigenvalues -- -0.36394 -0.36122 -0.35953 -0.35375 -0.34988 Alpha occ. eigenvalues -- -0.33811 -0.32819 -0.30575 -0.29870 -0.29587 Alpha occ. eigenvalues -- -0.29230 -0.28485 -0.27792 -0.27389 -0.27161 Alpha occ. eigenvalues -- -0.26481 -0.25097 -0.23036 Alpha virt. eigenvalues -- -0.06635 -0.03284 -0.01827 -0.01621 -0.00884 Alpha virt. eigenvalues -- -0.00676 0.00823 0.02767 0.03344 0.03889 Alpha virt. eigenvalues -- 0.07650 0.08190 0.09438 0.10123 0.10324 Alpha virt. eigenvalues -- 0.11927 0.12115 0.12326 0.13145 0.13977 Alpha virt. eigenvalues -- 0.14133 0.14396 0.14665 0.14907 0.15981 Alpha virt. eigenvalues -- 0.16466 0.16775 0.16980 0.17546 0.17600 Alpha virt. eigenvalues -- 0.18138 0.19187 0.19277 0.20134 0.20648 Alpha virt. eigenvalues -- 0.20818 0.21532 0.21958 0.23023 0.23764 Alpha virt. eigenvalues -- 0.24399 0.24741 0.25334 0.26236 0.26892 Alpha virt. eigenvalues -- 0.28365 0.29463 0.29604 0.30317 0.31497 Alpha virt. eigenvalues -- 0.32354 0.32621 0.33737 0.34577 0.35861 Alpha virt. eigenvalues -- 0.36731 0.37396 0.37920 0.39421 0.39608 Alpha virt. eigenvalues -- 0.42195 0.42881 0.43852 0.44099 0.47298 Alpha virt. eigenvalues -- 0.47875 0.48940 0.49193 0.50006 0.50751 Alpha virt. eigenvalues -- 0.51100 0.51579 0.51654 0.52230 0.53316 Alpha virt. eigenvalues -- 0.53415 0.53653 0.53887 0.54118 0.55309 Alpha virt. eigenvalues -- 0.55879 0.56234 0.56323 0.57255 0.57443 Alpha virt. eigenvalues -- 0.57817 0.57981 0.58279 0.58692 0.59228 Alpha virt. eigenvalues -- 0.59491 0.59828 0.60681 0.61191 0.61506 Alpha virt. eigenvalues -- 0.62379 0.63370 0.63683 0.64360 0.64480 Alpha virt. eigenvalues -- 0.64724 0.64844 0.65074 0.65450 0.66593 Alpha virt. eigenvalues -- 0.67336 0.68490 0.69784 0.69975 0.71279 Alpha virt. eigenvalues -- 0.71537 0.72645 0.73256 0.73685 0.74635 Alpha virt. eigenvalues -- 0.75837 0.76477 0.77237 0.77389 0.77769 Alpha virt. eigenvalues -- 0.78236 0.78722 0.78837 0.79527 0.79831 Alpha virt. eigenvalues -- 0.80367 0.80899 0.81454 0.81831 0.82478 Alpha virt. eigenvalues -- 0.82760 0.82983 0.83274 0.84390 0.85095 Alpha virt. eigenvalues -- 0.85819 0.85950 0.86672 0.86941 0.87219 Alpha virt. eigenvalues -- 0.87850 0.88284 0.88866 0.89278 0.90464 Alpha virt. eigenvalues -- 0.91509 0.92139 0.93132 0.93812 0.94322 Alpha virt. eigenvalues -- 0.94647 0.95045 0.96275 0.97169 0.97644 Alpha virt. eigenvalues -- 0.97954 0.98632 0.99369 1.00650 1.01279 Alpha virt. eigenvalues -- 1.02680 1.04001 1.04412 1.06109 1.07874 Alpha virt. eigenvalues -- 1.09698 1.10681 1.11472 1.12196 1.13123 Alpha virt. eigenvalues -- 1.13943 1.14385 1.15623 1.16199 1.16785 Alpha virt. eigenvalues -- 1.17833 1.18547 1.20135 1.20927 1.21279 Alpha virt. eigenvalues -- 1.22058 1.22552 1.24872 1.25673 1.26641 Alpha virt. eigenvalues -- 1.27164 1.27508 1.29607 1.29923 1.31282 Alpha virt. eigenvalues -- 1.31724 1.33036 1.33877 1.34814 1.35299 Alpha virt. eigenvalues -- 1.35524 1.36598 1.36822 1.37211 1.37396 Alpha virt. eigenvalues -- 1.38013 1.38368 1.38809 1.39908 1.40602 Alpha virt. eigenvalues -- 1.41738 1.42697 1.43069 1.43763 1.44820 Alpha virt. eigenvalues -- 1.45735 1.46735 1.47389 1.48231 1.49302 Alpha virt. eigenvalues -- 1.50575 1.51098 1.52215 1.52598 1.54229 Alpha virt. eigenvalues -- 1.55669 1.57544 1.58790 1.61898 1.62533 Alpha virt. eigenvalues -- 1.63958 1.65202 1.66998 1.67736 1.69676 Alpha virt. eigenvalues -- 1.71216 1.72133 1.73738 1.74235 1.74974 Alpha virt. eigenvalues -- 1.75617 1.75998 1.76819 1.77177 1.78466 Alpha virt. eigenvalues -- 1.79204 1.79832 1.80267 1.80936 1.81076 Alpha virt. eigenvalues -- 1.81368 1.82348 1.83940 1.84392 1.85158 Alpha virt. eigenvalues -- 1.86095 1.87287 1.88157 1.89006 1.90049 Alpha virt. eigenvalues -- 1.90832 1.91193 1.91377 1.92452 1.92555 Alpha virt. eigenvalues -- 1.93112 1.93223 1.93994 1.94749 1.95571 Alpha virt. eigenvalues -- 1.96277 1.96403 1.96997 1.97227 1.98975 Alpha virt. eigenvalues -- 1.99392 2.00164 2.01794 2.02637 2.04229 Alpha virt. eigenvalues -- 2.04627 2.05150 2.05630 2.06181 2.07289 Alpha virt. eigenvalues -- 2.07527 2.08741 2.09737 2.10279 2.11071 Alpha virt. eigenvalues -- 2.11450 2.12137 2.13613 2.14346 2.15102 Alpha virt. eigenvalues -- 2.16363 2.17174 2.18810 2.20065 2.21416 Alpha virt. eigenvalues -- 2.22098 2.23215 2.23825 2.24839 2.25014 Alpha virt. eigenvalues -- 2.26249 2.26472 2.26997 2.27348 2.29251 Alpha virt. eigenvalues -- 2.29376 2.30148 2.30324 2.31273 2.32086 Alpha virt. eigenvalues -- 2.33766 2.34402 2.34932 2.36368 2.37156 Alpha virt. eigenvalues -- 2.37873 2.38950 2.39658 2.40045 2.40552 Alpha virt. eigenvalues -- 2.41179 2.43274 2.44642 2.45079 2.45930 Alpha virt. eigenvalues -- 2.47082 2.48066 2.48218 2.49230 2.49411 Alpha virt. eigenvalues -- 2.49869 2.51599 2.52675 2.53228 2.54969 Alpha virt. eigenvalues -- 2.56000 2.56335 2.56933 2.57470 2.57890 Alpha virt. eigenvalues -- 2.58230 2.58979 2.59375 2.60221 2.60723 Alpha virt. eigenvalues -- 2.61049 2.63116 2.64057 2.65014 2.65337 Alpha virt. eigenvalues -- 2.66737 2.67746 2.67994 2.68414 2.68989 Alpha virt. eigenvalues -- 2.70878 2.72029 2.74107 2.74741 2.75245 Alpha virt. eigenvalues -- 2.76227 2.77750 2.78336 2.79164 2.81295 Alpha virt. eigenvalues -- 2.82074 2.82920 2.83300 2.85945 2.87918 Alpha virt. eigenvalues -- 2.88756 2.90365 2.90488 2.92572 2.93495 Alpha virt. eigenvalues -- 2.95181 2.97084 3.00211 3.03060 3.04045 Alpha virt. eigenvalues -- 3.05160 3.05621 3.07524 3.09199 3.11549 Alpha virt. eigenvalues -- 3.12514 3.17082 3.17875 3.18849 3.19110 Alpha virt. eigenvalues -- 3.22880 3.24779 3.25286 3.29773 3.31162 Alpha virt. eigenvalues -- 3.34558 3.35269 3.38009 3.39399 3.44705 Alpha virt. eigenvalues -- 3.45806 3.46534 3.47010 3.48721 3.51007 Alpha virt. eigenvalues -- 3.53111 3.54622 3.55810 3.76867 3.77523 Alpha virt. eigenvalues -- 3.82367 3.94737 4.00779 4.03978 4.04988 Alpha virt. eigenvalues -- 4.07029 4.08613 4.12254 4.13231 4.14074 Alpha virt. eigenvalues -- 4.14854 4.17288 4.20514 4.26547 4.30047 Alpha virt. eigenvalues -- 4.33540 4.35535 4.39612 4.41405 4.41669 Alpha virt. eigenvalues -- 4.42520 4.46498 4.51196 4.56938 4.62389 Alpha virt. eigenvalues -- 4.62551 4.74046 4.83934 4.89315 5.28030 Alpha virt. eigenvalues -- 5.63133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.392213 -0.000062 -0.000000 -0.000028 0.000012 -0.083845 2 F -0.000062 9.105390 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.082155 0.000000 -0.000000 -0.000000 4 O -0.000028 0.000014 0.000000 8.230060 -0.005081 0.003584 5 N 0.000012 -0.000464 -0.000000 -0.005081 6.702762 0.000014 6 N -0.083845 -0.000000 -0.000000 0.003584 0.000014 6.913559 7 N -0.000001 -0.000003 -0.000000 -0.017083 0.259685 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073912 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001314 0.000709 0.000000 0.218380 -0.034909 -0.003005 11 C -0.060459 -0.006283 -0.000000 -0.059425 0.003355 -0.059824 12 C 0.002149 -0.004006 -0.000000 -0.040934 0.239084 -0.004014 13 C -0.000147 -0.057572 0.000028 -0.050881 -0.006436 0.000069 14 C 0.003019 0.000089 -0.000000 -0.004160 -0.000071 -0.006792 15 C 0.283309 -0.000025 0.000000 -0.003314 0.000305 0.438080 16 C -0.000074 0.270556 0.003296 0.003025 -0.000365 -0.000000 17 C 0.000004 0.002903 0.003103 -0.007831 0.000934 0.000001 18 C -0.075993 -0.000000 -0.000000 0.000308 -0.000004 0.406475 19 C -0.000001 -0.037360 -0.038013 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041614 0.000884 0.000001 0.000000 21 C -0.000001 0.000044 0.000000 -0.000207 0.389341 -0.000000 22 C 0.307949 0.000000 0.000000 -0.000010 -0.000000 -0.108486 23 C -0.000000 0.002478 0.291357 -0.000013 0.000010 0.000000 24 C 0.004184 -0.000000 0.000000 0.000015 -0.000000 -0.062882 25 C 0.000000 -0.000000 0.000000 0.000267 -0.100963 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.005086 27 C 0.000135 -0.000000 0.000000 -0.000075 0.000000 -0.010777 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000810 30 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001252 0.014152 0.000000 0.003252 -0.000008 0.003995 33 H -0.001055 0.000155 0.000000 -0.000435 -0.036422 0.002900 34 H 0.001459 0.013655 0.000000 0.003470 -0.032399 0.000164 35 H 0.000261 -0.000002 -0.000000 0.008312 -0.000002 0.007429 36 H -0.000195 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001311 -0.000000 0.000000 0.000221 0.000001 -0.000349 38 H 0.000014 0.000001 0.000000 0.282014 -0.008217 0.000033 39 H 0.000000 -0.000020 -0.000022 0.021942 0.000048 -0.000000 40 H 0.000000 -0.000510 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001073 0.000003 -0.000001 0.000000 42 H -0.000000 0.000344 0.000000 0.000001 -0.041980 -0.000000 43 H -0.030589 0.000000 -0.000000 -0.000000 0.000000 0.004526 44 H 0.000000 -0.000000 0.000000 0.000004 0.005241 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000151 -0.000000 -0.000000 0.000341 -0.000000 0.019495 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 -0.001314 -0.060459 0.002149 2 F -0.000003 0.000002 0.000000 0.000709 -0.006283 -0.004006 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017083 -0.000015 -0.000000 0.218380 -0.059425 -0.040934 5 N 0.259685 -0.073912 0.000000 -0.034909 0.003355 0.239084 6 N 0.000003 0.000000 -0.000000 -0.003005 -0.059824 -0.004014 7 N 6.827932 -0.060546 0.000000 -0.000502 -0.000015 -0.053896 8 N -0.060546 6.744330 0.000000 -0.000164 0.000001 0.005133 9 N 0.000000 0.000000 6.734749 -0.000000 0.000000 0.000000 10 C -0.000502 -0.000164 -0.000000 4.918668 0.345034 0.332108 11 C -0.000015 0.000001 0.000000 0.345034 5.085563 -0.046835 12 C -0.053896 0.005133 0.000000 0.332108 -0.046835 5.019094 13 C -0.000808 -0.000327 -0.000000 0.278466 -0.059619 -0.060649 14 C -0.000001 -0.000000 -0.000000 -0.038077 0.360621 0.004758 15 C -0.000016 -0.000000 0.000000 -0.033450 0.321833 -0.007882 16 C -0.000022 -0.000043 0.000000 -0.051846 -0.000525 -0.005136 17 C 0.000598 -0.000069 -0.000000 -0.041002 -0.003103 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35 H -0.000000 -0.000000 0.000000 0.000181 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000008 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000136 -0.000000 -0.000000 0.000000 0.000000 43 H 0.507221 -0.000000 0.002115 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538449 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002115 -0.000000 0.584340 -0.000146 -0.005131 0.000016 46 H -0.000012 -0.000000 -0.000146 0.573651 0.000015 -0.005145 47 H -0.000001 0.000000 -0.005131 0.000015 0.570529 -0.000151 48 H 0.000000 0.000000 0.000016 -0.005145 -0.000151 0.572859 Mulliken charges: 1 1 S 0.258587 2 F -0.304176 3 F -0.297476 4 O -0.586201 5 N -0.259521 6 N -0.466396 7 N -0.323752 8 N -0.496595 9 N -0.533402 10 C 0.248036 11 C -0.097647 12 C -0.074314 13 C 0.030923 14 C -0.312379 15 C 0.064126 16 C 0.318102 17 C -0.128910 18 C 0.256959 19 C -0.194501 20 C -0.145501 21 C 0.285009 22 C -0.339799 23 C 0.355712 24 C 0.094967 25 C 0.228939 26 C -0.135271 27 C -0.123963 28 C -0.093815 29 C -0.088608 30 C 0.092702 31 C 0.253949 32 H 0.126109 33 H 0.165306 34 H 0.155321 35 H 0.134322 36 H 0.116614 37 H 0.116198 38 H 0.334261 39 H 0.123119 40 H 0.137170 41 H 0.124282 42 H 0.166489 43 H 0.166669 44 H 0.141510 45 H 0.119808 46 H 0.125864 47 H 0.131368 48 H 0.129804 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.258587 2 F -0.304176 3 F -0.297476 4 O -0.251941 5 N -0.259521 6 N -0.466396 7 N -0.323752 8 N -0.496595 9 N -0.533402 10 C 0.248036 11 C 0.028462 12 C 0.246313 13 C 0.030923 14 C 0.054756 15 C 0.064126 16 C 0.318102 17 C -0.005791 18 C 0.256959 19 C -0.057331 20 C -0.021220 21 C 0.451498 22 C -0.173130 23 C 0.355712 24 C 0.094967 25 C 0.370449 26 C -0.015463 27 C 0.001901 28 C 0.037553 29 C 0.041196 30 C 0.092702 31 C 0.253949 Electronic spatial extent (au): = 17493.1268 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3238 Y= -3.5075 Z= 5.3513 Tot= 8.3236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.9463 YY= -190.7099 ZZ= -167.4276 XY= -6.6396 XZ= 25.8782 YZ= -5.6195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5851 YY= 12.6514 ZZ= 35.9337 XY= -6.6396 XZ= 25.8782 YZ= -5.6195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -623.8490 YYY= 5.6917 ZZZ= -38.8119 XYY= 12.7355 XXY= -152.2358 XXZ= 224.4270 XZZ= -28.2783 YZZ= 14.2913 YYZ= -35.9486 XYZ= 23.7661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25696.8714 YYYY= -3118.0236 ZZZZ= -1946.9728 XXXY= -880.7264 XXXZ= 1631.8209 YYYX= 330.3678 YYYZ= 57.1127 ZZZX= 20.5613 ZZZY= 166.6447 XXYY= -3929.1353 XXZZ= -3395.4595 YYZZ= -827.6033 XXYZ= 118.4754 YYXZ= 58.1232 ZZXY= -61.1755 N-N= 3.079373168151D+03 E-N=-1.035961141928D+04 KE= 1.781584826739D+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 0.001167724 0.000607207 -0.001379196 2 9 -0.000393101 -0.000089406 -0.001535073 3 9 -0.002391187 -0.000326512 -0.000627051 4 8 0.001514190 0.001397697 -0.002039083 5 7 -0.001839337 0.001180522 0.000959921 6 7 0.000849380 0.000480537 -0.001822991 7 7 -0.000739386 0.001290818 0.000288622 8 7 -0.000207984 0.001275970 -0.001117062 9 7 0.001405641 0.000509790 -0.000664037 10 6 -0.001508337 -0.000855595 0.002367692 11 6 -0.000466065 -0.000001427 0.000469642 12 6 0.000098612 -0.001200689 0.000760625 13 6 0.000274188 0.000129473 -0.000568171 14 6 -0.000271391 -0.000095973 0.000488022 15 6 -0.001742943 -0.000901863 0.002333692 16 6 0.000358324 -0.000328085 0.001815381 17 6 0.000532130 -0.000015666 0.000298910 18 6 0.000303557 -0.000059011 0.000658369 19 6 -0.000669237 -0.000089058 -0.000064070 20 6 -0.000987124 0.000048847 -0.000806501 21 6 0.001432272 -0.004248749 0.002497600 22 6 -0.000028965 -0.000248997 0.000166417 23 6 0.003562162 0.000427450 0.001083936 24 6 -0.000701100 -0.000111266 0.000279382 25 6 0.001212001 0.001182404 -0.002809157 26 6 0.000577103 -0.000391918 0.001224226 27 6 0.000499300 0.000155828 -0.000247518 28 6 0.001181758 -0.000099279 0.000854181 29 6 -0.000324888 0.000653965 -0.002072504 30 6 -0.000169447 -0.000078344 0.000123522 31 6 -0.002437050 -0.000803967 0.000962446 32 1 0.000389405 0.000061703 -0.000527821 33 1 -0.000370404 0.000356725 0.000436396 34 1 0.000384075 0.000311854 -0.000322686 35 1 -0.000004653 -0.000492633 -0.000424778 36 1 0.000131708 -0.000043947 -0.000016298 37 1 -0.000116027 0.000146825 -0.000034359 38 1 -0.000800520 -0.000099202 -0.000223997 39 1 -0.000612636 0.000125404 -0.000338085 40 1 0.000102245 -0.000007961 0.000204300 41 1 0.000286806 0.000061088 -0.000194881 42 1 0.000324424 -0.000087438 -0.000048732 43 1 -0.000036532 -0.000082469 0.000213291 44 1 0.000093418 0.000065132 -0.000274901 45 1 0.000206077 0.000241871 -0.000351627 46 1 0.000747926 0.000318970 -0.000381821 47 1 -0.000407056 -0.000206757 0.000406350 48 1 -0.000409058 -0.000063869 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248749 RMS 0.000985571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003560907 RMS 0.000621642 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-7.34533434D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08804969 RMS(Int)= 0.00253432 Iteration 2 RMS(Cart)= 0.00464178 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00096 0.00000 -0.00327 -0.00327 3.34182 R2 3.26271 -0.00098 0.00000 -0.00344 -0.00344 3.25927 R3 2.57759 -0.00155 0.00000 -0.00298 -0.00298 2.57461 R4 2.54268 0.00249 0.00000 0.00444 0.00444 2.54713 R5 2.66779 0.00261 0.00000 0.00596 0.00596 2.67375 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84807 R7 2.57324 0.00167 0.00000 0.00283 0.00283 2.57607 R8 2.75199 0.00055 0.00000 0.00146 0.00146 2.75345 R9 2.55070 -0.00218 0.00000 -0.00406 -0.00406 2.54664 R10 2.45109 0.00243 0.00000 0.00378 0.00378 2.45488 R11 2.61489 0.00151 0.00000 0.00330 0.00330 2.61818 R12 2.50900 -0.00090 0.00000 -0.00156 -0.00156 2.50744 R13 2.50273 0.00356 0.00000 0.00606 0.00606 2.50879 R14 2.56601 0.00137 0.00000 0.00283 0.00283 2.56884 R15 2.19914 0.00164 0.00000 0.00130 0.00130 2.20044 R16 2.97246 0.00066 0.00000 0.00256 0.00256 2.97502 R17 2.93909 0.00039 0.00000 0.00142 0.00142 2.94051 R18 2.91495 0.00010 0.00000 0.00035 0.00035 2.91529 R19 2.90944 0.00027 0.00000 0.00096 0.00096 2.91040 R20 2.85632 0.00074 0.00000 0.00235 0.00235 2.85867 R21 2.06770 -0.00062 0.00000 -0.00181 -0.00181 2.06589 R22 2.06366 -0.00024 0.00000 -0.00070 -0.00070 2.06296 R23 2.05889 -0.00053 0.00000 -0.00152 -0.00152 2.05737 R24 2.64102 0.00037 0.00000 0.00082 0.00082 2.64184 R25 2.64636 0.00053 0.00000 0.00119 0.00119 2.64755 R26 2.06043 0.00011 0.00000 0.00030 0.00030 2.06073 R27 2.06510 -0.00011 0.00000 -0.00031 -0.00031 2.06479 R28 2.06632 -0.00018 0.00000 -0.00053 -0.00053 2.06579 R29 2.62193 0.00001 0.00000 0.00000 0.00000 2.62193 R30 2.63489 0.00016 0.00000 0.00036 0.00036 2.63525 R31 2.04710 -0.00012 0.00000 -0.00034 -0.00034 2.04676 R32 2.59785 -0.00016 0.00000 -0.00047 -0.00047 2.59738 R33 2.78599 0.00013 0.00000 0.00036 0.00036 2.78636 R34 2.62685 -0.00006 0.00000 -0.00015 -0.00015 2.62670 R35 2.04646 0.00009 0.00000 0.00024 0.00024 2.04670 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62504 R37 2.04818 0.00009 0.00000 0.00026 0.00026 2.04844 R38 2.04283 -0.00014 0.00000 -0.00039 -0.00039 2.04244 R39 2.04052 0.00015 0.00000 0.00040 0.00040 2.04093 R40 2.65668 0.00101 0.00000 0.00226 0.00226 2.65895 R41 2.65658 0.00132 0.00000 0.00293 0.00293 2.65951 R42 2.04273 0.00024 0.00000 0.00067 0.00067 2.04340 R43 2.62246 -0.00034 0.00000 -0.00070 -0.00070 2.62176 R44 2.05053 -0.00041 0.00000 -0.00117 -0.00117 2.04936 R45 2.62445 -0.00053 0.00000 -0.00113 -0.00113 2.62332 R46 2.04773 -0.00042 0.00000 -0.00118 -0.00118 2.04656 R47 2.65648 0.00104 0.00000 0.00233 0.00233 2.65881 R48 2.04966 -0.00012 0.00000 -0.00032 -0.00032 2.04934 R49 2.65456 0.00069 0.00000 0.00153 0.00153 2.65609 R50 2.04987 -0.00003 0.00000 -0.00009 -0.00009 2.04977 R51 2.70765 -0.00110 0.00000 -0.00271 -0.00271 2.70494 A1 1.55421 0.00108 0.00000 0.00333 0.00334 1.55755 A2 1.88035 -0.00049 0.00000 -0.00302 -0.00302 1.87733 A3 2.09895 -0.00033 0.00000 -0.00096 -0.00097 2.09798 A4 1.90495 0.00057 0.00000 0.00173 0.00173 1.90668 A5 2.27888 -0.00024 0.00000 -0.00062 -0.00062 2.27826 A6 1.96577 -0.00073 0.00000 -0.00157 -0.00157 1.96420 A7 1.79023 0.00146 0.00000 0.00497 0.00497 1.79520 A8 1.79080 0.00119 0.00000 0.00668 0.00668 1.79747 A9 1.87027 0.00075 0.00000 0.00666 0.00666 1.87693 A10 1.90410 -0.00027 0.00000 -0.00166 -0.00166 1.90243 A11 1.93188 -0.00045 0.00000 -0.00471 -0.00470 1.92717 A12 1.91944 -0.00023 0.00000 0.00008 0.00007 1.91951 A13 1.90703 -0.00029 0.00000 -0.00164 -0.00163 1.90540 A14 1.93022 0.00050 0.00000 0.00141 0.00141 1.93163 A15 1.94117 0.00034 0.00000 0.00453 0.00449 1.94566 A16 1.97544 0.00027 0.00000 0.00571 0.00568 1.98112 A17 1.85296 -0.00018 0.00000 -0.00369 -0.00367 1.84929 A18 1.91660 -0.00010 0.00000 0.00272 0.00268 1.91927 A19 1.90259 -0.00034 0.00000 -0.00779 -0.00778 1.89480 A20 1.87154 -0.00002 0.00000 -0.00261 -0.00260 1.86895 A21 1.95486 -0.00050 0.00000 -0.00200 -0.00200 1.95285 A22 1.89171 -0.00042 0.00000 -0.00641 -0.00640 1.88530 A23 1.87492 0.00037 0.00000 0.00370 0.00370 1.87862 A24 1.89069 0.00060 0.00000 0.00322 0.00321 1.89389 A25 1.94157 0.00021 0.00000 0.00345 0.00344 1.94501 A26 1.90925 -0.00028 0.00000 -0.00233 -0.00233 1.90692 A27 2.14895 -0.00045 0.00000 -0.00186 -0.00186 2.14709 A28 2.10690 0.00045 0.00000 0.00170 0.00169 2.10860 A29 2.02730 0.00000 0.00000 0.00015 0.00015 2.02745 A30 1.91999 0.00096 0.00000 0.00674 0.00673 1.92673 A31 1.93281 -0.00003 0.00000 -0.00044 -0.00044 1.93237 A32 1.91992 -0.00021 0.00000 -0.00183 -0.00183 1.91809 A33 1.90125 -0.00038 0.00000 -0.00135 -0.00136 1.89989 A34 1.89792 -0.00032 0.00000 -0.00150 -0.00150 1.89642 A35 1.89130 -0.00004 0.00000 -0.00176 -0.00177 1.88954 A36 1.97900 -0.00052 0.00000 -0.00150 -0.00151 1.97749 A37 2.10844 -0.00016 0.00000 -0.00105 -0.00106 2.10738 A38 2.19537 0.00068 0.00000 0.00230 0.00228 2.19764 A39 2.08094 -0.00000 0.00000 -0.00004 -0.00005 2.08090 A40 2.04026 0.00004 0.00000 0.00013 0.00012 2.04037 A41 2.16199 -0.00003 0.00000 -0.00009 -0.00009 2.16189 A42 2.13277 0.00006 0.00000 0.00046 0.00046 2.13323 A43 2.05302 0.00066 0.00000 0.00411 0.00410 2.05713 A44 2.09736 -0.00072 0.00000 -0.00453 -0.00454 2.09283 A45 1.99731 0.00023 0.00000 0.00096 0.00095 1.99826 A46 2.07256 0.00133 0.00000 0.00530 0.00530 2.07785 A47 2.21331 -0.00156 0.00000 -0.00624 -0.00624 2.20707 A48 2.04788 -0.00025 0.00000 -0.00120 -0.00120 2.04669 A49 2.11256 -0.00009 0.00000 -0.00075 -0.00075 2.11181 A50 2.12275 0.00034 0.00000 0.00194 0.00194 2.12469 A51 2.06996 -0.00046 0.00000 -0.00202 -0.00202 2.06794 A52 2.12265 -0.00012 0.00000 -0.00115 -0.00115 2.12150 A53 2.09058 0.00058 0.00000 0.00317 0.00317 2.09374 A54 1.93194 -0.00133 0.00000 -0.00543 -0.00544 1.92650 A55 2.14314 0.00039 0.00000 0.00100 0.00101 2.14415 A56 2.20809 0.00094 0.00000 0.00443 0.00443 2.21252 A57 1.92847 -0.00005 0.00000 -0.00122 -0.00122 1.92724 A58 2.10588 -0.00016 0.00000 -0.00054 -0.00054 2.10534 A59 2.24883 0.00021 0.00000 0.00175 0.00175 2.25058 A60 2.07020 -0.00020 0.00000 -0.00079 -0.00080 2.06940 A61 2.08652 -0.00048 0.00000 -0.00189 -0.00189 2.08463 A62 2.12646 0.00068 0.00000 0.00269 0.00269 2.12915 A63 2.12836 -0.00125 0.00000 -0.00502 -0.00502 2.12335 A64 2.08484 0.00115 0.00000 0.00456 0.00456 2.08940 A65 2.06998 0.00010 0.00000 0.00046 0.00046 2.07044 A66 2.00683 -0.00189 0.00000 -0.00793 -0.00793 1.99889 A67 2.12226 0.00077 0.00000 0.00286 0.00286 2.12512 A68 2.15409 0.00112 0.00000 0.00507 0.00507 2.15916 A69 2.11130 -0.00015 0.00000 -0.00051 -0.00051 2.11079 A70 2.09860 0.00030 0.00000 0.00165 0.00165 2.10025 A71 2.07326 -0.00015 0.00000 -0.00113 -0.00113 2.07213 A72 2.10886 0.00039 0.00000 0.00181 0.00181 2.11067 A73 2.07053 0.00062 0.00000 0.00415 0.00415 2.07467 A74 2.10380 -0.00101 0.00000 -0.00595 -0.00595 2.09785 A75 2.09464 -0.00053 0.00000 -0.00220 -0.00220 2.09244 A76 2.10087 -0.00035 0.00000 -0.00273 -0.00273 2.09814 A77 2.08767 0.00088 0.00000 0.00493 0.00493 2.09260 A78 2.09664 -0.00097 0.00000 -0.00429 -0.00429 2.09235 A79 2.09945 0.00006 0.00000 -0.00048 -0.00049 2.09897 A80 2.08709 0.00091 0.00000 0.00478 0.00478 2.09186 A81 2.08494 0.00115 0.00000 0.00474 0.00474 2.08968 A82 2.09717 -0.00033 0.00000 -0.00140 -0.00140 2.09577 A83 2.10107 -0.00082 0.00000 -0.00334 -0.00334 2.09774 A84 3.14026 0.00005 0.00000 0.00278 0.00278 3.14304 A85 3.14118 -0.00001 0.00000 -0.00081 -0.00081 3.14037 D1 0.00610 -0.00002 0.00000 0.00001 0.00001 0.00611 D2 3.11992 -0.00012 0.00000 -0.00918 -0.00917 3.11075 D3 -0.00433 0.00005 0.00000 0.00228 0.00228 -0.00205 D4 3.13310 0.00001 0.00000 0.00039 0.00039 3.13349 D5 -2.77069 -0.00052 0.00000 -0.03012 -0.03013 -2.80082 D6 -0.69324 -0.00051 0.00000 -0.02716 -0.02716 -0.72040 D7 1.43453 -0.00037 0.00000 -0.02952 -0.02951 1.40502 D8 3.11496 -0.00003 0.00000 -0.00053 -0.00055 3.11440 D9 0.00109 -0.00011 0.00000 -0.00569 -0.00571 -0.00462 D10 -1.00430 -0.00003 0.00000 0.00066 0.00065 -1.00365 D11 1.08060 0.00013 0.00000 -0.00075 -0.00075 1.07985 D12 -3.14131 -0.00023 0.00000 -0.00490 -0.00491 3.13697 D13 2.10280 0.00009 0.00000 0.00711 0.00710 2.10991 D14 -2.09549 0.00024 0.00000 0.00570 0.00571 -2.08978 D15 -0.03420 -0.00011 0.00000 0.00155 0.00155 -0.03266 D16 -0.00600 0.00012 0.00000 0.00577 0.00576 -0.00024 D17 3.14105 0.00014 0.00000 0.00622 0.00621 -3.13593 D18 -3.11606 0.00003 0.00000 -0.00009 -0.00011 -3.11617 D19 0.03099 0.00004 0.00000 0.00035 0.00035 0.03133 D20 -0.00607 -0.00002 0.00000 -0.00231 -0.00231 -0.00838 D21 -3.11826 0.00010 0.00000 0.00749 0.00750 -3.11076 D22 0.00267 0.00006 0.00000 0.00422 0.00422 0.00689 D23 -3.13360 0.00002 0.00000 0.00134 0.00133 -3.13227 D24 0.00415 0.00008 0.00000 0.00402 0.00400 0.00816 D25 3.14048 0.00007 0.00000 0.00304 0.00304 -3.13966 D26 0.00792 -0.00006 0.00000 -0.00304 -0.00304 0.00488 D27 -3.13938 -0.00008 0.00000 -0.00352 -0.00353 3.14027 D28 -0.00763 -0.00001 0.00000 -0.00073 -0.00072 -0.00836 D29 3.13933 -0.00000 0.00000 0.00027 0.00027 3.13960 D30 -0.89329 -0.00028 0.00000 -0.05036 -0.05037 -0.94366 D31 1.27412 0.00005 0.00000 -0.03886 -0.03885 1.23527 D32 -2.96063 0.00006 0.00000 -0.04124 -0.04124 -3.00187 D33 -2.96082 -0.00026 0.00000 -0.05229 -0.05230 -3.01312 D34 -0.79341 0.00007 0.00000 -0.04079 -0.04078 -0.83419 D35 1.25503 0.00008 0.00000 -0.04317 -0.04317 1.21186 D36 1.20062 -0.00054 0.00000 -0.05303 -0.05304 1.14758 D37 -2.91515 -0.00021 0.00000 -0.04154 -0.04153 -2.95668 D38 -0.86671 -0.00020 0.00000 -0.04392 -0.04392 -0.91063 D39 1.16368 -0.00076 0.00000 -0.06611 -0.06611 1.09757 D40 -0.92181 -0.00032 0.00000 -0.05905 -0.05905 -0.98086 D41 -3.02090 -0.00049 0.00000 -0.06035 -0.06035 -3.08126 D42 -3.07293 -0.00014 0.00000 -0.05898 -0.05898 -3.13191 D43 1.12476 0.00030 0.00000 -0.05192 -0.05192 1.07285 D44 -0.97433 0.00013 0.00000 -0.05322 -0.05322 -1.02755 D45 -0.96509 -0.00034 0.00000 -0.06006 -0.06006 -1.02515 D46 -3.05058 0.00011 0.00000 -0.05300 -0.05300 -3.10358 D47 1.13351 -0.00006 0.00000 -0.05430 -0.05430 1.07921 D48 -3.08044 -0.00007 0.00000 -0.10310 -0.10310 3.09964 D49 0.07059 -0.00004 0.00000 -0.10106 -0.10106 -0.03046 D50 1.14713 -0.00055 0.00000 -0.10746 -0.10746 1.03968 D51 -1.98502 -0.00052 0.00000 -0.10541 -0.10541 -2.09043 D52 -0.96807 -0.00038 0.00000 -0.10738 -0.10738 -1.07545 D53 2.18296 -0.00035 0.00000 -0.10533 -0.10533 2.07763 D54 1.12279 0.00029 0.00000 0.01313 0.01313 1.13592 D55 -0.97986 0.00016 0.00000 0.01070 0.01070 -0.96916 D56 -3.07008 0.00036 0.00000 0.01435 0.01435 -3.05572 D57 -1.07757 -0.00023 0.00000 0.00040 0.00040 -1.07718 D58 3.10296 -0.00036 0.00000 -0.00203 -0.00203 3.10092 D59 1.01274 -0.00016 0.00000 0.00162 0.00162 1.01436 D60 -3.12317 0.00006 0.00000 0.00652 0.00652 -3.11665 D61 1.05736 -0.00008 0.00000 0.00409 0.00409 1.06145 D62 -1.03285 0.00013 0.00000 0.00775 0.00774 -1.02511 D63 1.96571 -0.00014 0.00000 0.00121 0.00121 1.96692 D64 -1.20730 -0.00027 0.00000 -0.00926 -0.00927 -1.21657 D65 -2.13671 0.00042 0.00000 0.01350 0.01351 -2.12321 D66 0.97346 0.00029 0.00000 0.00302 0.00302 0.97648 D67 -0.07181 -0.00006 0.00000 0.00417 0.00418 -0.06764 D68 3.03836 -0.00019 0.00000 -0.00631 -0.00631 3.03205 D69 0.00419 -0.00019 0.00000 -0.00792 -0.00792 -0.00373 D70 -3.13735 -0.00002 0.00000 -0.00043 -0.00043 -3.13778 D71 3.13674 -0.00021 0.00000 -0.00987 -0.00987 3.12687 D72 -0.00480 -0.00004 0.00000 -0.00238 -0.00238 -0.00718 D73 3.13683 0.00003 0.00000 0.00103 0.00103 3.13786 D74 0.00360 -0.00008 0.00000 -0.00421 -0.00422 -0.00062 D75 0.00404 0.00006 0.00000 0.00295 0.00296 0.00700 D76 -3.12918 -0.00005 0.00000 -0.00229 -0.00230 -3.13148 D77 -3.13952 0.00018 0.00000 0.00791 0.00790 -3.13162 D78 0.00239 0.00014 0.00000 0.00643 0.00643 0.00882 D79 0.00202 0.00001 0.00000 0.00058 0.00058 0.00260 D80 -3.13925 -0.00002 0.00000 -0.00090 -0.00090 -3.14016 D81 -0.00065 -0.00004 0.00000 -0.00175 -0.00175 -0.00240 D82 3.14141 -0.00003 0.00000 -0.00156 -0.00156 3.13985 D83 3.13237 0.00008 0.00000 0.00366 0.00364 3.13602 D84 -0.00876 0.00009 0.00000 0.00385 0.00384 -0.00492 D85 0.00202 -0.00008 0.00000 -0.00412 -0.00412 -0.00210 D86 -3.13497 -0.00003 0.00000 -0.00203 -0.00203 -3.13699 D87 3.13779 -0.00002 0.00000 -0.00093 -0.00094 3.13685 D88 0.00080 0.00002 0.00000 0.00116 0.00116 0.00195 D89 -3.04586 -0.00001 0.00000 -0.00112 -0.00112 -3.04698 D90 0.09698 -0.00001 0.00000 -0.00110 -0.00110 0.09588 D91 0.10179 -0.00006 0.00000 -0.00442 -0.00442 0.09737 D92 -3.03856 -0.00006 0.00000 -0.00439 -0.00439 -3.04296 D93 3.14133 0.00002 0.00000 0.00068 0.00068 -3.14117 D94 0.00175 0.00002 0.00000 0.00079 0.00079 0.00254 D95 -0.00058 0.00005 0.00000 0.00217 0.00217 0.00159 D96 -3.14017 0.00005 0.00000 0.00228 0.00228 -3.13788 D97 3.14122 -0.00000 0.00000 -0.00011 -0.00011 3.14111 D98 -0.00240 -0.00000 0.00000 -0.00022 -0.00022 -0.00262 D99 -0.00083 -0.00001 0.00000 -0.00030 -0.00030 -0.00113 D100 3.13874 -0.00001 0.00000 -0.00041 -0.00041 3.13833 D101 -3.13562 -0.00001 0.00000 -0.00045 -0.00045 -3.13607 D102 0.01399 -0.00004 0.00000 -0.00188 -0.00188 0.01211 D103 0.00474 -0.00001 0.00000 -0.00047 -0.00047 0.00427 D104 -3.12884 -0.00004 0.00000 -0.00190 -0.00190 -3.13073 D105 3.13630 0.00002 0.00000 0.00081 0.00081 3.13711 D106 -0.00342 0.00002 0.00000 0.00113 0.00113 -0.00229 D107 -0.00409 0.00002 0.00000 0.00084 0.00084 -0.00326 D108 3.13937 0.00003 0.00000 0.00116 0.00116 3.14053 D109 -0.00219 -0.00001 0.00000 -0.00021 -0.00021 -0.00240 D110 -3.14010 -0.00002 0.00000 -0.00070 -0.00070 -3.14080 D111 3.13151 0.00003 0.00000 0.00120 0.00120 3.13271 D112 -0.00641 0.00002 0.00000 0.00072 0.00072 -0.00569 D113 0.00091 -0.00001 0.00000 -0.00051 -0.00051 0.00039 D114 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 D115 3.14059 -0.00002 0.00000 -0.00083 -0.00083 3.13976 D116 -0.00010 -0.00000 0.00000 -0.00019 -0.00019 -0.00029 D117 -0.00109 0.00001 0.00000 0.00054 0.00054 -0.00054 D118 -3.14112 -0.00001 0.00000 -0.00029 -0.00029 -3.14141 D119 3.13686 0.00002 0.00000 0.00101 0.00101 3.13786 D120 -0.00317 0.00000 0.00000 0.00018 0.00018 -0.00300 D121 0.00172 -0.00000 0.00000 -0.00018 -0.00018 0.00154 D122 -3.14144 0.00001 0.00000 0.00065 0.00065 -3.14078 D123 -3.14077 -0.00002 0.00000 -0.00083 -0.00083 -3.14159 D124 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.003561 0.000002 NO RMS Force 0.000622 0.000001 NO Maximum Displacement 0.555242 0.000006 NO RMS Displacement 0.088790 0.000004 NO Predicted change in Energy=-4.114996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769837 -1.764643 2.601097 2 9 0 -3.553914 -1.333516 1.700870 3 9 0 -7.038915 -1.186386 -1.444843 4 8 0 -0.894408 0.278248 -1.252667 5 7 0 -2.097968 2.086079 0.698113 6 7 0 1.540672 -1.019098 0.259655 7 7 0 -1.697877 2.778121 -0.406114 8 7 0 -3.383541 3.865923 0.633743 9 7 0 8.640447 1.015023 -1.685213 10 6 0 -1.585602 -0.216249 -0.121459 11 6 0 -0.903518 -1.572340 0.295954 12 6 0 -1.467268 0.816834 1.036139 13 6 0 -3.065797 -0.479175 -0.467636 14 6 0 -0.838516 -2.558008 -0.885655 15 6 0 0.473230 -1.395319 0.897303 16 6 0 -3.977630 -1.017453 0.445175 17 6 0 -3.565444 -0.194992 -1.745313 18 6 0 2.661572 -0.986441 1.073337 19 6 0 -5.310860 -1.265097 0.151514 20 6 0 -4.896617 -0.425058 -2.091324 21 6 0 -3.102280 2.752873 1.300465 22 6 0 2.431478 -1.361172 2.375571 23 6 0 -5.748265 -0.956786 -1.131332 24 6 0 3.952386 -0.566582 0.497489 25 6 0 -2.503754 3.832232 -0.401982 26 6 0 5.145368 -0.620186 1.241613 27 6 0 4.005125 -0.097180 -0.828225 28 6 0 6.350824 -0.215197 0.686939 29 6 0 5.205800 0.309540 -1.393958 30 6 0 6.389965 0.254363 -0.638799 31 6 0 7.631473 0.673018 -1.215224 32 1 0 -1.540618 -2.002413 1.073306 33 1 0 -0.408827 1.005527 1.225462 34 1 0 -1.935009 0.448479 1.947640 35 1 0 -0.188429 -2.168742 -1.669896 36 1 0 -1.833917 -2.726692 -1.303487 37 1 0 -0.441684 -3.518781 -0.547332 38 1 0 -1.090443 1.233706 -1.323886 39 1 0 -2.880068 0.214091 -2.477439 40 1 0 -5.977702 -1.682718 0.895791 41 1 0 -5.272071 -0.199606 -3.082906 42 1 0 -3.581816 2.400485 2.202696 43 1 0 3.127817 -1.416526 3.199267 44 1 0 -2.446384 4.595536 -1.165744 45 1 0 5.138292 -0.986710 2.262250 46 1 0 3.089391 -0.055211 -1.404887 47 1 0 7.263418 -0.262181 1.270913 48 1 0 5.233643 0.671195 -2.416205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437465 0.000000 3 F 8.813660 4.697062 0.000000 4 O 4.668469 4.288839 6.319577 0.000000 5 N 5.164659 3.849536 6.301924 2.919307 0.000000 6 N 2.575339 5.303844 8.748864 3.146401 4.803548 7 N 5.980771 4.978938 6.732234 2.758910 1.363199 8 N 7.268032 5.310551 6.573287 4.756652 2.196517 9 N 9.383256 12.871815 15.834973 9.573055 11.051740 10 C 3.918919 2.905757 5.694834 1.414888 2.496984 11 C 2.854957 3.009223 6.389243 2.413086 3.869428 12 C 3.757359 3.069196 6.419611 2.420099 1.457061 13 C 5.077561 2.381297 4.152199 2.429998 2.979293 14 C 3.920926 3.944981 6.374872 2.860449 5.065775 15 C 1.768414 4.106998 7.871571 3.048546 4.332535 16 C 5.267326 1.362425 3.601690 3.750702 3.637171 17 C 6.336382 3.629400 3.624658 2.757007 3.650630 18 C 2.553098 6.256719 10.024004 4.433366 5.677534 19 C 6.574563 2.343511 2.353874 4.884535 4.674593 20 C 7.478101 4.124183 2.363683 4.149176 4.681795 21 C 6.090392 4.130724 6.208992 4.185326 1.347622 22 C 1.724733 6.023363 10.213445 5.187806 5.934078 23 C 7.554423 3.602564 1.347881 5.009986 5.092206 24 C 3.998642 7.640736 11.178797 5.221896 6.609360 25 C 7.145619 5.675366 6.844105 3.993052 2.103312 26 C 4.722632 8.740553 12.489771 6.596022 7.751463 27 C 5.000777 8.066221 11.114739 4.932193 6.659135 28 C 6.100181 10.019109 13.593117 7.516579 8.756603 29 C 6.319848 9.434521 12.335860 6.101925 7.802428 30 C 6.794053 10.338092 13.529977 7.310232 8.785643 31 C 8.221225 11.732121 14.789537 8.535098 10.015969 32 H 2.780086 2.212378 6.102315 3.321017 4.143328 33 H 3.309903 3.948254 7.476167 2.627898 2.073375 34 H 3.555433 2.420177 6.342837 3.369539 2.066302 35 H 4.395788 4.835924 6.924221 2.580745 5.230421 36 H 4.790704 3.731687 5.429966 3.148797 5.219089 37 H 3.802286 4.417665 7.054718 3.888429 5.975689 38 H 5.277899 4.669954 6.423067 0.977958 2.414565 39 H 6.559628 4.506376 4.508170 2.333887 3.768309 40 H 6.960177 2.577760 2.617458 5.856718 5.412508 41 H 8.441675 5.207910 2.603598 4.768863 5.440164 42 H 6.036878 3.767675 6.174279 4.864729 2.136452 43 H 2.457450 6.848183 11.179586 6.234602 6.769995 44 H 8.061330 6.678156 7.389172 4.588591 3.145272 45 H 4.450101 8.717216 12.730545 7.095648 8.015735 46 H 4.934612 7.444011 10.191356 4.000628 5.993032 47 H 6.796571 10.878754 14.587194 8.556322 9.668401 48 H 7.143681 9.909103 12.450295 6.249899 8.090327 6 7 8 9 10 6 N 0.000000 7 N 5.034911 0.000000 8 N 6.946312 2.259663 0.000000 9 N 7.637209 10.565299 12.573045 0.000000 10 C 3.250139 3.009965 4.524052 10.417938 0.000000 11 C 2.506284 4.477770 5.986595 10.084976 1.574311 12 C 3.608501 2.445388 3.623668 10.469524 1.556052 13 C 4.694680 3.533407 4.493759 11.863863 1.542707 14 C 3.056225 5.426116 7.074787 10.161524 2.574095 15 C 1.299065 4.881619 6.528768 8.898459 2.582029 16 C 5.521420 4.508697 4.922993 12.957059 2.585498 17 C 5.547204 3.757748 4.709993 12.265868 2.560688 18 C 1.385483 5.946890 7.764153 6.882034 4.478753 19 C 6.856799 5.450891 5.502224 14.255226 3.879709 20 C 6.878858 4.830345 5.303575 13.619503 3.858340 21 C 6.071907 2.210293 1.327594 12.240344 3.624620 22 C 2.321131 6.474804 8.010676 7.790222 4.866512 23 C 7.420736 5.557078 5.653842 14.533748 4.346953 24 C 2.465299 6.627896 8.572134 5.407733 5.583470 25 C 6.350634 1.326877 1.359370 11.566182 4.160756 26 C 3.757287 7.816232 9.655929 4.843118 6.879469 27 C 2.847270 6.400763 8.510930 4.843308 5.636482 28 C 4.895549 8.656576 10.555389 3.518937 7.977492 29 C 4.234724 7.398006 9.515052 3.518427 6.929564 30 C 5.093581 8.475652 10.496864 2.595815 8.006172 31 C 6.491255 9.598067 11.616534 1.164425 9.324247 32 H 3.335159 5.006688 6.166599 10.971255 2.149388 33 H 2.971942 2.732358 4.169043 9.505865 2.166041 34 H 4.133211 3.320184 3.937447 11.196377 2.201163 35 H 2.834544 5.324194 7.206433 9.385395 2.856918 36 H 4.092327 5.579136 7.043917 11.129171 2.785888 37 H 3.290801 6.422534 8.036374 10.214462 3.520885 38 H 3.808608 1.896444 4.002396 9.740051 1.947660 39 H 5.343724 3.501745 4.823776 11.575465 2.722403 40 H 7.574365 6.317512 6.130723 15.087401 4.740873 41 H 7.632676 5.367210 5.823105 14.035206 4.728688 42 H 6.458239 3.240020 2.156023 12.900351 4.029128 43 H 3.364267 7.340378 8.768350 7.756266 5.889330 44 H 7.032247 2.107201 2.156097 11.662236 4.998475 45 H 4.117560 8.247867 9.940911 5.643978 7.175404 46 H 2.469476 5.651837 7.837739 5.660230 4.850637 47 H 5.860494 9.610445 11.437000 3.502305 8.958011 48 H 4.863677 7.518349 9.683198 3.501268 7.249518 11 12 13 14 15 11 C 0.000000 12 C 2.563950 0.000000 13 C 2.540380 2.548778 0.000000 14 C 1.540118 3.934231 3.075234 0.000000 15 C 1.512744 2.945917 3.902190 2.500292 0.000000 16 C 3.127352 3.164769 1.398001 3.741451 4.489695 17 C 3.626252 3.628031 1.401023 3.709311 4.973438 18 C 3.695602 4.505608 5.952703 4.307910 2.233161 19 C 4.420399 4.459843 2.457912 4.769612 5.833426 20 C 4.791680 4.804556 2.447692 4.740390 6.221620 21 C 4.954904 2.547819 3.684243 6.173265 5.491294 22 C 3.935937 4.662404 6.251542 4.770835 2.453809 23 C 5.087988 5.115720 2.804325 5.170097 6.558557 24 C 4.963061 5.619309 7.084772 5.369507 3.598775 25 C 5.679548 3.497874 4.348382 6.621338 6.154499 26 C 6.195958 6.770096 8.388363 6.639826 4.748500 27 C 5.247347 5.853064 7.090408 5.433215 4.139673 28 C 7.390548 7.893643 9.490810 7.723239 5.998588 29 C 6.612190 7.119871 8.360590 6.709319 5.527535 30 C 7.576642 8.053440 9.485716 7.760238 6.331572 31 C 8.953847 9.374242 10.785083 9.071320 7.744755 32 H 1.093223 2.820445 2.649703 2.153871 2.110717 33 H 2.784620 1.091671 3.482873 4.164160 2.578716 34 H 2.806377 1.088715 2.823611 4.274204 3.209737 35 H 2.175227 4.227496 3.546733 1.090493 2.761610 36 H 2.180913 4.262025 2.695832 1.092640 3.455280 37 H 2.170956 4.728293 4.016407 1.093171 2.726376 38 H 3.245415 2.426005 2.751208 3.825259 3.780281 39 H 3.845750 3.834649 2.134109 3.792920 5.022320 40 H 5.110708 5.158631 3.433168 5.509167 6.457332 41 H 5.690812 5.698790 3.432993 5.481458 7.090859 42 H 5.156771 2.887927 3.960984 6.453701 5.705750 43 H 4.970429 5.548137 7.258488 5.807009 3.513732 44 H 6.523779 4.481691 5.159817 7.337362 6.976435 45 H 6.380654 6.956259 8.661231 6.935453 4.877790 46 H 4.597593 5.242348 6.240555 4.686368 3.733667 47 H 8.328620 8.800243 10.476751 8.692695 6.894218 48 H 7.074885 7.539370 8.602382 7.045669 6.157219 16 17 18 19 20 16 C 0.000000 17 C 2.375832 0.000000 18 C 6.668925 6.880909 0.000000 19 C 1.387468 2.790977 8.030385 0.000000 20 C 2.762118 1.394517 8.213188 2.430552 0.000000 21 C 3.963978 4.263941 6.874304 4.726733 4.982282 22 C 6.702331 7.369174 1.374474 8.056020 8.633102 23 C 2.371540 2.392072 8.694067 1.389990 1.389109 24 C 7.942995 7.854044 1.474477 9.295985 9.221000 25 C 5.139010 4.376101 7.216424 5.845422 5.167610 26 C 9.166309 9.218501 2.516287 10.532660 10.582439 27 C 8.135898 7.626542 2.492360 9.439889 8.996885 28 C 10.362386 10.210222 3.788760 11.721086 11.587396 29 C 9.459319 8.792766 3.773621 10.745609 10.153068 30 C 10.501407 10.026787 4.286247 11.825509 11.399929 31 C 11.848455 11.243015 5.717625 13.157821 12.606600 32 H 2.702540 3.912966 4.323263 3.950704 4.875004 33 H 4.175841 4.497886 3.663118 5.508087 5.760895 34 H 2.928935 4.087820 4.894074 4.190320 5.084036 35 H 4.489659 3.912238 4.128641 5.511207 5.038360 36 H 3.251896 3.098855 5.374680 4.042576 3.911310 37 H 4.443492 4.715994 4.320823 5.410762 5.639279 38 H 4.066096 2.888669 4.975274 5.121790 4.222253 39 H 3.356042 1.083097 6.690222 3.874034 2.150364 40 H 2.155440 3.873983 8.669106 1.083067 3.416623 41 H 3.846012 2.168352 8.990893 3.405619 1.083987 42 H 3.863658 4.724780 7.192122 4.542404 5.305752 43 H 7.630967 8.410752 2.218543 8.973460 9.662551 44 H 6.037004 4.953520 7.890702 6.654879 5.662747 45 H 9.295307 9.614696 2.747299 10.663840 10.953011 46 H 7.368272 6.665003 2.681756 8.628466 8.023984 47 H 11.296612 11.241280 4.662679 12.663782 12.617354 48 H 9.792169 8.867035 4.641143 11.024017 10.194582 21 22 23 24 25 21 C 0.000000 22 C 6.978804 0.000000 23 C 5.164924 8.908989 0.000000 24 C 7.837848 2.543959 9.844183 0.000000 25 C 2.102753 7.683929 5.830394 7.863863 0.000000 26 C 8.910930 3.033170 11.154165 1.407054 9.001916 27 C 7.947914 3.786601 9.795888 1.407350 7.614951 28 C 9.927086 4.418825 12.257407 2.431434 9.796478 29 C 9.069399 4.969658 11.030145 2.432326 8.534085 30 C 10.005299 5.231252 12.208444 2.811920 9.589341 31 C 11.219088 6.638651 13.478898 4.243309 10.647292 32 H 5.010303 4.229023 4.863955 5.706686 6.094849 33 H 3.211469 3.871867 6.157495 4.692723 3.876538 34 H 2.663004 4.745964 5.098603 6.147740 4.158602 35 H 6.444833 4.886910 5.715826 4.940731 6.555915 36 H 6.197980 5.796008 4.299341 6.433575 6.654388 37 H 7.058808 4.631813 5.921544 5.395829 7.636140 38 H 3.639035 5.729163 5.150789 5.655844 3.098337 39 H 4.557121 7.365167 3.377796 7.492801 4.188088 40 H 5.301537 8.544440 2.165374 10.000553 6.645841 41 H 5.713061 9.512564 2.146793 9.901742 5.577334 42 H 1.080812 7.095045 5.203894 8.274988 3.161718 43 H 7.733269 1.080012 9.886874 2.949903 8.499002 44 H 3.147664 8.474481 6.460021 8.387971 1.081322 45 H 9.100359 2.734941 11.403263 2.167317 9.419193 46 H 7.317176 4.053424 8.887735 2.150649 6.884861 47 H 10.795328 5.076977 13.249798 3.413763 10.721961 48 H 9.361337 5.911325 11.176024 3.415160 8.597474 26 27 28 29 30 26 C 0.000000 27 C 2.420313 0.000000 28 C 1.387373 2.794987 0.000000 29 C 2.795403 1.388199 2.432399 0.000000 30 C 2.418637 2.418042 1.406983 1.405545 0.000000 31 C 3.726814 3.727382 2.459108 2.459258 1.431391 32 H 6.829443 6.164495 8.100512 7.546303 8.421312 33 H 5.787252 4.991650 6.890070 6.234565 7.089661 34 H 7.195294 6.579389 8.407429 7.885223 8.719664 35 H 6.270910 4.752439 7.220308 5.942705 7.085892 36 H 7.721743 6.421419 8.789732 7.667106 8.772727 37 H 6.543495 5.617861 7.653447 6.875092 7.804896 38 H 6.993142 5.289779 7.843163 6.364093 7.575286 39 H 8.884537 7.086797 9.767649 8.158696 9.450700 40 H 11.179055 10.253926 12.417319 11.588045 12.612155 41 H 11.287222 9.547798 12.218988 10.625327 11.924044 42 H 9.285035 8.543213 10.382517 9.722663 10.588501 43 H 2.921828 4.327936 4.259432 5.328700 5.306998 44 H 9.520179 7.984828 10.196395 8.773698 9.859235 45 H 1.084476 3.409745 2.132386 3.879778 3.394559 46 H 3.398558 1.082991 3.877922 2.147638 3.402428 47 H 2.148293 3.879443 1.084463 3.414996 2.162577 48 H 3.880089 2.149730 3.415155 1.084692 2.161018 31 32 33 34 35 31 C 0.000000 32 H 9.824590 0.000000 33 H 8.409158 3.217422 0.000000 34 H 10.078279 2.631895 1.777941 0.000000 35 H 8.332659 3.062881 4.302053 4.794471 0.000000 36 H 10.057804 2.501950 4.728206 4.545521 1.775723 37 H 9.121026 2.476590 4.859345 4.918745 1.773948 38 H 8.740595 4.052364 2.648744 3.468826 3.536949 39 H 10.596995 4.394862 4.521602 4.530938 3.684419 40 H 13.971955 4.452127 6.192553 4.689537 6.350957 41 H 13.067179 5.869238 6.607989 6.071440 5.631830 42 H 11.849227 4.982722 3.601216 2.566585 6.884032 43 H 6.643557 5.163066 4.719120 5.538684 5.939029 44 H 10.814426 7.026143 4.770500 5.210830 7.148985 45 H 4.589496 6.859524 5.984519 7.224287 6.725543 46 H 4.603998 5.600895 4.503492 6.061166 3.909137 47 H 2.681592 8.976553 7.776407 9.250625 8.234887 48 H 2.681781 8.075610 6.723911 8.395374 6.166124 36 37 38 39 40 36 H 0.000000 37 H 1.771295 0.000000 38 H 4.029630 4.859018 0.000000 39 H 3.334787 4.858535 2.360732 0.000000 40 H 4.806003 6.008430 6.108829 4.957005 0.000000 41 H 4.623137 6.385820 4.757577 2.501882 4.304366 42 H 6.452629 7.242982 4.472706 5.213103 4.911296 43 H 6.827161 5.585499 6.728771 8.424879 9.396134 44 H 7.349090 8.381133 3.628428 4.594093 7.492437 45 H 8.022076 6.741013 7.522483 9.391521 11.221273 46 H 5.602326 5.019980 4.374801 6.071025 9.494950 47 H 9.770509 8.560377 8.874551 10.824384 13.322384 48 H 7.920491 7.297802 6.442332 8.126808 11.924952 41 42 43 44 45 41 H 0.000000 42 H 6.128216 0.000000 43 H 10.559578 7.783438 0.000000 44 H 5.886714 4.177780 9.288160 0.000000 45 H 11.728848 9.355048 2.259370 10.021972 0.000000 46 H 8.529399 7.971833 4.801342 7.234048 4.302740 47 H 13.270198 11.206120 4.706831 11.127217 2.454354 48 H 10.562803 10.101337 6.350323 8.714753 4.964441 46 47 48 46 H 0.000000 47 H 4.962383 0.000000 48 H 2.479566 4.311150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651199 0.0625377 0.0589489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.0853023889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.89D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.012371 -0.014927 -0.011899 Rot= 0.999999 0.000879 0.000222 -0.000928 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3522 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1628 961. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44312639 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000114799 0.000066757 -0.000400387 2 9 -0.001003720 0.001588166 0.000103445 3 9 -0.000860180 -0.000172875 -0.000218326 4 8 0.000546315 -0.002744850 -0.000099920 5 7 -0.000771579 0.000591749 0.000331660 6 7 0.000888193 0.000543365 -0.000539249 7 7 -0.000385981 0.000386686 -0.000523767 8 7 -0.000823950 0.001617554 0.000051602 9 7 0.000188046 0.000014428 -0.000023641 10 6 -0.000110286 -0.001283761 -0.000347241 11 6 0.000063329 0.000423342 0.000414507 12 6 0.000799561 -0.000756415 -0.000734358 13 6 -0.000054199 0.000065120 -0.000281440 14 6 0.000168645 0.000463703 0.000141303 15 6 -0.000466510 -0.000148608 0.000465790 16 6 0.000168327 -0.000104623 0.000869742 17 6 0.000253263 0.000570840 0.000808249 18 6 -0.000153157 -0.000217671 -0.000479425 19 6 -0.000455172 -0.000038615 -0.000250602 20 6 -0.000586756 0.000037552 -0.000151300 21 6 0.000757707 -0.000331020 -0.001287105 22 6 -0.000278690 -0.000024637 0.000286169 23 6 0.001370575 0.000288032 0.000405805 24 6 -0.000395441 0.000044472 -0.000253641 25 6 -0.000610567 -0.000951817 0.001835417 26 6 -0.000046531 -0.000014632 0.000049197 27 6 -0.000110207 -0.000325107 0.000776515 28 6 0.000195612 0.000113485 -0.000237841 29 6 0.000242593 0.000143774 -0.000264703 30 6 0.000067037 -0.000094988 0.000296951 31 6 -0.000196179 0.000040932 -0.000099039 32 1 0.001081326 0.000026605 -0.000787174 33 1 0.000013603 -0.000022999 0.000455652 34 1 -0.000647129 -0.000377103 0.000400903 35 1 0.000075711 -0.000068772 -0.000360240 36 1 0.000100605 -0.000029903 -0.000045060 37 1 0.000089965 -0.000014395 -0.000047491 38 1 0.001268121 0.001295837 0.000239488 39 1 -0.000372051 -0.000579028 -0.000438773 40 1 0.000063148 -0.000040013 -0.000015376 41 1 0.000117655 0.000008293 0.000045357 42 1 -0.000002214 0.000111602 -0.000113639 43 1 -0.000157775 0.000022918 0.000030327 44 1 -0.000050889 -0.000141779 0.000129278 45 1 0.000045274 0.000034290 -0.000092029 46 1 -0.000066113 0.000032621 -0.000121959 47 1 -0.000056433 -0.000002946 -0.000033549 48 1 -0.000017698 -0.000045568 0.000109917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744850 RMS 0.000552005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003164618 RMS 0.000695431 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.23D-04 DEPred=-4.11D-04 R=-7.86D-01 Trust test=-7.86D-01 RLast= 3.46D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00701 Eigenvalues --- 0.00947 0.01105 0.01143 0.01327 0.01567 Eigenvalues --- 0.01575 0.01644 0.01655 0.01668 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02303 0.02417 Eigenvalues --- 0.02439 0.02469 0.02507 0.03565 0.04610 Eigenvalues --- 0.04808 0.04981 0.05409 0.05506 0.05601 Eigenvalues --- 0.05732 0.06357 0.06890 0.09285 0.12685 Eigenvalues --- 0.14683 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16960 Eigenvalues --- 0.17016 0.18299 0.18586 0.21331 0.22050 Eigenvalues --- 0.22351 0.22703 0.23279 0.23566 0.23689 Eigenvalues --- 0.23915 0.24027 0.24541 0.24646 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25740 0.26666 0.27225 0.28186 Eigenvalues --- 0.28409 0.28549 0.31167 0.31992 0.34294 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34933 Eigenvalues --- 0.35237 0.35361 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37498 0.40385 0.41085 0.41845 Eigenvalues --- 0.42186 0.42527 0.42980 0.44525 0.44737 Eigenvalues --- 0.46042 0.46107 0.46453 0.46686 0.46716 Eigenvalues --- 0.47091 0.47555 0.47618 0.48106 0.50214 Eigenvalues --- 0.51689 0.51872 0.53624 0.54717 0.56606 Eigenvalues --- 0.59888 0.64646 1.25099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.27641945D-03. DidBck=T Rises=T En-DIIS coefs: 0.42771 0.57229 Iteration 1 RMS(Cart)= 0.07650527 RMS(Int)= 0.00190242 Iteration 2 RMS(Cart)= 0.00332845 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34182 -0.00045 0.00187 -0.00410 -0.00223 3.33959 R2 3.25927 -0.00035 0.00197 -0.00416 -0.00219 3.25708 R3 2.57461 -0.00059 0.00170 -0.00364 -0.00194 2.57267 R4 2.54713 0.00090 -0.00254 0.00542 0.00287 2.55000 R5 2.67375 0.00027 -0.00341 0.00674 0.00333 2.67708 R6 1.84807 0.00099 -0.00004 0.00073 0.00069 1.84876 R7 2.57607 -0.00033 -0.00162 0.00292 0.00130 2.57737 R8 2.75345 0.00185 -0.00083 0.00326 0.00242 2.75587 R9 2.54664 0.00007 0.00232 -0.00440 -0.00207 2.54456 R10 2.45488 0.00077 -0.00217 0.00455 0.00238 2.45726 R11 2.61818 -0.00032 -0.00189 0.00340 0.00151 2.61970 R12 2.50744 0.00044 0.00089 -0.00146 -0.00057 2.50686 R13 2.50879 -0.00001 -0.00347 0.00663 0.00316 2.51195 R14 2.56884 -0.00083 -0.00162 0.00256 0.00094 2.56977 R15 2.20044 0.00018 -0.00075 0.00148 0.00073 2.20118 R16 2.97502 -0.00056 -0.00146 0.00207 0.00061 2.97563 R17 2.94051 0.00034 -0.00081 0.00198 0.00117 2.94168 R18 2.91529 0.00083 -0.00020 0.00137 0.00117 2.91646 R19 2.91040 0.00003 -0.00055 0.00108 0.00053 2.91094 R20 2.85867 -0.00037 -0.00135 0.00218 0.00084 2.85951 R21 2.06589 -0.00120 0.00104 -0.00316 -0.00212 2.06377 R22 2.06296 0.00009 0.00040 -0.00068 -0.00028 2.06268 R23 2.05737 0.00074 0.00087 -0.00095 -0.00008 2.05729 R24 2.64184 0.00086 -0.00047 0.00155 0.00109 2.64293 R25 2.64755 0.00006 -0.00068 0.00137 0.00069 2.64824 R26 2.06073 0.00028 -0.00017 0.00060 0.00043 2.06116 R27 2.06479 -0.00007 0.00018 -0.00041 -0.00023 2.06456 R28 2.06579 0.00003 0.00030 -0.00054 -0.00024 2.06555 R29 2.62193 0.00020 -0.00000 0.00016 0.00016 2.62209 R30 2.63525 0.00017 -0.00021 0.00051 0.00030 2.63556 R31 2.04676 -0.00016 0.00020 -0.00053 -0.00033 2.04643 R32 2.59738 0.00033 0.00027 -0.00031 -0.00004 2.59734 R33 2.78636 -0.00020 -0.00021 0.00021 -0.00000 2.78636 R34 2.62670 -0.00041 0.00009 -0.00048 -0.00039 2.62631 R35 2.04670 -0.00003 -0.00014 0.00023 0.00009 2.04679 R36 2.62504 -0.00039 -0.00001 -0.00028 -0.00030 2.62474 R37 2.04844 -0.00008 -0.00015 0.00020 0.00006 2.04850 R38 2.04244 -0.00013 0.00022 -0.00055 -0.00033 2.04211 R39 2.04093 -0.00008 -0.00023 0.00037 0.00014 2.04106 R40 2.65895 0.00014 -0.00130 0.00258 0.00129 2.66023 R41 2.65951 -0.00050 -0.00167 0.00283 0.00115 2.66066 R42 2.04340 -0.00019 -0.00038 0.00056 0.00017 2.04358 R43 2.62176 0.00022 0.00040 -0.00061 -0.00021 2.62155 R44 2.04936 -0.00010 0.00067 -0.00137 -0.00070 2.04866 R45 2.62332 0.00029 0.00065 -0.00104 -0.00039 2.62292 R46 2.04656 0.00012 0.00067 -0.00118 -0.00050 2.04605 R47 2.65881 -0.00023 -0.00134 0.00239 0.00106 2.65987 R48 2.04934 -0.00006 0.00019 -0.00042 -0.00023 2.04911 R49 2.65609 -0.00004 -0.00088 0.00165 0.00077 2.65687 R50 2.04977 -0.00012 0.00005 -0.00022 -0.00016 2.04961 R51 2.70494 0.00006 0.00155 -0.00292 -0.00137 2.70356 A1 1.55755 -0.00001 -0.00191 0.00360 0.00169 1.55923 A2 1.87733 0.00113 0.00173 -0.00093 0.00079 1.87812 A3 2.09798 0.00252 0.00055 0.00231 0.00287 2.10085 A4 1.90668 -0.00072 -0.00099 0.00090 -0.00008 1.90660 A5 2.27826 -0.00180 0.00035 -0.00310 -0.00275 2.27551 A6 1.96420 -0.00041 0.00090 -0.00219 -0.00130 1.96290 A7 1.79520 -0.00046 -0.00284 0.00480 0.00196 1.79716 A8 1.79747 -0.00152 -0.00382 0.00502 0.00120 1.79868 A9 1.87693 -0.00300 -0.00381 0.00026 -0.00355 1.87338 A10 1.90243 0.00224 0.00095 0.00266 0.00362 1.90605 A11 1.92717 0.00092 0.00269 -0.00159 0.00111 1.92828 A12 1.91951 0.00027 -0.00004 -0.00061 -0.00065 1.91886 A13 1.90540 0.00274 0.00093 0.00369 0.00462 1.91002 A14 1.93163 -0.00316 -0.00081 -0.00430 -0.00510 1.92653 A15 1.94566 -0.00019 -0.00257 0.00395 0.00139 1.94706 A16 1.98112 -0.00023 -0.00325 0.00478 0.00155 1.98267 A17 1.84929 0.00047 0.00210 -0.00111 0.00098 1.85027 A18 1.91927 0.00002 -0.00153 0.00168 0.00017 1.91944 A19 1.89480 0.00002 0.00445 -0.00758 -0.00313 1.89167 A20 1.86895 -0.00007 0.00149 -0.00279 -0.00132 1.86763 A21 1.95285 0.00245 0.00115 0.00179 0.00293 1.95578 A22 1.88530 0.00017 0.00367 -0.00188 0.00177 1.88707 A23 1.87862 -0.00165 -0.00212 -0.00261 -0.00473 1.87389 A24 1.89389 -0.00024 -0.00183 0.00657 0.00473 1.89862 A25 1.94501 -0.00102 -0.00197 -0.00098 -0.00295 1.94206 A26 1.90692 0.00030 0.00133 -0.00314 -0.00180 1.90513 A27 2.14709 0.00030 0.00106 -0.00164 -0.00060 2.14648 A28 2.10860 0.00019 -0.00097 0.00211 0.00111 2.10971 A29 2.02745 -0.00048 -0.00009 -0.00035 -0.00045 2.02699 A30 1.92673 0.00032 -0.00385 0.00802 0.00416 1.93089 A31 1.93237 0.00006 0.00025 -0.00035 -0.00010 1.93227 A32 1.91809 -0.00001 0.00105 -0.00203 -0.00098 1.91711 A33 1.89989 -0.00020 0.00078 -0.00190 -0.00112 1.89877 A34 1.89642 -0.00015 0.00086 -0.00197 -0.00111 1.89531 A35 1.88954 -0.00003 0.00101 -0.00200 -0.00098 1.88855 A36 1.97749 0.00024 0.00086 -0.00129 -0.00042 1.97707 A37 2.10738 -0.00036 0.00061 -0.00168 -0.00106 2.10632 A38 2.19764 0.00012 -0.00130 0.00262 0.00132 2.19896 A39 2.08090 0.00058 0.00003 0.00072 0.00073 2.08163 A40 2.04037 -0.00057 -0.00007 -0.00065 -0.00073 2.03964 A41 2.16189 -0.00001 0.00005 -0.00003 0.00002 2.16191 A42 2.13323 0.00025 -0.00026 0.00089 0.00063 2.13386 A43 2.05713 0.00044 -0.00235 0.00546 0.00311 2.06024 A44 2.09283 -0.00069 0.00260 -0.00635 -0.00376 2.08907 A45 1.99826 0.00011 -0.00054 0.00116 0.00062 1.99888 A46 2.07785 -0.00022 -0.00303 0.00551 0.00248 2.08033 A47 2.20707 0.00011 0.00357 -0.00667 -0.00310 2.20397 A48 2.04669 0.00007 0.00068 -0.00123 -0.00055 2.04614 A49 2.11181 -0.00007 0.00043 -0.00093 -0.00051 2.11130 A50 2.12469 0.00001 -0.00111 0.00217 0.00106 2.12574 A51 2.06794 0.00001 0.00116 -0.00229 -0.00114 2.06680 A52 2.12150 -0.00010 0.00066 -0.00142 -0.00076 2.12074 A53 2.09374 0.00010 -0.00181 0.00371 0.00190 2.09564 A54 1.92650 0.00138 0.00311 -0.00396 -0.00084 1.92565 A55 2.14415 -0.00059 -0.00058 0.00030 -0.00028 2.14387 A56 2.21252 -0.00079 -0.00254 0.00364 0.00110 2.21363 A57 1.92724 0.00008 0.00070 -0.00129 -0.00059 1.92665 A58 2.10534 -0.00017 0.00031 -0.00088 -0.00057 2.10477 A59 2.25058 0.00009 -0.00100 0.00217 0.00117 2.25175 A60 2.06940 -0.00008 0.00046 -0.00092 -0.00047 2.06894 A61 2.08463 -0.00008 0.00108 -0.00213 -0.00105 2.08358 A62 2.12915 0.00016 -0.00154 0.00306 0.00152 2.13067 A63 2.12335 0.00032 0.00287 -0.00506 -0.00219 2.12116 A64 2.08940 -0.00016 -0.00261 0.00478 0.00217 2.09157 A65 2.07044 -0.00015 -0.00026 0.00028 0.00002 2.07045 A66 1.99889 0.00132 0.00454 -0.00679 -0.00225 1.99664 A67 2.12512 -0.00064 -0.00164 0.00223 0.00059 2.12571 A68 2.15916 -0.00068 -0.00290 0.00456 0.00166 2.16082 A69 2.11079 0.00008 0.00029 -0.00045 -0.00015 2.11063 A70 2.10025 0.00001 -0.00094 0.00184 0.00090 2.10115 A71 2.07213 -0.00008 0.00065 -0.00139 -0.00074 2.07139 A72 2.11067 0.00014 -0.00103 0.00216 0.00113 2.11179 A73 2.07467 0.00000 -0.00237 0.00459 0.00222 2.07689 A74 2.09785 -0.00014 0.00341 -0.00675 -0.00335 2.09450 A75 2.09244 0.00001 0.00126 -0.00238 -0.00112 2.09132 A76 2.09814 -0.00001 0.00156 -0.00301 -0.00145 2.09669 A77 2.09260 0.00000 -0.00282 0.00539 0.00257 2.09517 A78 2.09235 0.00002 0.00246 -0.00468 -0.00222 2.09013 A79 2.09897 -0.00003 0.00028 -0.00057 -0.00029 2.09868 A80 2.09186 0.00001 -0.00273 0.00525 0.00251 2.09437 A81 2.08968 -0.00009 -0.00271 0.00506 0.00235 2.09203 A82 2.09577 0.00013 0.00080 -0.00136 -0.00056 2.09521 A83 2.09774 -0.00004 0.00191 -0.00370 -0.00179 2.09594 A84 3.14304 -0.00015 -0.00159 0.00009 -0.00150 3.14154 A85 3.14037 0.00005 0.00046 0.00008 0.00054 3.14091 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11075 0.00001 0.00525 -0.00909 -0.00385 3.10691 D3 -0.00205 -0.00007 -0.00131 0.00112 -0.00019 -0.00223 D4 3.13349 -0.00003 -0.00023 -0.00014 -0.00036 3.13313 D5 -2.80082 0.00156 0.01724 -0.01246 0.00478 -2.79604 D6 -0.72040 0.00141 0.01554 -0.01157 0.00397 -0.71643 D7 1.40502 -0.00048 0.01689 -0.01619 0.00070 1.40572 D8 3.11440 0.00010 0.00032 0.00118 0.00151 3.11591 D9 -0.00462 0.00017 0.00327 -0.00358 -0.00030 -0.00492 D10 -1.00365 -0.00062 -0.00037 -0.00288 -0.00326 -1.00691 D11 1.07985 0.00066 0.00043 0.00508 0.00551 1.08536 D12 3.13697 0.00022 0.00281 -0.00101 0.00179 3.13877 D13 2.10991 -0.00067 -0.00407 0.00311 -0.00095 2.10896 D14 -2.08978 0.00061 -0.00327 0.01108 0.00781 -2.08197 D15 -0.03266 0.00016 -0.00088 0.00498 0.00410 -0.02856 D16 -0.00024 -0.00021 -0.00330 0.00302 -0.00027 -0.00051 D17 -3.13593 -0.00003 -0.00356 0.00591 0.00236 -3.13357 D18 -3.11617 -0.00021 0.00006 -0.00249 -0.00242 -3.11859 D19 0.03133 -0.00003 -0.00020 0.00040 0.00021 0.03154 D20 -0.00838 0.00005 0.00132 -0.00183 -0.00051 -0.00888 D21 -3.11076 0.00006 -0.00429 0.00837 0.00408 -3.10668 D22 0.00689 -0.00011 -0.00242 0.00279 0.00037 0.00726 D23 -3.13227 -0.00005 -0.00076 0.00081 0.00006 -3.13221 D24 0.00816 -0.00007 -0.00229 0.00305 0.00077 0.00893 D25 -3.13966 -0.00003 -0.00174 0.00284 0.00110 -3.13856 D26 0.00488 0.00015 0.00174 -0.00105 0.00069 0.00557 D27 3.14027 -0.00004 0.00202 -0.00410 -0.00207 3.13820 D28 -0.00836 -0.00005 0.00041 -0.00133 -0.00093 -0.00928 D29 3.13960 -0.00009 -0.00015 -0.00111 -0.00126 3.13834 D30 -0.94366 0.00029 0.02882 -0.03657 -0.00774 -0.95140 D31 1.23527 -0.00000 0.02223 -0.02740 -0.00518 1.23009 D32 -3.00187 0.00008 0.02360 -0.02891 -0.00531 -3.00718 D33 -3.01312 -0.00079 0.02993 -0.03957 -0.00964 -3.02276 D34 -0.83419 -0.00109 0.02334 -0.03041 -0.00708 -0.84127 D35 1.21186 -0.00100 0.02471 -0.03192 -0.00721 1.20465 D36 1.14758 0.00120 0.03036 -0.03623 -0.00587 1.14171 D37 -2.95668 0.00090 0.02377 -0.02707 -0.00331 -2.95999 D38 -0.91063 0.00099 0.02513 -0.02858 -0.00345 -0.91407 D39 1.09757 0.00243 0.03783 0.01120 0.04904 1.14660 D40 -0.98086 0.00089 0.03379 0.00819 0.04197 -0.93889 D41 -3.08126 0.00131 0.03454 0.00840 0.04294 -3.03831 D42 -3.13191 0.00028 0.03375 0.01273 0.04649 -3.08542 D43 1.07285 -0.00126 0.02971 0.00972 0.03942 1.11227 D44 -1.02755 -0.00085 0.03046 0.00994 0.04040 -0.98715 D45 -1.02515 0.00183 0.03437 0.01416 0.04854 -0.97661 D46 -3.10358 0.00029 0.03033 0.01115 0.04148 -3.06210 D47 1.07921 0.00071 0.03108 0.01137 0.04245 1.12166 D48 3.09964 0.00077 0.05900 0.04962 0.10863 -3.07491 D49 -0.03046 0.00015 0.05783 0.03710 0.09494 0.06447 D50 1.03968 0.00222 0.06150 0.04800 0.10949 1.14917 D51 -2.09043 0.00159 0.06033 0.03548 0.09580 -1.99463 D52 -1.07545 0.00211 0.06145 0.04908 0.11054 -0.96491 D53 2.07763 0.00148 0.06028 0.03656 0.09685 2.17447 D54 1.13592 -0.00033 -0.00751 0.00795 0.00043 1.13635 D55 -0.96916 -0.00033 -0.00612 0.00528 -0.00085 -0.97001 D56 -3.05572 -0.00032 -0.00821 0.00927 0.00106 -3.05467 D57 -1.07718 0.00009 -0.00023 -0.00254 -0.00277 -1.07995 D58 3.10092 0.00009 0.00116 -0.00521 -0.00405 3.09687 D59 1.01436 0.00010 -0.00093 -0.00122 -0.00214 1.01222 D60 -3.11665 0.00015 -0.00373 0.00425 0.00052 -3.11613 D61 1.06145 0.00015 -0.00234 0.00158 -0.00076 1.06069 D62 -1.02511 0.00016 -0.00443 0.00558 0.00115 -1.02396 D63 1.96692 0.00024 -0.00069 0.00139 0.00070 1.96762 D64 -1.21657 0.00023 0.00531 -0.00950 -0.00419 -1.22076 D65 -2.12321 -0.00016 -0.00773 0.01159 0.00386 -2.11935 D66 0.97648 -0.00017 -0.00173 0.00071 -0.00102 0.97546 D67 -0.06764 -0.00016 -0.00239 0.00186 -0.00053 -0.06817 D68 3.03205 -0.00017 0.00361 -0.00902 -0.00541 3.02664 D69 -0.00373 0.00073 0.00453 -0.00083 0.00371 -0.00002 D70 -3.13778 -0.00026 0.00025 -0.00704 -0.00678 3.13862 D71 3.12687 0.00133 0.00565 0.01116 0.01681 -3.13950 D72 -0.00718 0.00035 0.00136 0.00496 0.00632 -0.00086 D73 3.13786 0.00019 -0.00059 0.00652 0.00593 -3.13939 D74 -0.00062 0.00060 0.00242 0.00745 0.00989 0.00927 D75 0.00700 -0.00040 -0.00169 -0.00517 -0.00686 0.00014 D76 -3.13148 0.00001 0.00131 -0.00423 -0.00290 -3.13438 D77 -3.13162 -0.00104 -0.00452 -0.00750 -0.01201 3.13955 D78 0.00882 -0.00083 -0.00368 -0.00562 -0.00930 -0.00048 D79 0.00260 -0.00007 -0.00033 -0.00142 -0.00175 0.00084 D80 -3.14016 0.00014 0.00052 0.00045 0.00096 -3.13919 D81 -0.00240 0.00018 0.00100 0.00194 0.00295 0.00055 D82 3.13985 0.00021 0.00089 0.00224 0.00313 -3.14021 D83 3.13602 -0.00023 -0.00209 0.00101 -0.00106 3.13495 D84 -0.00492 -0.00020 -0.00220 0.00130 -0.00088 -0.00580 D85 -0.00210 0.00011 0.00236 -0.00242 -0.00006 -0.00216 D86 -3.13699 0.00007 0.00116 -0.00101 0.00015 -3.13685 D87 3.13685 0.00005 0.00054 -0.00025 0.00029 3.13714 D88 0.00195 0.00001 -0.00066 0.00116 0.00050 0.00245 D89 -3.04698 -0.00004 0.00064 -0.00214 -0.00150 -3.04847 D90 0.09588 -0.00006 0.00063 -0.00243 -0.00180 0.09408 D91 0.09737 0.00002 0.00253 -0.00439 -0.00186 0.09551 D92 -3.04296 0.00000 0.00251 -0.00468 -0.00216 -3.04512 D93 -3.14117 0.00001 -0.00039 0.00094 0.00055 -3.14063 D94 0.00254 -0.00017 -0.00045 -0.00218 -0.00263 -0.00009 D95 0.00159 -0.00021 -0.00124 -0.00095 -0.00219 -0.00060 D96 -3.13788 -0.00038 -0.00131 -0.00406 -0.00537 3.13993 D97 3.14111 -0.00006 0.00006 -0.00122 -0.00116 3.13995 D98 -0.00262 0.00012 0.00013 0.00192 0.00205 -0.00057 D99 -0.00113 -0.00009 0.00017 -0.00151 -0.00134 -0.00246 D100 3.13833 0.00008 0.00024 0.00163 0.00187 3.14020 D101 -3.13607 -0.00002 0.00026 -0.00075 -0.00049 -3.13656 D102 0.01211 -0.00001 0.00107 -0.00215 -0.00108 0.01103 D103 0.00427 0.00000 0.00027 -0.00046 -0.00019 0.00408 D104 -3.13073 0.00001 0.00108 -0.00186 -0.00078 -3.13151 D105 3.13711 0.00001 -0.00046 0.00111 0.00064 3.13775 D106 -0.00229 0.00001 -0.00065 0.00139 0.00074 -0.00155 D107 -0.00326 -0.00000 -0.00048 0.00083 0.00035 -0.00291 D108 3.14053 -0.00001 -0.00066 0.00111 0.00045 3.14098 D109 -0.00240 0.00000 0.00012 -0.00023 -0.00010 -0.00251 D110 -3.14080 0.00001 0.00040 -0.00065 -0.00025 -3.14105 D111 3.13271 -0.00001 -0.00069 0.00117 0.00048 3.13319 D112 -0.00569 -0.00000 -0.00041 0.00074 0.00033 -0.00536 D113 0.00039 0.00000 0.00029 -0.00051 -0.00021 0.00018 D114 -3.13965 -0.00001 -0.00007 0.00005 -0.00003 -3.13968 D115 3.13976 0.00001 0.00047 -0.00078 -0.00030 3.13945 D116 -0.00029 -0.00000 0.00011 -0.00022 -0.00012 -0.00041 D117 -0.00054 -0.00000 -0.00031 0.00055 0.00024 -0.00030 D118 -3.14141 0.00001 0.00016 -0.00013 0.00003 -3.14138 D119 3.13786 -0.00001 -0.00058 0.00096 0.00038 3.13824 D120 -0.00300 0.00001 -0.00010 0.00027 0.00017 -0.00283 D121 0.00154 -0.00000 0.00010 -0.00019 -0.00008 0.00146 D122 -3.14078 -0.00001 -0.00037 0.00050 0.00013 -3.14066 D123 -3.14159 0.00001 0.00047 -0.00075 -0.00027 3.14132 D124 -0.00073 -0.00000 -0.00000 -0.00006 -0.00006 -0.00079 Item Value Threshold Converged? Maximum Force 0.003165 0.000002 NO RMS Force 0.000695 0.000001 NO Maximum Displacement 0.479640 0.000006 NO RMS Displacement 0.077254 0.000004 NO Predicted change in Energy=-6.874673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.786690 -1.761994 2.583665 2 9 0 -3.608461 -1.079702 1.751207 3 9 0 -7.033856 -1.141684 -1.461329 4 8 0 -0.876803 0.288678 -1.261023 5 7 0 -2.149256 2.069873 0.724777 6 7 0 1.558478 -1.015015 0.243449 7 7 0 -1.805358 2.792315 -0.379759 8 7 0 -3.499690 3.801980 0.719908 9 7 0 8.679958 0.984321 -1.671851 10 6 0 -1.573691 -0.208174 -0.132137 11 6 0 -0.888992 -1.564150 0.282580 12 6 0 -1.463153 0.820060 1.031365 13 6 0 -3.054404 -0.466571 -0.482240 14 6 0 -0.827043 -2.551321 -0.898306 15 6 0 0.489145 -1.388317 0.882210 16 6 0 -3.997868 -0.885981 0.461152 17 6 0 -3.526663 -0.285156 -1.789124 18 6 0 2.679991 -0.988755 1.057883 19 6 0 -5.333588 -1.120331 0.167504 20 6 0 -4.858828 -0.507672 -2.136896 21 6 0 -3.159852 2.689583 1.363358 22 6 0 2.448923 -1.365250 2.359414 23 6 0 -5.740076 -0.922529 -1.146702 24 6 0 3.974322 -0.573854 0.486353 25 6 0 -2.648331 3.815862 -0.340390 26 6 0 5.163840 -0.634582 1.236739 27 6 0 4.036147 -0.102951 -0.839083 28 6 0 6.373991 -0.235402 0.688388 29 6 0 5.240879 0.298089 -1.399713 30 6 0 6.420524 0.235133 -0.637360 31 6 0 7.665999 0.647774 -1.207728 32 1 0 -1.522802 -1.996292 1.059895 33 1 0 -0.408863 1.044757 1.202847 34 1 0 -1.898403 0.426954 1.948551 35 1 0 -0.180355 -2.166169 -1.687686 36 1 0 -1.823743 -2.722051 -1.311872 37 1 0 -0.429073 -3.511140 -0.559031 38 1 0 -1.069119 1.245425 -1.330047 39 1 0 -2.820513 0.032728 -2.546106 40 1 0 -6.025073 -1.442478 0.936407 41 1 0 -5.210794 -0.364729 -3.152170 42 1 0 -3.599442 2.307782 2.273723 43 1 0 3.144454 -1.425353 3.183554 44 1 0 -2.639878 4.590299 -1.095129 45 1 0 5.150588 -1.001338 2.256835 46 1 0 3.124931 -0.054295 -1.421846 47 1 0 7.282518 -0.288109 1.277961 48 1 0 5.274190 0.660548 -2.421419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.525027 0.000000 3 F 8.826535 4.696548 0.000000 4 O 4.664128 4.290448 6.324189 0.000000 5 N 5.172857 3.619760 6.241193 2.955536 0.000000 6 N 2.574926 5.382823 8.760738 3.145416 4.847216 7 N 6.020160 4.773333 6.631993 2.811945 1.363887 8 N 7.266667 4.990614 6.456620 4.811124 2.196336 9 N 9.378451 12.922181 15.858379 9.590849 11.144241 10 C 3.919354 2.906344 5.696631 1.416650 2.501015 11 C 2.853427 3.128429 6.401489 2.411603 3.871682 12 C 3.760111 2.954592 6.410514 2.425121 1.458344 13 C 5.082509 2.381426 4.153365 2.432869 2.951226 14 C 3.918072 4.113619 6.389726 2.863500 5.073271 15 C 1.767235 4.200092 7.883435 3.044925 4.352588 16 C 5.307020 1.361398 3.602575 3.753233 3.496275 17 C 6.317227 3.629316 3.625120 2.762234 3.709867 18 C 2.551567 6.327211 10.036366 4.433954 5.726062 19 C 6.611156 2.342184 2.354669 4.887630 4.541798 20 C 7.465179 4.124073 2.364130 4.154257 4.709002 21 C 6.072963 3.815650 6.137212 4.226586 1.346525 22 C 1.723575 6.094535 10.226004 5.186858 5.967860 23 C 7.564326 3.600883 1.349402 5.013135 5.034968 24 C 3.996422 7.704177 11.193565 5.227877 6.674155 25 C 7.173698 5.409545 6.713166 4.053011 2.105263 26 C 4.716429 8.798641 12.502820 6.601560 7.813933 27 C 5.002658 8.130417 11.136028 4.946563 6.739883 28 C 6.094300 10.074313 13.609299 7.526545 8.829573 29 C 6.320684 9.494074 12.359040 6.119261 7.890930 30 C 6.789963 10.393007 13.549719 7.324125 8.869206 31 C 8.216236 11.783587 14.810544 8.550512 10.104265 32 H 2.776783 2.380761 6.120347 3.320401 4.127766 33 H 3.348710 3.879620 7.467858 2.619404 2.075664 34 H 3.522015 2.287631 6.360880 3.371076 2.063912 35 H 4.398064 4.975772 6.933346 2.587152 5.257433 36 H 4.786573 3.907043 5.446575 3.156544 5.216937 37 H 3.796595 4.621429 7.074717 3.889971 5.979540 38 H 5.273115 4.620454 6.426010 0.978322 2.463476 39 H 6.522844 4.508355 4.506468 2.344132 3.911423 40 H 7.015388 2.575949 2.618637 5.859205 5.234822 41 H 8.415579 5.207855 2.605025 4.773558 5.507361 42 H 5.991435 3.427558 6.135522 4.897343 2.135152 43 H 2.456062 6.911798 11.191667 6.233994 6.803349 44 H 8.101019 6.417841 7.231651 4.651870 3.147271 45 H 4.441736 8.773981 12.739903 7.097106 8.066428 46 H 4.942441 7.513874 10.216895 4.019624 6.077593 47 H 6.787707 10.929959 14.601057 8.564674 9.737784 48 H 7.145434 9.966984 12.476290 6.270528 8.184882 6 7 8 9 10 6 N 0.000000 7 N 5.118549 0.000000 8 N 7.001108 2.258197 0.000000 9 N 7.640759 10.718218 12.728061 0.000000 10 C 3.256154 3.019589 4.529546 10.436957 0.000000 11 C 2.508623 4.500800 5.983506 10.093528 1.574634 12 C 3.621956 2.449115 3.624408 10.498432 1.556669 13 C 4.701712 3.491555 4.456901 11.883413 1.543325 14 C 3.058521 5.457145 7.079978 10.172620 2.575817 15 C 1.300324 4.933051 6.548001 8.901801 2.583975 16 C 5.562106 4.363954 4.721452 12.991343 2.586126 17 C 5.524736 3.797371 4.795899 12.273016 2.562349 18 C 1.386284 6.040005 7.826482 6.880704 4.485450 19 C 6.893289 5.296858 5.281806 14.289586 3.880547 20 C 6.863327 4.827124 5.346184 13.628684 3.860166 21 C 6.102530 2.209901 1.329264 12.341050 3.626211 22 C 2.322254 6.548841 8.048245 7.784432 4.871147 23 C 7.430341 5.465371 5.551986 14.555042 4.347230 24 C 2.467778 6.744327 8.663910 5.406363 5.594345 25 C 6.432378 1.326575 1.359866 11.752470 4.170262 26 C 3.758988 7.932617 9.747151 4.841883 6.888394 27 C 2.853520 6.535803 8.629471 4.841554 5.655186 28 C 4.898463 8.786909 10.667288 3.517945 7.989972 29 C 4.240790 7.543933 9.652336 3.517419 6.949922 30 C 5.096880 8.618043 10.628980 2.595477 8.022421 31 C 6.494043 9.746343 11.761692 1.164812 9.341382 32 H 3.335232 5.008313 6.135441 10.974644 2.149627 33 H 3.005584 2.740219 4.169978 9.532797 2.169987 34 H 4.115419 3.320334 3.932490 11.194628 2.199566 35 H 2.842178 5.379393 7.241084 9.403775 2.862667 36 H 4.095414 5.592620 7.035617 11.144259 2.788167 37 H 3.290133 6.454444 8.034059 10.218708 3.521644 38 H 3.806540 1.959073 4.079947 9.758561 1.950008 39 H 5.296692 3.652249 5.033427 11.572842 2.727608 40 H 7.627133 6.121418 5.824840 15.130442 4.741318 41 H 7.601062 5.408344 5.939893 14.034396 4.730077 42 H 6.462749 3.239518 2.157989 12.965445 4.027638 43 H 3.365697 7.415293 8.805635 7.747471 5.893744 44 H 7.130044 2.107350 2.157564 11.894300 5.008937 45 H 4.117908 8.350366 10.013057 5.642151 7.179988 46 H 2.479912 5.787650 7.958868 5.656814 4.874841 47 H 5.862016 9.737892 11.545400 3.503329 8.968121 48 H 4.869861 7.670255 9.834506 3.502275 7.272480 11 12 13 14 15 11 C 0.000000 12 C 2.564136 0.000000 13 C 2.545316 2.545289 0.000000 14 C 1.540401 3.936301 3.079030 0.000000 15 C 1.513187 2.951379 3.907438 2.501033 0.000000 16 C 3.186991 3.108134 1.398577 3.830876 4.534635 17 C 3.589582 3.665342 1.401388 3.635521 4.947697 18 C 3.697271 4.520858 5.960532 4.309011 2.233902 19 C 4.468183 4.414933 2.458506 4.846920 5.872550 20 C 4.767558 4.830254 2.448576 4.686778 6.204139 21 C 4.941571 2.546394 3.657685 6.166375 5.493264 22 C 3.936302 4.673717 6.258532 4.769848 2.454260 23 C 5.097798 5.106140 2.803969 5.181945 6.567849 24 C 4.967296 5.639696 7.095961 5.374082 3.600904 25 C 5.694549 3.501598 4.303981 6.646004 6.198547 26 C 6.197684 6.787872 8.397776 6.642513 4.748324 27 C 5.258348 5.881567 7.108830 5.445056 4.146834 28 C 7.394672 7.915331 9.503601 7.728905 5.999850 29 C 6.623697 7.150290 8.380822 6.722368 5.534448 30 C 7.583714 8.079551 9.502142 7.769147 6.334503 31 C 8.961110 9.401311 10.802552 9.080843 7.747305 32 H 1.092099 2.817128 2.657824 2.150973 2.109298 33 H 2.807812 1.091523 3.481740 4.185868 2.613250 34 H 2.785474 1.088671 2.836101 4.257056 3.183187 35 H 2.178656 4.237495 3.549914 1.090719 2.767245 36 H 2.181003 4.262315 2.700001 1.092518 3.455762 37 H 2.170393 4.728422 4.020903 1.093042 2.725194 38 H 3.244491 2.431556 2.755188 3.828874 3.776090 39 H 3.779188 3.906484 2.136247 3.656019 4.972580 40 H 5.178959 5.093054 3.433632 5.622741 6.514668 41 H 5.649256 5.740253 3.433500 5.392435 7.057851 42 H 5.128649 2.884528 3.948346 6.431084 5.684540 43 H 4.970271 5.559122 7.265201 5.805357 3.514004 44 H 6.545297 4.485684 5.110714 7.370742 7.031678 45 H 6.378947 6.968561 8.666625 6.934654 4.875284 46 H 4.614792 5.275724 6.263945 4.703970 3.746419 47 H 8.330224 8.819048 10.487235 8.696162 6.893257 48 H 7.088420 7.572249 8.625328 7.061234 6.165101 16 17 18 19 20 16 C 0.000000 17 C 2.376293 0.000000 18 C 6.705255 6.864624 0.000000 19 C 1.387551 2.791216 8.063966 0.000000 20 C 2.763010 1.394676 8.201941 2.431256 0.000000 21 C 3.781653 4.349915 6.908491 4.546497 5.035944 22 C 6.737522 7.354223 1.374454 8.089001 8.622961 23 C 2.371038 2.391265 8.704144 1.389783 1.388952 24 C 7.978338 7.843846 1.474477 9.329389 9.214681 25 C 4.956919 4.437189 7.309619 5.642212 5.177517 26 C 9.197914 9.208843 2.515340 10.562917 10.575982 27 C 8.176132 7.624426 2.494451 9.478408 8.998261 28 C 10.394727 10.206052 3.788100 11.752525 11.585879 29 C 9.498384 8.795545 3.775433 10.783666 10.158581 30 C 10.535963 10.027153 4.285246 11.859352 11.402813 31 C 11.882060 11.246514 5.715899 13.191161 12.612283 32 H 2.777991 3.880768 4.321875 4.010706 4.854331 33 H 4.142320 4.521199 3.700974 5.478363 5.776340 34 H 2.888582 4.138665 4.874343 4.167339 5.131132 35 H 4.563967 3.840089 4.135944 5.575959 4.984025 36 H 3.352848 3.011007 5.376213 4.131958 3.846541 37 H 4.546266 4.638445 4.317768 5.504370 5.579714 38 H 4.040897 2.931373 4.974897 5.101485 4.252793 39 H 3.357647 1.082922 6.654901 3.874116 2.148072 40 H 2.155253 3.874269 8.717726 1.083116 3.417481 41 H 3.846946 2.168069 8.965403 3.406794 1.084018 42 H 3.693816 4.820306 7.195603 4.381253 5.382044 43 H 7.662581 8.398297 2.219194 9.003710 9.654110 44 H 5.852844 5.003806 8.003893 6.439069 5.656706 45 H 9.323735 9.600906 2.746178 10.690997 10.942439 46 H 7.414287 6.665726 2.687051 8.672313 8.028528 47 H 11.325711 11.235899 4.660750 12.692196 12.614346 48 H 9.832194 8.874073 4.642802 11.063409 10.204105 21 22 23 24 25 21 C 0.000000 22 C 6.992292 0.000000 23 C 5.099540 8.919000 0.000000 24 C 7.894023 2.541950 9.856875 0.000000 25 C 2.105448 7.753377 5.715013 7.988282 0.000000 26 C 8.963813 3.027384 11.165084 1.407736 9.128187 27 C 8.026916 3.787223 9.815339 1.407960 7.764537 28 C 9.995263 4.413054 12.271525 2.431827 9.943512 29 C 9.161118 4.969181 11.051484 2.433454 8.702674 30 C 10.090134 5.226423 12.226193 2.810888 9.754689 31 C 11.312759 6.632846 13.497867 4.241552 10.824716 32 H 4.972871 4.226294 4.879287 5.707070 6.083482 33 H 3.209229 3.913148 6.149181 4.727111 3.882759 34 H 2.655785 4.720175 5.114700 6.134211 4.157684 35 H 6.462553 4.892196 5.722744 4.952096 6.609902 36 H 6.182865 5.794387 4.313146 6.439403 6.660933 37 H 7.042847 4.626556 5.937425 5.395402 7.658843 38 H 3.702862 5.727510 5.152813 5.660864 3.174977 39 H 4.738981 7.333854 3.375604 7.465489 4.382572 40 H 5.046356 8.592992 2.165852 10.047136 6.378302 41 H 5.824532 9.489461 2.147831 9.881748 5.652404 42 H 1.080637 7.076809 5.168804 8.298218 3.164254 43 H 7.745327 1.080085 9.896405 2.947648 8.569999 44 H 3.150754 8.561444 6.324963 8.539157 1.081413 45 H 9.136991 2.727994 11.410383 2.168167 9.527546 46 H 7.401670 4.058758 8.911672 2.152355 7.034076 47 H 10.858961 5.068867 13.261577 3.413569 10.866619 48 H 9.464385 5.911206 11.200228 3.415925 8.777986 26 27 28 29 30 26 C 0.000000 27 C 2.421437 0.000000 28 C 1.387263 2.795752 0.000000 29 C 2.797622 1.387991 2.434897 0.000000 30 C 2.418244 2.416660 1.407542 1.405954 0.000000 31 C 3.725675 3.724958 2.458565 2.457711 1.430665 32 H 6.826178 6.171934 8.099265 7.553889 8.423559 33 H 5.820339 5.024423 6.921748 6.265016 7.119156 34 H 7.176964 6.578038 8.394000 7.886497 8.713683 35 H 6.281595 4.770313 7.234158 5.961986 7.102185 36 H 7.725235 6.435955 8.797005 7.683609 8.784522 37 H 6.540646 5.624266 7.652986 6.882248 7.807539 38 H 6.998042 5.303103 7.852823 6.381095 7.589154 39 H 8.860311 7.067257 9.750526 8.146820 9.438275 40 H 11.222061 10.304117 12.460150 11.636524 12.656381 41 H 11.268025 9.535451 12.205485 10.618282 11.915186 42 H 9.302040 8.590891 10.413954 9.781834 10.638139 43 H 2.914332 4.327294 4.251089 5.326500 5.299928 44 H 9.676518 8.164647 10.378736 8.978985 10.063196 45 H 1.084104 3.410833 2.131525 3.881624 3.393812 46 H 3.400287 1.082726 3.878438 2.145204 3.400017 47 H 2.147216 3.880088 1.084341 3.417873 2.164549 48 H 3.882223 2.149295 3.418068 1.084605 2.162851 31 32 33 34 35 31 C 0.000000 32 H 9.826864 0.000000 33 H 8.436342 3.241801 0.000000 34 H 10.074158 2.608239 1.776650 0.000000 35 H 8.349485 3.062715 4.326366 4.785206 0.000000 36 H 10.070837 2.498513 4.744949 4.533450 1.775095 37 H 9.124010 2.472232 4.884754 4.894435 1.773321 38 H 8.756394 4.052947 2.625216 3.479485 3.543554 39 H 10.589450 4.336383 4.571095 4.605176 3.541534 40 H 14.014703 4.537885 6.148100 4.642048 6.447504 41 H 13.062076 5.831361 6.634107 6.133193 5.540327 42 H 11.907405 4.930605 3.594690 2.556713 6.884704 43 H 6.635179 5.159377 4.759276 5.512412 5.944084 44 H 11.034821 7.019627 4.777969 5.210298 7.214585 45 H 4.588034 6.852498 6.017050 7.198843 6.733129 46 H 4.600005 5.615320 4.537029 6.068366 3.931361 47 H 2.683578 8.972129 7.806377 9.233110 8.247220 48 H 2.682155 8.085632 6.751297 8.402220 6.187145 36 37 38 39 40 36 H 0.000000 37 H 1.770462 0.000000 38 H 4.038644 4.860970 0.000000 39 H 3.178945 4.714494 2.452919 0.000000 40 H 4.933887 6.150684 6.076439 4.957150 0.000000 41 H 4.518382 6.284038 4.802728 2.497745 4.305932 42 H 6.427193 7.206635 4.529712 5.386405 4.662247 43 H 6.824460 5.579207 6.727544 8.398562 9.440878 44 H 7.360945 8.414771 3.702790 4.786378 7.209790 45 H 8.021085 6.735045 7.523192 9.363545 11.262039 46 H 5.623023 5.032412 4.391783 6.051433 9.550444 47 H 9.775238 8.557517 8.882752 10.807296 13.361930 48 H 7.940637 7.307440 6.463029 8.119970 11.973765 41 42 43 44 45 41 H 0.000000 42 H 6.259320 0.000000 43 H 10.539283 7.761715 0.000000 44 H 5.949229 4.180886 9.378363 0.000000 45 H 11.705590 9.354870 2.250150 10.158417 0.000000 46 H 8.519079 8.028315 4.805195 7.410265 4.304982 47 H 13.255745 11.231529 4.695549 11.308597 2.451941 48 H 10.560307 10.173450 6.348424 8.935013 4.966206 46 47 48 46 H 0.000000 47 H 4.962777 0.000000 48 H 2.475775 4.314944 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689497 0.0618111 0.0587709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9631389851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.004979 0.015901 0.003585 Rot= 0.999999 -0.000692 -0.000110 0.000782 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1628 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2552 2087. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44355597 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000466080 -0.000132084 0.000126797 2 9 0.000211784 -0.000588731 0.000037572 3 9 0.000112207 -0.000045195 0.000087681 4 8 0.000167983 -0.000480450 0.000547450 5 7 0.000673443 0.000787885 -0.001140936 6 7 0.000504564 0.000330340 0.000207152 7 7 0.001172802 -0.001772981 -0.001168861 8 7 -0.001279634 0.000786762 0.000912141 9 7 -0.000576995 -0.000195534 0.000257033 10 6 -0.000183992 0.000049874 0.000063923 11 6 -0.000138450 0.000922716 -0.000816764 12 6 0.000744329 -0.000044235 -0.000395290 13 6 -0.000143691 0.000566407 -0.000193172 14 6 0.000101918 0.000236370 0.000081212 15 6 0.000602154 0.000239223 0.000087058 16 6 0.000218194 0.000064971 -0.000069836 17 6 0.000325687 -0.000226847 0.000366971 18 6 -0.000419538 -0.000089239 -0.000901835 19 6 -0.000299611 -0.000015398 -0.000383036 20 6 -0.000223604 -0.000138828 0.000234990 21 6 0.000148807 0.001852146 -0.002086660 22 6 -0.000346479 0.000004598 0.000229978 23 6 -0.000101846 0.000077510 -0.000043747 24 6 -0.000081485 0.000121577 -0.000488553 25 6 -0.000488711 -0.002219263 0.003136394 26 6 -0.000361272 0.000182797 -0.000585315 27 6 -0.000411568 -0.000482446 0.001079652 28 6 -0.000363681 0.000193928 -0.000733407 29 6 0.000470092 -0.000158269 0.000760913 30 6 0.000086388 -0.000041240 0.000210480 31 6 0.001169713 0.000369818 -0.000477998 32 1 -0.000779705 -0.000141684 0.000570705 33 1 0.000308387 -0.000169910 -0.000110505 34 1 -0.000050041 0.000059639 -0.000030731 35 1 0.000092110 0.000193930 -0.000002945 36 1 0.000022483 0.000017761 0.000024926 37 1 0.000171378 -0.000080923 0.000002253 38 1 -0.000146327 -0.000130685 0.000336047 39 1 0.000204890 0.000044856 0.000059958 40 1 0.000032749 0.000030907 -0.000093801 41 1 0.000017047 -0.000008863 0.000156478 42 1 -0.000267746 0.000218705 -0.000067457 43 1 -0.000180828 0.000045863 -0.000077735 44 1 -0.000073768 -0.000128002 0.000281757 45 1 -0.000045420 -0.000075582 0.000086286 46 1 -0.000452823 -0.000109325 0.000039065 47 1 0.000142606 0.000099731 -0.000244723 48 1 0.000181578 -0.000022598 0.000128432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136394 RMS 0.000583352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002624823 RMS 0.000477646 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.30D-04 DEPred=-6.87D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.5227D-01 8.6331D-01 Trust test= 6.25D-01 RLast= 2.88D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00279 0.00614 0.00786 Eigenvalues --- 0.00934 0.01103 0.01152 0.01390 0.01573 Eigenvalues --- 0.01585 0.01642 0.01655 0.01666 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02113 0.02129 0.02130 0.02136 Eigenvalues --- 0.02163 0.02169 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02584 0.03615 0.04639 Eigenvalues --- 0.04808 0.05027 0.05420 0.05484 0.05604 Eigenvalues --- 0.05815 0.06410 0.06858 0.09305 0.12785 Eigenvalues --- 0.14289 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16091 0.16932 Eigenvalues --- 0.17075 0.18353 0.19090 0.21738 0.22176 Eigenvalues --- 0.22528 0.22864 0.23326 0.23622 0.23862 Eigenvalues --- 0.23987 0.24415 0.24629 0.24822 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25402 0.26371 0.27183 0.27952 0.28375 Eigenvalues --- 0.28519 0.29883 0.31477 0.31797 0.34418 Eigenvalues --- 0.34478 0.34552 0.34639 0.34789 0.34955 Eigenvalues --- 0.35256 0.35350 0.35430 0.35438 0.35535 Eigenvalues --- 0.35598 0.35617 0.35652 0.35862 0.35918 Eigenvalues --- 0.36040 0.37388 0.40532 0.41099 0.41777 Eigenvalues --- 0.42127 0.42460 0.43037 0.44675 0.44992 Eigenvalues --- 0.46043 0.46132 0.46499 0.46686 0.46861 Eigenvalues --- 0.47106 0.47551 0.47748 0.48587 0.50540 Eigenvalues --- 0.51290 0.51869 0.53958 0.54368 0.57989 Eigenvalues --- 0.60099 0.64381 1.25100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.42168258D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36730 0.19440 0.43830 Iteration 1 RMS(Cart)= 0.03122971 RMS(Int)= 0.00023186 Iteration 2 RMS(Cart)= 0.00042099 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33959 -0.00021 0.00284 -0.00324 -0.00040 3.33919 R2 3.25708 0.00005 0.00289 -0.00275 0.00014 3.25723 R3 2.57267 0.00018 0.00253 -0.00238 0.00015 2.57282 R4 2.55000 -0.00012 -0.00377 0.00368 -0.00009 2.54991 R5 2.67708 -0.00091 -0.00472 0.00363 -0.00109 2.67599 R6 1.84876 -0.00012 -0.00047 0.00049 0.00002 1.84878 R7 2.57737 -0.00184 -0.00206 0.00033 -0.00173 2.57564 R8 2.75587 -0.00031 -0.00217 0.00209 -0.00008 2.75579 R9 2.54456 0.00098 0.00309 -0.00211 0.00098 2.54554 R10 2.45726 -0.00044 -0.00316 0.00282 -0.00034 2.45691 R11 2.61970 -0.00121 -0.00240 0.00104 -0.00136 2.61834 R12 2.50686 0.00059 0.00105 -0.00047 0.00057 2.50744 R13 2.51195 -0.00197 -0.00465 0.00292 -0.00174 2.51021 R14 2.56977 -0.00065 -0.00183 0.00101 -0.00082 2.56896 R15 2.20118 -0.00066 -0.00103 0.00076 -0.00027 2.20090 R16 2.97563 -0.00180 -0.00151 -0.00207 -0.00358 2.97205 R17 2.94168 -0.00088 -0.00136 -0.00013 -0.00149 2.94018 R18 2.91646 -0.00034 -0.00089 0.00052 -0.00037 2.91609 R19 2.91094 -0.00031 -0.00076 0.00023 -0.00053 2.91040 R20 2.85951 -0.00058 -0.00156 0.00054 -0.00102 2.85848 R21 2.06377 0.00092 0.00214 -0.00106 0.00108 2.06485 R22 2.06268 0.00025 0.00048 -0.00011 0.00038 2.06306 R23 2.05729 -0.00003 0.00072 -0.00058 0.00014 2.05743 R24 2.64293 -0.00007 -0.00105 0.00110 0.00005 2.64298 R25 2.64824 -0.00063 -0.00096 0.00027 -0.00069 2.64755 R26 2.06116 0.00012 -0.00040 0.00062 0.00022 2.06138 R27 2.06456 -0.00003 0.00028 -0.00034 -0.00006 2.06450 R28 2.06555 0.00014 0.00038 -0.00018 0.00021 2.06576 R29 2.62209 0.00028 -0.00010 0.00043 0.00032 2.62242 R30 2.63556 0.00019 -0.00035 0.00055 0.00020 2.63576 R31 2.04643 0.00011 0.00036 -0.00024 0.00012 2.04655 R32 2.59734 0.00050 0.00023 0.00033 0.00056 2.59790 R33 2.78636 -0.00027 -0.00016 -0.00026 -0.00042 2.78594 R34 2.62631 -0.00033 0.00032 -0.00071 -0.00039 2.62592 R35 2.04679 -0.00010 -0.00016 0.00002 -0.00014 2.04665 R36 2.62474 -0.00023 0.00018 -0.00048 -0.00030 2.62444 R37 2.04850 -0.00015 -0.00015 -0.00008 -0.00023 2.04827 R38 2.04211 -0.00003 0.00038 -0.00044 -0.00006 2.04205 R39 2.04106 -0.00018 -0.00026 0.00000 -0.00026 2.04080 R40 2.66023 -0.00037 -0.00181 0.00138 -0.00042 2.65981 R41 2.66066 -0.00128 -0.00201 0.00048 -0.00153 2.65913 R42 2.04358 -0.00028 -0.00040 -0.00003 -0.00044 2.04314 R43 2.62155 0.00044 0.00044 0.00005 0.00049 2.62204 R44 2.04866 0.00011 0.00096 -0.00080 0.00015 2.04881 R45 2.62292 0.00063 0.00075 -0.00004 0.00071 2.62363 R46 2.04605 0.00035 0.00083 -0.00030 0.00053 2.04659 R47 2.65987 -0.00082 -0.00169 0.00073 -0.00096 2.65890 R48 2.04911 -0.00002 0.00029 -0.00032 -0.00003 2.04908 R49 2.65687 -0.00041 -0.00116 0.00068 -0.00048 2.65639 R50 2.04961 -0.00012 0.00015 -0.00034 -0.00019 2.04941 R51 2.70356 0.00065 0.00206 -0.00121 0.00085 2.70441 A1 1.55923 -0.00063 -0.00253 0.00140 -0.00114 1.55810 A2 1.87812 -0.00067 0.00082 -0.00229 -0.00147 1.87666 A3 2.10085 -0.00062 -0.00139 0.00090 -0.00048 2.10037 A4 1.90660 0.00038 -0.00071 0.00117 0.00046 1.90705 A5 2.27551 0.00024 0.00201 -0.00208 -0.00007 2.27544 A6 1.96290 -0.00017 0.00151 -0.00214 -0.00063 1.96227 A7 1.79716 -0.00206 -0.00342 -0.00079 -0.00422 1.79294 A8 1.79868 -0.00219 -0.00369 -0.00168 -0.00536 1.79331 A9 1.87338 0.00017 -0.00067 -0.00187 -0.00255 1.87083 A10 1.90605 -0.00056 -0.00156 -0.00019 -0.00175 1.90430 A11 1.92828 0.00012 0.00136 0.00055 0.00191 1.93019 A12 1.91886 -0.00020 0.00038 -0.00147 -0.00110 1.91777 A13 1.91002 -0.00029 -0.00221 0.00349 0.00128 1.91130 A14 1.92653 0.00073 0.00261 -0.00056 0.00205 1.92858 A15 1.94706 0.00033 -0.00285 0.00272 -0.00012 1.94694 A16 1.98267 -0.00055 -0.00347 0.00029 -0.00316 1.97951 A17 1.85027 -0.00007 0.00099 -0.00033 0.00064 1.85092 A18 1.91944 -0.00003 -0.00128 0.00022 -0.00103 1.91841 A19 1.89167 0.00012 0.00539 -0.00260 0.00279 1.89446 A20 1.86763 0.00022 0.00197 -0.00066 0.00131 1.86894 A21 1.95578 -0.00093 -0.00097 -0.00040 -0.00137 1.95441 A22 1.88707 0.00046 0.00169 0.00019 0.00189 1.88896 A23 1.87389 0.00023 0.00137 -0.00203 -0.00066 1.87324 A24 1.89862 -0.00015 -0.00440 0.00345 -0.00094 1.89768 A25 1.94206 0.00047 0.00035 0.00026 0.00061 1.94267 A26 1.90513 -0.00006 0.00216 -0.00159 0.00057 1.90570 A27 2.14648 0.00018 0.00120 -0.00074 0.00047 2.14696 A28 2.10971 -0.00026 -0.00144 0.00094 -0.00049 2.10922 A29 2.02699 0.00007 0.00022 -0.00021 0.00001 2.02701 A30 1.93089 -0.00028 -0.00559 0.00457 -0.00101 1.92988 A31 1.93227 0.00003 0.00026 -0.00001 0.00025 1.93252 A32 1.91711 0.00006 0.00142 -0.00114 0.00029 1.91740 A33 1.89877 0.00010 0.00131 -0.00119 0.00012 1.89889 A34 1.89531 0.00005 0.00136 -0.00148 -0.00012 1.89519 A35 1.88855 0.00004 0.00140 -0.00091 0.00049 1.88905 A36 1.97707 0.00068 0.00093 0.00042 0.00135 1.97843 A37 2.10632 -0.00017 0.00114 -0.00147 -0.00032 2.10600 A38 2.19896 -0.00051 -0.00183 0.00091 -0.00091 2.19805 A39 2.08163 0.00001 -0.00044 0.00060 0.00016 2.08179 A40 2.03964 0.00009 0.00041 -0.00042 -0.00000 2.03964 A41 2.16191 -0.00010 0.00003 -0.00018 -0.00015 2.16176 A42 2.13386 -0.00003 -0.00060 0.00056 -0.00004 2.13382 A43 2.06024 -0.00018 -0.00377 0.00336 -0.00040 2.05983 A44 2.08907 0.00021 0.00437 -0.00392 0.00044 2.08951 A45 1.99888 -0.00002 -0.00081 0.00075 -0.00006 1.99882 A46 2.08033 -0.00092 -0.00389 0.00195 -0.00194 2.07839 A47 2.20397 0.00094 0.00470 -0.00270 0.00200 2.20597 A48 2.04614 0.00005 0.00087 -0.00069 0.00018 2.04632 A49 2.11130 0.00001 0.00065 -0.00061 0.00004 2.11134 A50 2.12574 -0.00006 -0.00152 0.00130 -0.00022 2.12553 A51 2.06680 0.00013 0.00161 -0.00133 0.00027 2.06708 A52 2.12074 -0.00004 0.00098 -0.00103 -0.00004 2.12070 A53 2.09564 -0.00010 -0.00259 0.00236 -0.00023 2.09541 A54 1.92565 0.00125 0.00292 0.00013 0.00304 1.92869 A55 2.14387 -0.00028 -0.00026 -0.00014 -0.00040 2.14347 A56 2.21363 -0.00097 -0.00264 -0.00001 -0.00265 2.21097 A57 1.92665 0.00014 0.00091 -0.00043 0.00048 1.92714 A58 2.10477 -0.00015 0.00060 -0.00110 -0.00050 2.10426 A59 2.25175 0.00001 -0.00150 0.00153 0.00002 2.25177 A60 2.06894 -0.00003 0.00064 -0.00069 -0.00005 2.06889 A61 2.08358 0.00016 0.00149 -0.00116 0.00033 2.08391 A62 2.13067 -0.00013 -0.00214 0.00185 -0.00028 2.13038 A63 2.12116 0.00099 0.00358 -0.00145 0.00214 2.12329 A64 2.09157 -0.00076 -0.00337 0.00180 -0.00158 2.09000 A65 2.07045 -0.00024 -0.00021 -0.00035 -0.00056 2.06990 A66 1.99664 0.00262 0.00490 0.00119 0.00609 2.00273 A67 2.12571 -0.00119 -0.00163 -0.00100 -0.00263 2.12308 A68 2.16082 -0.00144 -0.00327 -0.00018 -0.00345 2.15737 A69 2.11063 0.00017 0.00032 0.00004 0.00036 2.11100 A70 2.10115 -0.00014 -0.00129 0.00094 -0.00035 2.10080 A71 2.07139 -0.00003 0.00096 -0.00098 -0.00002 2.07137 A72 2.11179 -0.00003 -0.00150 0.00138 -0.00013 2.11167 A73 2.07689 -0.00029 -0.00322 0.00227 -0.00095 2.07594 A74 2.09450 0.00033 0.00473 -0.00365 0.00107 2.09557 A75 2.09132 0.00029 0.00167 -0.00102 0.00065 2.09198 A76 2.09669 0.00016 0.00211 -0.00144 0.00067 2.09736 A77 2.09517 -0.00045 -0.00379 0.00246 -0.00132 2.09385 A78 2.09013 0.00052 0.00329 -0.00210 0.00119 2.09132 A79 2.09868 -0.00007 0.00040 -0.00037 0.00003 2.09871 A80 2.09437 -0.00045 -0.00368 0.00247 -0.00122 2.09316 A81 2.09203 -0.00071 -0.00356 0.00205 -0.00152 2.09051 A82 2.09521 0.00029 0.00097 -0.00033 0.00064 2.09585 A83 2.09594 0.00042 0.00260 -0.00172 0.00088 2.09682 A84 3.14154 0.00001 -0.00027 -0.00018 -0.00045 3.14109 A85 3.14091 0.00002 0.00001 0.00067 0.00069 3.14160 D1 0.00652 0.00002 -0.00026 0.00060 0.00034 0.00686 D2 3.10691 0.00007 0.00645 -0.00301 0.00343 3.11033 D3 -0.00223 -0.00008 -0.00088 -0.00127 -0.00215 -0.00438 D4 3.13313 -0.00003 0.00006 -0.00092 -0.00086 3.13226 D5 -2.79604 0.00012 0.01018 -0.00363 0.00655 -2.78949 D6 -0.71643 -0.00033 0.00939 -0.00656 0.00283 -0.71360 D7 1.40572 0.00030 0.01249 -0.00702 0.00547 1.41119 D8 3.11591 0.00011 -0.00071 0.00276 0.00204 3.11795 D9 -0.00492 0.00023 0.00269 0.00322 0.00591 0.00100 D10 -1.00691 0.00042 0.00178 0.00806 0.00983 -0.99707 D11 1.08536 -0.00003 -0.00316 0.01222 0.00907 1.09442 D12 3.13877 0.00026 0.00102 0.00936 0.01038 -3.13404 D13 2.10896 0.00026 -0.00251 0.00755 0.00504 2.11399 D14 -2.08197 -0.00018 -0.00744 0.01171 0.00427 -2.07770 D15 -0.02856 0.00011 -0.00327 0.00885 0.00558 -0.02298 D16 -0.00051 -0.00020 -0.00235 -0.00320 -0.00556 -0.00607 D17 -3.13357 -0.00015 -0.00422 0.00052 -0.00370 -3.13726 D18 -3.11859 -0.00005 0.00158 -0.00274 -0.00117 -3.11976 D19 0.03154 0.00000 -0.00028 0.00098 0.00070 0.03224 D20 -0.00888 0.00005 0.00133 0.00026 0.00159 -0.00730 D21 -3.10668 -0.00003 -0.00587 0.00416 -0.00171 -3.10839 D22 0.00726 -0.00011 -0.00209 -0.00129 -0.00337 0.00389 D23 -3.13221 -0.00005 -0.00062 -0.00063 -0.00124 -3.13346 D24 0.00893 -0.00017 -0.00224 -0.00228 -0.00452 0.00441 D25 -3.13856 -0.00008 -0.00203 0.00010 -0.00193 -3.14049 D26 0.00557 0.00008 0.00089 0.00168 0.00257 0.00814 D27 3.13820 0.00003 0.00286 -0.00223 0.00063 3.13883 D28 -0.00928 0.00006 0.00090 0.00044 0.00135 -0.00793 D29 3.13834 -0.00003 0.00068 -0.00198 -0.00130 3.13704 D30 -0.95140 0.00005 0.02697 -0.00009 0.02689 -0.92451 D31 1.23009 -0.00015 0.02030 0.00264 0.02293 1.25303 D32 -3.00718 -0.00022 0.02144 0.00178 0.02322 -2.98396 D33 -3.02276 0.00073 0.02902 0.00204 0.03107 -2.99169 D34 -0.84127 0.00053 0.02235 0.00477 0.02711 -0.81416 D35 1.20465 0.00046 0.02349 0.00391 0.02739 1.23204 D36 1.14171 0.00013 0.02697 0.00143 0.02840 1.17011 D37 -2.95999 -0.00006 0.02030 0.00416 0.02444 -2.93554 D38 -0.91407 -0.00014 0.02143 0.00330 0.02473 -0.88935 D39 1.14660 0.00013 -0.00205 0.02005 0.01800 1.16461 D40 -0.93889 0.00022 -0.00067 0.01779 0.01712 -0.92178 D41 -3.03831 0.00010 -0.00072 0.01736 0.01665 -3.02167 D42 -3.08542 -0.00011 -0.00356 0.01682 0.01325 -3.07217 D43 1.11227 -0.00001 -0.00219 0.01455 0.01237 1.12464 D44 -0.98715 -0.00013 -0.00223 0.01413 0.01190 -0.97525 D45 -0.97661 -0.00013 -0.00439 0.01985 0.01546 -0.96115 D46 -3.06210 -0.00003 -0.00301 0.01759 0.01457 -3.04753 D47 1.12166 -0.00015 -0.00306 0.01716 0.01410 1.13576 D48 -3.07491 -0.00042 -0.02354 -0.01048 -0.03402 -3.10893 D49 0.06447 -0.00017 -0.01577 -0.01314 -0.02891 0.03556 D50 1.14917 -0.00052 -0.02218 -0.01064 -0.03282 1.11635 D51 -1.99463 -0.00028 -0.01441 -0.01331 -0.02771 -2.02235 D52 -0.96491 -0.00055 -0.02287 -0.01072 -0.03359 -0.99851 D53 2.17447 -0.00031 -0.01511 -0.01338 -0.02849 2.14598 D54 1.13635 -0.00024 -0.00603 -0.00262 -0.00865 1.12770 D55 -0.97001 -0.00020 -0.00415 -0.00415 -0.00830 -0.97832 D56 -3.05467 -0.00031 -0.00696 -0.00229 -0.00926 -3.06392 D57 -1.07995 0.00025 0.00158 -0.00522 -0.00364 -1.08358 D58 3.09687 0.00028 0.00345 -0.00674 -0.00329 3.09359 D59 1.01222 0.00018 0.00064 -0.00489 -0.00424 1.00798 D60 -3.11613 -0.00007 -0.00319 -0.00306 -0.00624 -3.12237 D61 1.06069 -0.00003 -0.00131 -0.00459 -0.00589 1.05480 D62 -1.02396 -0.00014 -0.00412 -0.00273 -0.00685 -1.03081 D63 1.96762 -0.00018 -0.00097 -0.00328 -0.00425 1.96337 D64 -1.22076 -0.00008 0.00671 -0.00741 -0.00069 -1.22145 D65 -2.11935 -0.00017 -0.00836 0.00074 -0.00763 -2.12698 D66 0.97546 -0.00007 -0.00068 -0.00339 -0.00407 0.97139 D67 -0.06817 0.00008 -0.00149 -0.00261 -0.00411 -0.07228 D68 3.02664 0.00017 0.00619 -0.00674 -0.00055 3.02609 D69 -0.00002 -0.00025 0.00112 -0.00296 -0.00184 -0.00186 D70 3.13862 0.00009 0.00448 -0.00235 0.00212 3.14074 D71 -3.13950 -0.00048 -0.00631 -0.00041 -0.00672 3.13696 D72 -0.00086 -0.00014 -0.00296 0.00019 -0.00276 -0.00362 D73 -3.13939 -0.00006 -0.00420 0.00271 -0.00150 -3.14090 D74 0.00927 -0.00012 -0.00441 0.00270 -0.00171 0.00756 D75 0.00014 0.00017 0.00305 0.00022 0.00326 0.00340 D76 -3.13438 0.00010 0.00284 0.00021 0.00305 -3.13133 D77 3.13955 0.00035 0.00414 0.00023 0.00436 -3.13927 D78 -0.00048 0.00027 0.00307 0.00021 0.00328 0.00279 D79 0.00084 0.00002 0.00086 -0.00037 0.00049 0.00134 D80 -3.13919 -0.00006 -0.00022 -0.00038 -0.00059 -3.13979 D81 0.00055 -0.00008 -0.00110 -0.00043 -0.00153 -0.00098 D82 -3.14021 -0.00006 -0.00129 0.00042 -0.00087 -3.14108 D83 3.13495 -0.00001 -0.00093 -0.00039 -0.00132 3.13363 D84 -0.00580 0.00001 -0.00112 0.00046 -0.00066 -0.00646 D85 -0.00216 0.00012 0.00185 0.00170 0.00355 0.00139 D86 -3.13685 0.00007 0.00080 0.00133 0.00213 -3.13472 D87 3.13714 0.00005 0.00023 0.00100 0.00123 3.13837 D88 0.00245 0.00000 -0.00082 0.00063 -0.00019 0.00226 D89 -3.04847 -0.00005 0.00144 -0.00352 -0.00208 -3.05055 D90 0.09408 -0.00007 0.00162 -0.00427 -0.00265 0.09143 D91 0.09551 0.00002 0.00311 -0.00278 0.00033 0.09584 D92 -3.04512 0.00000 0.00330 -0.00354 -0.00024 -3.04536 D93 -3.14063 -0.00004 -0.00065 -0.00017 -0.00081 -3.14144 D94 -0.00009 0.00008 0.00132 0.00013 0.00145 0.00136 D95 -0.00060 0.00004 0.00044 -0.00015 0.00028 -0.00032 D96 3.13993 0.00016 0.00240 0.00015 0.00255 -3.14071 D97 3.13995 0.00007 0.00078 0.00055 0.00134 3.14129 D98 -0.00057 -0.00005 -0.00120 0.00025 -0.00095 -0.00152 D99 -0.00246 0.00005 0.00098 -0.00029 0.00069 -0.00178 D100 3.14020 -0.00007 -0.00100 -0.00060 -0.00160 3.13860 D101 -3.13656 -0.00001 0.00051 -0.00087 -0.00036 -3.13693 D102 0.01103 0.00001 0.00150 -0.00143 0.00007 0.01111 D103 0.00408 0.00001 0.00033 -0.00012 0.00020 0.00428 D104 -3.13151 0.00002 0.00132 -0.00068 0.00064 -3.13087 D105 3.13775 0.00001 -0.00076 0.00102 0.00026 3.13801 D106 -0.00155 -0.00000 -0.00097 0.00103 0.00006 -0.00149 D107 -0.00291 -0.00001 -0.00059 0.00029 -0.00030 -0.00321 D108 3.14098 -0.00002 -0.00079 0.00029 -0.00050 3.14048 D109 -0.00251 0.00000 0.00016 -0.00014 0.00001 -0.00249 D110 -3.14105 0.00001 0.00046 -0.00020 0.00026 -3.14079 D111 3.13319 -0.00002 -0.00083 0.00041 -0.00042 3.13277 D112 -0.00536 -0.00001 -0.00052 0.00036 -0.00017 -0.00553 D113 0.00018 0.00001 0.00036 -0.00019 0.00017 0.00035 D114 -3.13968 -0.00001 -0.00004 -0.00016 -0.00020 -3.13988 D115 3.13945 0.00001 0.00056 -0.00018 0.00037 3.13983 D116 -0.00041 -0.00000 0.00016 -0.00016 -0.00000 -0.00041 D117 -0.00030 -0.00001 -0.00039 0.00025 -0.00014 -0.00044 D118 -3.14138 0.00001 0.00011 0.00027 0.00038 -3.14100 D119 3.13824 -0.00001 -0.00068 0.00030 -0.00039 3.13786 D120 -0.00283 0.00000 -0.00018 0.00032 0.00013 -0.00270 D121 0.00146 0.00000 0.00013 -0.00008 0.00005 0.00150 D122 -3.14066 -0.00002 -0.00037 -0.00010 -0.00047 -3.14113 D123 3.14132 0.00002 0.00053 -0.00011 0.00043 -3.14144 D124 -0.00079 -0.00000 0.00004 -0.00013 -0.00009 -0.00088 Item Value Threshold Converged? Maximum Force 0.002625 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.125404 0.000006 NO RMS Displacement 0.031183 0.000004 NO Predicted change in Energy=-1.224055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766238 -1.764350 2.576555 2 9 0 -3.571179 -1.133012 1.745577 3 9 0 -7.053007 -1.119691 -1.406240 4 8 0 -0.881587 0.264659 -1.293542 5 7 0 -2.128101 2.065602 0.699581 6 7 0 1.555127 -1.018905 0.240699 7 7 0 -1.820543 2.772902 -0.424173 8 7 0 -3.482050 3.797385 0.719834 9 7 0 8.678463 0.991750 -1.644352 10 6 0 -1.569927 -0.216253 -0.153287 11 6 0 -0.890332 -1.572332 0.262299 12 6 0 -1.432091 0.819674 0.999368 13 6 0 -3.057108 -0.464534 -0.481760 14 6 0 -0.815282 -2.553842 -0.922172 15 6 0 0.482507 -1.394676 0.872088 16 6 0 -3.983951 -0.905541 0.468275 17 6 0 -3.551327 -0.256876 -1.776168 18 6 0 2.669720 -0.989222 1.063250 19 6 0 -5.324791 -1.133438 0.192623 20 6 0 -4.889653 -0.471220 -2.105343 21 6 0 -3.121015 2.691315 1.360741 22 6 0 2.428710 -1.361640 2.364465 23 6 0 -5.754099 -0.906492 -1.109343 24 6 0 3.966187 -0.572448 0.498533 25 6 0 -2.662235 3.796919 -0.364585 26 6 0 5.152403 -0.625457 1.254291 27 6 0 4.032925 -0.107624 -0.827952 28 6 0 6.363959 -0.224321 0.709824 29 6 0 5.239403 0.295342 -1.384361 30 6 0 6.416020 0.240521 -0.617184 31 6 0 7.663207 0.654761 -1.183762 32 1 0 -1.530428 -2.007030 1.033819 33 1 0 -0.373704 1.045712 1.142831 34 1 0 -1.844843 0.433429 1.929863 35 1 0 -0.166730 -2.159994 -1.705872 36 1 0 -1.808364 -2.729482 -1.342256 37 1 0 -0.412012 -3.512378 -0.585180 38 1 0 -1.062562 1.223503 -1.364239 39 1 0 -2.857515 0.075472 -2.538420 40 1 0 -6.002716 -1.473669 0.965693 41 1 0 -5.258899 -0.307113 -3.111105 42 1 0 -3.533081 2.318667 2.287587 43 1 0 3.117371 -1.416877 3.194514 44 1 0 -2.677921 4.563376 -1.126985 45 1 0 5.135680 -0.988176 2.275865 46 1 0 3.123745 -0.065491 -1.414910 47 1 0 7.270259 -0.271176 1.303277 48 1 0 5.276729 0.653081 -2.407482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461199 0.000000 3 F 8.798797 4.696515 0.000000 4 O 4.670102 4.292276 6.325785 0.000000 5 N 5.154490 3.661654 6.231795 2.961374 0.000000 6 N 2.575705 5.343847 8.764847 3.152619 4.826068 7 N 6.023493 4.798823 6.595105 2.815800 1.362970 8 N 7.240736 5.036755 6.438133 4.826619 2.198331 9 N 9.381655 12.886425 15.874319 9.594075 11.109861 10 C 3.912328 2.907085 5.696513 1.416075 2.499161 11 C 2.852521 3.095166 6.400583 2.407333 3.867538 12 C 3.741303 2.990904 6.414264 2.422506 1.458300 13 C 5.065648 2.381629 4.153444 2.433846 2.942823 14 C 3.919897 4.090307 6.418747 2.843634 5.068811 15 C 1.767022 4.154976 7.877206 3.050262 4.338036 16 C 5.267513 1.361478 3.602606 3.754735 3.510751 17 C 6.313480 3.629145 3.625336 2.762687 3.680870 18 C 2.552285 6.279735 10.032289 4.442799 5.699412 19 C 6.571288 2.342397 2.354417 4.889318 4.550790 20 C 7.455297 4.123824 2.364183 4.155133 4.682866 21 C 6.036712 3.869912 6.135186 4.236616 1.347043 22 C 1.723651 6.036056 10.206847 5.194606 5.939896 23 C 7.539002 3.600974 1.349357 5.014669 5.025277 24 C 3.997309 7.660368 11.195993 5.235761 6.643800 25 C 7.164667 5.439042 6.673603 4.063315 2.101240 26 C 4.720584 8.752135 12.501789 6.610052 7.781725 27 C 5.000665 8.093014 11.147044 4.950535 6.709286 28 C 6.098431 10.030228 13.612288 7.533293 8.795393 29 C 6.319841 9.458491 12.373606 6.121740 7.858546 30 C 6.792607 10.354389 13.560511 7.328922 8.835542 31 C 8.219505 11.746854 14.824477 8.554398 10.070113 32 H 2.777338 2.331346 6.102469 3.316349 4.129802 33 H 3.354323 3.915863 7.469927 2.608429 2.077150 34 H 3.473642 2.338362 6.377048 3.368484 2.063448 35 H 4.400698 4.955549 6.970855 2.561245 5.242981 36 H 4.787184 3.897556 5.486510 3.134672 5.221510 37 H 3.800058 4.590659 7.106469 3.871470 5.975737 38 H 5.272725 4.638671 6.432553 0.978331 2.470599 39 H 6.532955 4.508035 4.506927 2.343034 3.870054 40 H 6.964058 2.576167 2.618106 5.861049 5.254512 41 H 8.412805 5.207482 2.604931 4.774026 5.472934 42 H 5.936217 3.494183 6.152767 4.906512 2.135363 43 H 2.455695 6.849576 11.166550 6.241944 6.772542 44 H 8.100529 6.441922 7.177507 4.661924 3.142853 45 H 4.448021 8.724195 12.733393 7.107585 8.035717 46 H 4.937181 7.479993 10.231212 4.020748 6.049341 47 H 6.793607 10.884630 14.601966 8.572232 9.703306 48 H 7.143468 9.935970 12.496703 6.270294 8.153562 6 7 8 9 10 6 N 0.000000 7 N 5.120060 0.000000 8 N 6.985655 2.262503 0.000000 9 N 7.637935 10.718697 12.701930 0.000000 10 C 3.250453 3.011849 4.530766 10.426507 0.000000 11 C 2.507393 4.496398 5.979983 10.088195 1.572740 12 C 3.588792 2.447951 3.625911 10.451898 1.555878 13 C 4.701276 3.466035 4.448410 11.882593 1.543129 14 C 3.054037 5.443598 7.081378 10.159919 2.573907 15 C 1.300142 4.934880 6.534401 8.899505 2.579256 16 C 5.544911 4.359787 4.736317 12.976888 2.586304 17 C 5.542952 3.742066 4.761497 12.294071 2.561510 18 C 1.385564 6.043879 7.802168 6.881886 4.477952 19 C 6.881040 5.283908 5.290242 14.282228 3.880707 20 C 6.880339 4.771802 5.308857 13.654543 3.859548 21 C 6.073428 2.209932 1.328345 12.294177 3.626583 22 C 2.321852 6.551878 8.016074 7.788996 4.862108 23 C 7.433710 5.429573 5.534849 14.566688 4.347156 24 C 2.465565 6.747518 8.638324 5.407792 5.585723 25 C 6.429983 1.326878 1.359435 11.752370 4.164533 26 C 3.758000 7.936502 9.716015 4.842580 6.880294 27 C 2.848145 6.536326 8.609273 4.843155 5.644371 28 C 4.896561 8.789504 10.635700 3.518224 7.980700 29 C 4.235794 7.543415 9.630975 3.518482 6.938606 30 C 5.094153 8.619233 10.602391 2.595779 8.012440 31 C 6.491447 9.747052 11.735268 1.164667 9.331201 32 H 3.335579 5.005763 6.131774 10.972089 2.148875 33 H 2.965953 2.744454 4.172822 9.471696 2.168738 34 H 4.064769 3.318917 3.932024 11.127744 2.199359 35 H 2.838312 5.358294 7.236419 9.390139 2.856153 36 H 4.092053 5.578464 7.046519 11.131593 2.790487 37 H 3.281634 6.443185 8.034975 10.200281 3.520190 38 H 3.802173 1.964408 4.101481 9.747807 1.948517 39 H 5.328469 3.580710 4.985870 11.606796 2.726141 40 H 7.606144 6.120103 5.847924 15.113823 4.741606 41 H 7.627070 5.341198 5.888989 14.074391 4.729213 42 H 6.420203 3.239253 2.155704 12.897390 4.029598 43 H 3.365116 7.418365 8.767264 7.755118 5.883879 44 H 7.138006 2.105906 2.155019 11.916024 5.002059 45 H 4.118641 8.356133 9.979384 5.642652 7.173689 46 H 2.471963 5.786538 7.944525 5.659089 4.862611 47 H 5.860964 9.741313 11.511114 3.502362 8.959547 48 H 4.864023 7.668014 9.817483 3.502693 7.260430 11 12 13 14 15 11 C 0.000000 12 C 2.560950 0.000000 13 C 2.544751 2.546293 0.000000 14 C 1.540119 3.931079 3.095958 0.000000 15 C 1.512644 2.930057 3.902172 2.499458 0.000000 16 C 3.171358 3.125767 1.398603 3.832845 4.511271 17 C 3.600925 3.654274 1.401023 3.673051 4.957788 18 C 3.695337 4.483419 5.954739 4.305250 2.232675 19 C 4.456670 4.429289 2.458579 4.857570 5.852746 20 C 4.776268 4.822901 2.448323 4.726278 6.211117 21 C 4.935707 2.546780 3.654897 6.167638 5.469870 22 C 3.934405 4.639764 6.244998 4.769362 2.452751 23 C 5.097153 5.109409 2.804095 5.209674 6.561985 24 C 4.964006 5.597343 7.092200 5.367194 3.598837 25 C 5.688715 3.498229 4.281312 6.637341 6.194467 26 C 6.196392 6.746033 8.392607 6.638443 4.748232 27 C 5.250950 5.836556 7.107447 5.431204 4.141510 28 C 7.392033 7.870970 9.499162 7.722149 5.998961 29 C 6.616143 7.103937 8.379988 6.707509 5.529537 30 C 7.579097 8.033773 9.500295 7.758428 6.332328 31 C 8.956231 9.355090 10.801425 9.069087 7.745267 32 H 1.092670 2.828625 2.647079 2.153215 2.110224 33 H 2.810052 1.091722 3.481493 4.173250 2.600364 34 H 2.777578 1.088747 2.844617 4.256511 3.142835 35 H 2.177761 4.218754 3.567537 1.090836 2.766424 36 H 2.180912 4.268641 2.725767 1.092489 3.454435 37 H 2.170436 4.724197 4.036903 1.093153 2.721848 38 H 3.239132 2.426163 2.757979 3.811155 3.774024 39 H 3.798564 3.886080 2.135719 3.700846 4.994862 40 H 5.161489 5.113821 3.433668 5.624969 6.486380 41 H 5.662597 5.728010 3.433092 5.439205 7.071942 42 H 5.121112 2.884553 3.955002 6.436639 5.649558 43 H 4.968273 5.524349 7.248871 5.805648 3.512358 44 H 6.540069 4.482050 5.083304 7.359767 7.034415 45 H 6.380322 6.930612 8.660282 6.934890 4.877279 46 H 4.603957 5.231434 6.263622 4.685149 3.738079 47 H 8.328979 8.775717 10.482283 8.691327 6.893602 48 H 7.079042 7.526131 8.626141 7.042947 6.159014 16 17 18 19 20 16 C 0.000000 17 C 2.376016 0.000000 18 C 6.680744 6.877503 0.000000 19 C 1.387723 2.790999 8.043072 0.000000 20 C 2.762687 1.394782 8.212943 2.430746 0.000000 21 C 3.805065 4.326337 6.867857 4.566165 5.014324 22 C 6.702671 7.357050 1.374751 8.055170 8.621512 23 C 2.371139 2.391415 8.699870 1.389577 1.388793 24 C 7.957171 7.860462 1.474257 9.312925 9.231268 25 C 4.955171 4.383640 7.305861 5.630995 5.119437 26 C 9.174380 9.223581 2.516453 10.543092 10.590270 27 C 8.160097 7.644754 2.492426 9.468935 9.020883 28 C 10.373122 10.222236 3.789114 11.735454 11.603013 29 C 9.483915 8.816767 3.774146 10.776386 10.183575 30 C 10.519081 10.046822 4.286127 11.848637 11.425385 31 C 11.866763 11.267111 5.717224 13.182571 12.636907 32 H 2.748253 3.878543 4.321811 3.983461 4.847415 33 H 4.158882 4.507169 3.661929 5.492254 5.765892 34 H 2.916310 4.138027 4.812092 4.193223 5.135382 35 H 4.568561 3.883593 4.133303 5.591395 5.031653 36 H 3.367189 3.056138 5.372914 4.155535 3.895688 37 H 4.545780 4.676756 4.310535 5.513596 5.622171 38 H 4.052832 2.924919 4.971799 5.113275 4.250640 39 H 3.357299 1.082985 6.682510 3.873952 2.148490 40 H 2.155367 3.873977 8.686504 1.083041 3.416881 41 H 3.846501 2.168037 8.986296 3.406137 1.083896 42 H 3.729437 4.811222 7.135536 4.417706 5.377880 43 H 7.623819 8.397904 2.219361 8.964474 9.648584 44 H 5.844624 4.941569 8.014097 6.418799 5.585347 45 H 9.297413 9.613421 2.747980 10.666886 10.953060 46 H 7.400771 6.687579 2.683411 8.666167 8.053314 47 H 11.302959 11.251217 4.662420 12.673292 12.630208 48 H 9.821379 8.897255 4.641082 11.060942 10.232823 21 22 23 24 25 21 C 0.000000 22 C 6.945024 0.000000 23 C 5.096926 8.901285 0.000000 24 C 7.850094 2.543298 9.858033 0.000000 25 C 2.099903 7.744429 5.677708 7.985757 0.000000 26 C 8.914132 3.031989 11.163222 1.407512 9.123965 27 C 7.987696 3.786501 9.823605 1.407152 7.764363 28 C 9.944313 4.417863 12.272818 2.432108 9.939663 29 C 9.119915 4.969837 11.062419 2.432987 8.702693 30 C 10.043585 5.230276 12.233955 2.812014 9.753281 31 C 11.265944 6.637450 13.508040 4.243125 10.823999 32 H 4.971045 4.226338 4.862480 5.705904 6.076376 33 H 3.209861 3.891178 6.150775 4.676347 3.883145 34 H 2.655289 4.655579 5.129761 6.068654 4.152792 35 H 6.455006 4.892988 5.757239 4.945777 6.596318 36 H 6.197925 5.793408 4.352742 6.433253 6.654235 37 H 7.043515 4.625557 5.966849 5.383888 7.651012 38 H 3.717151 5.724962 5.158717 5.655411 3.190726 39 H 4.702714 7.351718 3.375902 7.497053 4.314262 40 H 5.080094 8.547401 2.165473 10.020452 6.380247 41 H 5.792972 9.497012 2.147447 9.909698 5.579347 42 H 1.080606 7.006678 5.183986 8.233971 3.158738 43 H 7.691386 1.079946 9.873533 2.949892 8.558896 44 H 3.144794 8.565847 6.275559 8.553547 1.081183 45 H 9.085654 2.734047 11.404104 2.167822 9.522426 46 H 7.368938 4.055460 8.922823 2.151273 7.035550 47 H 10.805472 5.075019 13.261156 3.413981 10.862117 48 H 9.427407 5.911159 11.215908 3.415313 8.779766 26 27 28 29 30 26 C 0.000000 27 C 2.420148 0.000000 28 C 1.387523 2.795012 0.000000 29 C 2.796055 1.388367 2.433164 0.000000 30 C 2.418483 2.417596 1.407032 1.405701 0.000000 31 C 3.726552 3.726497 2.458963 2.458505 1.431112 32 H 6.827708 6.166428 8.099653 7.548452 8.421599 33 H 5.774348 4.963119 6.869977 6.201349 7.060194 34 H 7.109085 6.515093 8.324996 7.822383 8.646763 35 H 6.277782 4.756056 7.227193 5.946286 7.090861 36 H 7.721481 6.423341 8.790548 7.669573 8.774232 37 H 6.533045 5.604351 7.642129 6.861189 7.791488 38 H 6.992935 5.293722 7.845454 6.369981 7.579811 39 H 8.890149 7.101929 9.781440 8.181704 9.471898 40 H 11.191043 10.285783 12.432256 11.620559 12.636018 41 H 11.293947 9.570297 12.235080 10.656404 11.950869 42 H 9.228933 8.534514 10.339610 9.722835 10.570762 43 H 2.920988 4.328119 4.258663 5.329241 5.306326 44 H 9.690637 8.181878 10.394783 8.998132 10.082001 45 H 1.084186 3.409563 2.131813 3.880133 3.393920 46 H 3.399066 1.083006 3.877977 2.146425 3.401335 47 H 2.147842 3.879332 1.084325 3.415950 2.163268 48 H 3.880554 2.149567 3.416066 1.084503 2.161795 31 32 33 34 35 31 C 0.000000 32 H 9.824751 0.000000 33 H 8.376026 3.266364 0.000000 34 H 10.007330 2.618701 1.777233 0.000000 35 H 8.336867 3.064144 4.293541 4.770794 0.000000 36 H 10.059269 2.498983 4.741940 4.551055 1.775246 37 H 9.106729 2.477515 4.874800 4.893653 1.773431 38 H 8.746147 4.050422 2.606057 3.476677 3.516714 39 H 10.623383 4.342679 4.545579 4.595562 3.595938 40 H 13.996708 4.504495 6.169638 4.674886 6.455001 41 H 13.100408 5.828517 6.617495 6.133151 5.598038 42 H 11.839583 4.928916 3.593403 2.555824 6.880294 43 H 6.642711 5.159353 4.739341 5.444863 5.945698 44 H 11.055289 7.011138 4.778644 5.205267 7.200340 45 H 4.588752 6.856949 5.981119 7.132207 6.733717 46 H 4.602054 5.605995 4.473138 6.010265 3.911372 47 H 2.682746 8.974291 7.758229 9.163741 8.242052 48 H 2.681934 8.078127 6.684780 8.341318 6.167406 36 37 38 39 40 36 H 0.000000 37 H 1.770845 0.000000 38 H 4.022784 4.843420 0.000000 39 H 3.224793 4.761124 2.432803 0.000000 40 H 4.949372 6.149595 6.091669 4.956907 0.000000 41 H 4.571968 6.336114 4.796204 2.498196 4.305160 42 H 6.452458 7.210753 4.542982 5.364575 4.714691 43 H 6.824080 5.579762 6.725003 8.413851 9.388655 44 H 7.347670 8.405100 3.717584 4.708045 7.202741 45 H 8.021390 6.733057 7.520644 9.391478 11.225691 46 H 5.606053 5.007101 4.380553 6.087497 9.536379 47 H 9.770543 8.549207 8.876126 10.837463 13.331610 48 H 7.923067 7.282418 6.449834 8.155778 11.963581 41 42 43 44 45 41 H 0.000000 42 H 6.246523 0.000000 43 H 10.542974 7.681492 0.000000 44 H 5.858314 4.174844 9.382121 0.000000 45 H 11.727343 9.278080 2.258600 10.171110 0.000000 46 H 8.555945 7.981606 4.803444 7.427560 4.303609 47 H 13.284121 11.152951 4.704879 11.324546 2.452844 48 H 10.602666 10.120801 6.350584 8.955810 4.964611 46 47 48 46 H 0.000000 47 H 4.962300 0.000000 48 H 2.477274 4.312557 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704903 0.0619847 0.0588212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2698136697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.003098 -0.003533 0.002947 Rot= 1.000000 0.000091 0.000029 0.000022 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2286 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2745 1974. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44365654 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210516 0.000031209 -0.000135332 2 9 0.000237601 0.000175845 0.000033614 3 9 0.000072367 0.000007167 0.000051801 4 8 0.000059917 0.000661750 0.000074831 5 7 -0.000077029 -0.000021626 -0.000381863 6 7 0.000171640 -0.000023578 0.000166376 7 7 0.000461806 -0.000296388 0.000120991 8 7 -0.000030498 -0.000174724 -0.000007999 9 7 -0.000336891 -0.000085947 0.000137393 10 6 0.000042778 -0.000264724 0.000333284 11 6 0.000012010 0.000198080 -0.000354745 12 6 -0.000323349 0.000042673 -0.000273469 13 6 0.000079740 0.000023806 -0.000320894 14 6 0.000040044 0.000142139 -0.000005089 15 6 0.000245959 -0.000095354 0.000144414 16 6 0.000129822 -0.000056154 0.000100073 17 6 0.000193486 -0.000015380 0.000219865 18 6 -0.000171402 0.000176722 -0.000261270 19 6 -0.000087879 0.000022082 -0.000177064 20 6 -0.000124784 -0.000074987 0.000106154 21 6 0.000371946 0.000563782 -0.000150470 22 6 0.000010065 -0.000098093 0.000082000 23 6 -0.000065998 0.000021759 -0.000086248 24 6 0.000056660 0.000028161 -0.000161708 25 6 -0.000213393 -0.000256801 0.000258497 26 6 -0.000132965 0.000104719 -0.000299160 27 6 -0.000163696 -0.000168848 0.000347033 28 6 -0.000245900 0.000051571 -0.000285051 29 6 0.000187530 -0.000089384 0.000390255 30 6 0.000011883 0.000009416 0.000036845 31 6 0.000613629 0.000151401 -0.000224385 32 1 -0.000077787 -0.000105208 0.000123971 33 1 0.000055008 -0.000116839 -0.000010366 34 1 -0.000236825 -0.000160960 0.000196489 35 1 -0.000029861 0.000068318 0.000104352 36 1 -0.000134530 0.000045874 -0.000035561 37 1 0.000026430 -0.000054715 0.000014728 38 1 -0.000327455 -0.000324513 0.000023226 39 1 0.000091436 -0.000037694 0.000006781 40 1 0.000020710 0.000001427 -0.000033854 41 1 0.000006637 -0.000003997 0.000062694 42 1 -0.000114316 -0.000003204 0.000023428 43 1 -0.000021510 0.000001183 -0.000046317 44 1 -0.000019831 0.000040259 0.000040845 45 1 -0.000035335 -0.000043721 0.000085636 46 1 -0.000170166 -0.000045249 0.000031255 47 1 0.000076032 0.000043994 -0.000094159 48 1 0.000076778 0.000004749 0.000028175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661750 RMS 0.000180655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618915 RMS 0.000161259 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-04 DEPred=-1.22D-04 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7419D-01 Trust test= 8.22D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00241 0.00511 0.00622 0.00806 Eigenvalues --- 0.00911 0.01100 0.01153 0.01400 0.01572 Eigenvalues --- 0.01589 0.01645 0.01655 0.01676 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02253 0.02331 0.02428 Eigenvalues --- 0.02475 0.02501 0.02767 0.03666 0.04684 Eigenvalues --- 0.04827 0.04945 0.05415 0.05497 0.05606 Eigenvalues --- 0.05812 0.06598 0.06815 0.09354 0.12787 Eigenvalues --- 0.14229 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16015 0.16054 0.17008 Eigenvalues --- 0.17045 0.18434 0.19045 0.21674 0.22121 Eigenvalues --- 0.22431 0.22832 0.23191 0.23601 0.23827 Eigenvalues --- 0.23998 0.24061 0.24635 0.24822 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25125 Eigenvalues --- 0.25382 0.25837 0.26969 0.27533 0.28021 Eigenvalues --- 0.28549 0.29293 0.31295 0.31928 0.34418 Eigenvalues --- 0.34480 0.34508 0.34585 0.34776 0.35047 Eigenvalues --- 0.35220 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35565 0.35603 0.35641 0.35869 0.35899 Eigenvalues --- 0.36019 0.37522 0.40568 0.41105 0.41788 Eigenvalues --- 0.42287 0.42444 0.43144 0.44695 0.44766 Eigenvalues --- 0.45870 0.46096 0.46512 0.46618 0.46723 Eigenvalues --- 0.47080 0.47536 0.47626 0.48248 0.50298 Eigenvalues --- 0.51384 0.51918 0.53698 0.54535 0.57438 Eigenvalues --- 0.60055 0.64275 1.25244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.07607712D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.06187 0.29496 0.21684 0.55007 Iteration 1 RMS(Cart)= 0.01920171 RMS(Int)= 0.00007529 Iteration 2 RMS(Cart)= 0.00016768 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33919 -0.00019 0.00393 -0.00431 -0.00038 3.33881 R2 3.25723 0.00013 0.00342 -0.00334 0.00007 3.25730 R3 2.57282 0.00007 0.00296 -0.00297 -0.00001 2.57281 R4 2.54991 -0.00008 -0.00456 0.00462 0.00006 2.54998 R5 2.67599 -0.00009 -0.00468 0.00452 -0.00016 2.67584 R6 1.84878 -0.00026 -0.00059 0.00048 -0.00011 1.84867 R7 2.57564 -0.00031 -0.00072 0.00023 -0.00049 2.57515 R8 2.75579 -0.00028 -0.00257 0.00246 -0.00011 2.75567 R9 2.54554 -0.00001 0.00278 -0.00267 0.00012 2.54566 R10 2.45691 -0.00016 -0.00354 0.00349 -0.00005 2.45686 R11 2.61834 -0.00040 -0.00153 0.00105 -0.00048 2.61786 R12 2.50744 0.00008 0.00069 -0.00054 0.00015 2.50758 R13 2.51021 -0.00034 -0.00391 0.00350 -0.00041 2.50980 R14 2.56896 -0.00017 -0.00141 0.00117 -0.00023 2.56872 R15 2.20090 -0.00037 -0.00099 0.00087 -0.00011 2.20079 R16 2.97205 -0.00035 0.00193 -0.00307 -0.00114 2.97091 R17 2.94018 -0.00043 -0.00009 -0.00063 -0.00072 2.93947 R18 2.91609 -0.00054 -0.00069 0.00013 -0.00057 2.91552 R19 2.91040 -0.00020 -0.00037 0.00008 -0.00030 2.91011 R20 2.85848 -0.00005 -0.00085 0.00061 -0.00024 2.85824 R21 2.06485 0.00018 0.00148 -0.00120 0.00028 2.06513 R22 2.06306 0.00003 0.00020 -0.00010 0.00009 2.06315 R23 2.05743 0.00031 0.00075 -0.00045 0.00030 2.05773 R24 2.64298 -0.00028 -0.00134 0.00122 -0.00012 2.64286 R25 2.64755 -0.00036 -0.00045 0.00010 -0.00035 2.64720 R26 2.06138 -0.00007 -0.00073 0.00074 0.00001 2.06139 R27 2.06450 0.00013 0.00040 -0.00032 0.00008 2.06459 R28 2.06576 0.00006 0.00025 -0.00016 0.00009 2.06585 R29 2.62242 0.00007 -0.00047 0.00059 0.00012 2.62254 R30 2.63576 0.00012 -0.00064 0.00077 0.00013 2.63588 R31 2.04655 0.00004 0.00032 -0.00027 0.00004 2.04659 R32 2.59790 0.00013 -0.00031 0.00051 0.00020 2.59811 R33 2.78594 -0.00007 0.00024 -0.00039 -0.00015 2.78579 R34 2.62592 -0.00005 0.00080 -0.00093 -0.00013 2.62579 R35 2.04665 -0.00004 -0.00005 -0.00001 -0.00006 2.04659 R36 2.62444 -0.00006 0.00053 -0.00064 -0.00011 2.62433 R37 2.04827 -0.00006 0.00006 -0.00016 -0.00010 2.04817 R38 2.04205 0.00006 0.00053 -0.00051 0.00002 2.04207 R39 2.04080 -0.00005 -0.00005 -0.00004 -0.00009 2.04071 R40 2.65981 -0.00020 -0.00178 0.00161 -0.00017 2.65964 R41 2.65913 -0.00047 -0.00087 0.00028 -0.00059 2.65855 R42 2.04314 0.00000 -0.00004 -0.00005 -0.00009 2.04305 R43 2.62204 0.00012 0.00002 0.00015 0.00017 2.62221 R44 2.04881 0.00010 0.00102 -0.00094 0.00008 2.04890 R45 2.62363 0.00024 0.00017 0.00011 0.00028 2.62392 R46 2.04659 0.00012 0.00047 -0.00027 0.00020 2.04678 R47 2.65890 -0.00031 -0.00107 0.00070 -0.00037 2.65854 R48 2.04908 0.00001 0.00039 -0.00040 -0.00001 2.04907 R49 2.65639 -0.00019 -0.00093 0.00073 -0.00020 2.65619 R50 2.04941 -0.00002 0.00038 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Maximum Force 0.000619 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.145705 0.000006 NO RMS Displacement 0.019234 0.000004 NO Predicted change in Energy=-4.257743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761846 -1.780119 2.571614 2 9 0 -3.579537 -1.116471 1.754993 3 9 0 -7.058659 -1.126068 -1.400191 4 8 0 -0.887967 0.263051 -1.288455 5 7 0 -2.109630 2.063676 0.700010 6 7 0 1.549580 -1.021564 0.239446 7 7 0 -1.778712 2.765622 -0.420145 8 7 0 -3.436757 3.816694 0.706680 9 7 0 8.664162 1.019561 -1.641774 10 6 0 -1.575156 -0.223801 -0.150131 11 6 0 -0.894210 -1.580780 0.257951 12 6 0 -1.436446 0.806960 1.006530 13 6 0 -3.062267 -0.471199 -0.478179 14 6 0 -0.816328 -2.554254 -0.932750 15 6 0 0.478052 -1.403613 0.868863 16 6 0 -3.990870 -0.901080 0.475140 17 6 0 -3.554523 -0.274821 -1.774893 18 6 0 2.663639 -0.992513 1.062314 19 6 0 -5.332034 -1.128471 0.200325 20 6 0 -4.893102 -0.489229 -2.103287 21 6 0 -3.099282 2.705337 1.350821 22 6 0 2.423192 -1.371406 2.361876 23 6 0 -5.759532 -0.912893 -1.104091 24 6 0 3.958578 -0.569286 0.499098 25 6 0 -2.605268 3.802422 -0.368562 26 6 0 5.145460 -0.620456 1.253769 27 6 0 4.022948 -0.099893 -0.825565 28 6 0 6.355302 -0.213058 0.709910 29 6 0 5.227822 0.309370 -1.381226 30 6 0 6.405238 0.256441 -0.615332 31 6 0 7.650756 0.677044 -1.181342 32 1 0 -1.533948 -2.021360 1.026636 33 1 0 -0.376519 1.016955 1.162809 34 1 0 -1.866050 0.424911 1.931294 35 1 0 -0.168653 -2.153239 -1.713543 36 1 0 -1.808901 -2.729610 -1.354268 37 1 0 -0.410434 -3.513944 -0.602096 38 1 0 -1.071629 1.221650 -1.354630 39 1 0 -2.858956 0.047925 -2.539699 40 1 0 -6.011496 -1.459708 0.975905 41 1 0 -5.260933 -0.334056 -3.110928 42 1 0 -3.527356 2.339148 2.272987 43 1 0 3.111601 -1.428176 3.191967 44 1 0 -2.600817 4.569139 -1.130786 45 1 0 5.130686 -0.986758 2.274141 46 1 0 3.113070 -0.059290 -1.411740 47 1 0 7.262260 -0.258573 1.302454 48 1 0 5.263378 0.670598 -2.403145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467092 0.000000 3 F 8.795642 4.696762 0.000000 4 O 4.668678 4.290711 6.326103 0.000000 5 N 5.150052 3.658818 6.251256 2.947661 0.000000 6 N 2.575837 5.349181 8.763624 3.150611 4.808393 7 N 6.005732 4.800505 6.632012 2.794683 1.362712 8 N 7.240895 5.045341 6.479813 4.806794 2.198723 9 N 9.382827 12.884442 15.870388 9.588552 11.074689 10 C 3.910447 2.905840 5.696099 1.415992 2.498190 11 C 2.852244 3.109292 6.399736 2.406475 3.867133 12 C 3.738309 2.975337 6.413906 2.421492 1.458240 13 C 5.063433 2.381387 4.153325 2.433773 2.953174 14 C 3.920520 4.114184 6.420663 2.840575 5.065946 15 C 1.766821 4.163137 7.875764 3.049229 4.329746 16 C 5.268417 1.361474 3.602613 3.754127 3.518438 17 C 6.307859 3.628925 3.625464 2.763412 3.698841 18 C 2.552475 6.282708 10.030196 4.440322 5.679405 19 C 6.571379 2.342729 2.354335 4.889021 4.563263 20 C 7.449800 4.123737 2.364222 4.155837 4.703564 21 C 6.043009 3.873011 6.158279 4.221427 1.347106 22 C 1.723690 6.038713 10.203864 5.192315 5.925205 23 C 7.535997 3.601136 1.349389 5.014875 5.043463 24 C 3.997566 7.661584 11.193606 5.232316 6.617855 25 C 7.151703 5.445567 6.722125 4.040108 2.100177 26 C 4.722034 8.753447 12.499587 6.606492 7.755485 27 C 4.999876 8.092619 11.143843 4.946017 6.679590 28 C 6.099867 10.030423 13.609573 7.528951 8.765768 29 C 6.319482 9.457192 12.370063 6.116668 7.826068 30 C 6.793532 10.353698 13.557428 7.324205 8.803363 31 C 8.220669 11.745563 14.821134 8.549424 10.036303 32 H 2.777737 2.352395 6.100284 3.315942 4.138310 33 H 3.332300 3.893779 7.470778 2.615080 2.076893 34 H 3.489699 2.311489 6.361409 3.368920 2.064205 35 H 4.400865 4.973908 6.973195 2.556672 5.232113 36 H 4.787778 3.924904 5.489391 3.131848 5.223608 37 H 3.801687 4.620277 7.108994 3.868438 5.974327 38 H 5.271398 4.628841 6.431049 0.978276 2.451122 39 H 6.525141 4.507709 4.507133 2.344502 3.888503 40 H 6.966141 2.576667 2.617957 5.860527 5.264495 41 H 8.405727 5.207346 2.604942 4.775016 5.495733 42 H 5.954393 3.494617 6.161985 4.894939 2.135437 43 H 2.455617 6.850795 11.163037 6.239469 6.757524 44 H 8.082595 6.450719 7.237425 4.636929 3.141723 45 H 4.450245 8.726645 12.731860 7.104808 8.012815 46 H 4.935242 7.479093 10.227523 4.015894 6.020222 47 H 6.795678 10.885097 14.599505 8.568028 9.674094 48 H 7.142691 9.933825 12.492658 6.264796 8.119820 6 7 8 9 10 6 N 0.000000 7 N 5.084817 0.000000 8 N 6.963520 2.263537 0.000000 9 N 7.636915 10.658083 12.640073 0.000000 10 C 3.248410 3.008487 4.530484 10.421832 0.000000 11 C 2.507025 4.487023 5.983196 10.086288 1.572136 12 C 3.584448 2.447224 3.626245 10.444185 1.555498 13 C 4.699683 3.482512 4.464320 11.877940 1.542829 14 C 3.052982 5.430473 7.081197 10.156504 2.572805 15 C 1.300115 4.912947 6.527146 8.898734 2.577977 16 C 5.546769 4.374915 4.755843 12.973821 2.585603 17 C 5.537784 3.772684 4.786708 12.287775 2.561318 18 C 1.385310 6.004643 7.776231 6.882355 4.475301 19 C 6.882555 5.308017 5.320068 14.279386 3.880126 20 C 6.876040 4.808997 5.343953 13.648768 3.859280 21 C 6.061094 2.209946 1.328127 12.254635 3.627074 22 C 2.321702 6.520018 7.999691 7.790741 4.859420 23 C 7.432362 5.463166 5.571639 14.562501 4.346710 24 C 2.464802 6.699486 8.600633 5.408353 5.582389 25 C 6.395567 1.326955 1.359310 11.677562 4.161648 26 C 3.757672 7.887438 9.676883 4.843045 6.877132 27 C 2.846274 6.483425 8.563564 4.843578 5.640064 28 C 4.895916 8.735660 10.588831 3.518608 7.976964 29 C 4.234080 7.486546 9.577871 3.518620 6.934001 30 C 5.093266 8.562192 10.549312 2.595896 8.008353 31 C 6.490629 9.687954 11.677113 1.164606 9.326970 32 H 3.335776 5.006824 6.148653 10.971284 2.148883 33 H 2.952628 2.744035 4.172727 9.465707 2.167952 34 H 4.076906 3.319010 3.933318 11.135788 2.199494 35 H 2.836754 5.334826 7.223440 9.385651 2.853987 36 H 4.091056 5.574144 7.053476 11.127624 2.789922 37 H 3.280519 6.429482 8.038021 10.197152 3.519359 38 H 3.800503 1.938319 4.071497 9.742121 1.947738 39 H 5.320022 3.611830 5.007639 11.598819 2.726172 40 H 7.609482 6.141567 5.877260 15.112047 4.740943 41 H 7.621073 5.382767 5.927097 14.067657 4.728999 42 H 6.419109 3.239229 2.155149 12.872443 4.031290 43 H 3.364911 7.385828 8.750218 7.758054 5.880972 44 H 7.096428 2.105597 2.154356 11.822030 4.998593 45 H 4.118922 8.311397 9.946415 5.643151 7.171298 46 H 2.469188 5.735235 7.900076 5.659634 4.857796 47 H 5.860619 9.687738 11.464367 3.502490 8.956066 48 H 4.861995 7.610022 9.760188 3.502399 7.255450 11 12 13 14 15 11 C 0.000000 12 C 2.560409 0.000000 13 C 2.544313 2.545849 0.000000 14 C 1.539963 3.929773 3.096772 0.000000 15 C 1.512517 2.927608 3.900997 2.499040 0.000000 16 C 3.177808 3.118471 1.398541 3.846148 4.514291 17 C 3.593779 3.659620 1.400838 3.660974 4.952300 18 C 3.694773 4.477935 5.952385 4.304588 2.232311 19 C 4.461186 4.423965 2.458498 4.869118 5.854891 20 C 4.770541 4.826960 2.448113 4.717475 6.206373 21 C 4.942419 2.547036 3.665650 6.171699 5.469284 22 C 3.933891 4.634549 6.242319 4.769505 2.452283 23 C 5.096330 5.108981 2.803943 5.211400 6.560549 24 C 4.962946 5.590869 7.089214 5.365633 3.598178 25 C 5.683230 3.497116 4.299384 6.627665 6.175831 26 C 6.196087 6.739446 8.389798 6.638023 4.748282 27 C 5.248378 5.829574 7.103437 5.427151 4.139692 28 C 7.391236 7.863826 9.495726 7.720869 5.998729 29 C 6.613536 7.096579 8.375581 6.703225 5.527886 30 C 7.577595 8.026550 9.496416 7.755758 6.331678 31 C 8.954651 9.347775 10.797304 9.066123 7.744685 32 H 1.092818 2.830072 2.646361 2.153635 2.110604 33 H 2.799107 1.091772 3.481478 4.163932 2.583765 34 H 2.786996 1.088903 2.835402 4.263811 3.157067 35 H 2.177368 4.215315 3.567687 1.090841 2.765680 36 H 2.180761 4.268422 2.727431 1.092534 3.454090 37 H 2.170447 4.723409 4.038053 1.093200 2.721512 38 H 3.238134 2.424899 2.756183 3.807967 3.773253 39 H 3.786786 3.895563 2.135577 3.677765 4.986069 40 H 5.168823 5.105861 3.433579 5.641876 6.490674 41 H 5.654373 5.734290 3.432828 5.424782 7.065313 42 H 5.134167 2.885034 3.960211 6.447620 5.658898 43 H 4.967722 5.518759 7.245856 5.806029 3.511837 44 H 6.531662 4.480833 5.103316 7.346179 7.010834 45 H 6.381008 6.924701 8.658265 6.936005 4.878071 46 H 4.600119 5.224606 6.259073 4.679150 3.735193 47 H 8.328699 8.768717 10.479109 8.690792 6.893808 48 H 7.075735 7.518784 8.621227 7.037368 6.156925 16 17 18 19 20 16 C 0.000000 17 C 2.375973 0.000000 18 C 6.680989 6.872434 0.000000 19 C 1.387786 2.791012 8.043151 0.000000 20 C 2.762595 1.394850 8.208450 2.430622 0.000000 21 C 3.816803 4.342657 6.853362 4.583329 5.035266 22 C 6.702325 7.351764 1.374859 8.054492 8.616500 23 C 2.371134 2.391479 8.697669 1.389508 1.388734 24 C 7.956405 7.855217 1.474178 9.312219 9.226649 25 C 4.975405 4.416193 7.266374 5.663267 5.163499 26 C 9.173741 9.218566 2.516847 10.542566 10.585829 27 C 8.158125 7.638710 2.491701 9.467106 9.015547 28 C 10.371681 10.216785 3.789475 11.734201 11.598144 29 C 9.481327 8.810553 3.773701 10.774008 10.178027 30 C 10.517036 10.041099 4.286484 11.846806 11.420268 31 C 11.864310 11.261289 5.717757 13.180353 12.631649 32 H 2.756019 3.870618 4.321983 3.988169 4.840223 33 H 4.149130 4.516469 3.645630 5.485103 5.773690 34 H 2.897153 4.132358 4.825173 4.174002 5.126065 35 H 4.579036 3.872510 4.132135 5.601209 5.024067 36 H 3.383968 3.041399 5.372242 4.170476 3.884923 37 H 4.561470 4.663975 4.310197 5.527793 5.612199 38 H 4.046728 2.929302 4.969543 5.108033 4.253381 39 H 3.357245 1.083009 6.675032 3.873984 2.148660 40 H 2.155403 3.873959 8.688136 1.083010 3.416732 41 H 3.846357 2.168025 8.980442 3.405958 1.083845 42 H 3.734458 4.818600 7.134011 4.424610 5.386721 43 H 7.622603 8.392684 2.219436 8.962963 9.643475 44 H 5.868095 4.978793 7.965937 6.457101 5.638033 45 H 9.297662 9.609078 2.748614 10.667207 10.949234 46 H 7.398303 6.680953 2.682132 8.663814 8.047476 47 H 11.301778 11.246027 4.663009 12.672318 12.625573 48 H 9.818136 8.890663 4.640473 11.057913 10.226886 21 22 23 24 25 21 C 0.000000 22 C 6.938283 0.000000 23 C 5.118116 8.898322 0.000000 24 C 7.827002 2.543767 9.855452 0.000000 25 C 2.098553 7.714221 5.720540 7.934024 0.000000 26 C 8.890786 3.033574 11.160819 1.407422 9.070149 27 C 7.958148 3.786257 9.820155 1.406841 7.705203 28 C 9.915490 4.419531 12.269864 2.432206 9.878209 29 C 9.085449 4.970088 11.058602 2.432824 8.636215 30 C 10.009932 5.231668 12.230611 2.812458 9.686284 31 C 11.228941 6.639124 13.504432 4.243747 10.752424 32 H 4.989693 4.226614 4.860479 5.705669 6.083646 33 H 3.209271 3.870453 6.151421 4.663661 3.882171 34 H 2.656718 4.670091 5.114927 6.079959 4.152513 35 H 6.448618 4.892644 5.759150 4.943554 6.573885 36 H 6.206548 5.793536 4.355517 6.431624 6.653815 37 H 7.051470 4.626558 5.969113 5.382556 7.642058 38 H 3.692176 5.722773 5.157080 5.652144 3.159868 39 H 4.717599 7.344455 3.376015 7.489593 4.344472 40 H 5.095994 8.548256 2.165381 10.021107 6.410928 41 H 5.815312 9.490704 2.147335 9.903888 5.628817 42 H 1.080617 7.013211 5.192594 8.224651 3.157405 43 H 7.684453 1.079899 9.870088 2.950696 8.527551 44 H 3.143342 8.528155 6.326995 8.490324 1.081138 45 H 9.067329 2.736088 11.402401 2.167694 9.474445 46 H 7.339497 4.054350 8.918876 2.150878 6.978570 47 H 10.777228 5.077140 13.258455 3.414123 10.800559 48 H 9.389701 5.911165 11.211579 3.415088 8.709962 26 27 28 29 30 26 C 0.000000 27 C 2.419638 0.000000 28 C 1.387614 2.794704 0.000000 29 C 2.795453 1.388517 2.432487 0.000000 30 C 2.418579 2.417949 1.406837 1.405597 0.000000 31 C 3.726899 3.727090 2.459129 2.458810 1.431289 32 H 6.828515 6.164558 8.100034 7.546631 8.421111 33 H 5.760350 4.955430 6.858240 6.195275 7.052120 34 H 7.121313 6.523494 8.336031 7.830016 8.656089 35 H 6.276477 4.751237 7.224917 5.941113 7.087219 36 H 7.720980 6.419143 8.789089 7.664960 8.771238 37 H 6.533335 5.600050 7.641492 6.856728 7.789054 38 H 6.989227 5.289716 7.840919 6.365221 7.575073 39 H 8.883007 7.093709 9.773977 8.173518 9.464246 40 H 11.191927 10.285157 12.432321 11.619294 12.635367 41 H 11.288296 9.563899 12.229079 10.649876 11.944716 42 H 9.220402 8.518042 10.325885 9.701877 10.551611 43 H 2.923286 4.328446 4.261304 5.330249 5.308625 44 H 9.624075 8.109703 10.318413 8.916050 9.998704 45 H 1.084230 3.409074 2.131927 3.879574 3.393977 46 H 3.398596 1.083110 3.877772 2.146862 3.401811 47 H 2.148062 3.879019 1.084321 3.415207 2.162783 48 H 3.879916 2.149671 3.415298 1.084467 2.161400 31 32 33 34 35 31 C 0.000000 32 H 9.824222 0.000000 33 H 8.369452 3.254158 0.000000 34 H 10.016070 2.629247 1.777579 0.000000 35 H 8.332881 3.064311 4.285643 4.776280 0.000000 36 H 10.055860 2.499184 4.735414 4.555127 1.775302 37 H 9.103993 2.478478 4.862621 4.904228 1.773496 38 H 8.741088 4.049850 2.619652 3.473211 3.511988 39 H 10.615789 4.330858 4.561807 4.595406 3.572869 40 H 13.995591 4.512922 6.158065 4.652879 6.469384 41 H 13.094172 5.818664 6.629296 6.125787 5.585108 42 H 11.817156 4.953898 3.592836 2.557538 6.881486 43 H 6.645427 5.159618 4.718382 5.458959 5.945571 44 H 10.965661 7.016221 4.777666 5.204886 7.172545 45 H 4.589046 6.858864 5.964832 7.145954 6.733892 46 H 4.602810 5.602693 4.468091 6.016806 3.904538 47 H 2.682452 8.975342 7.745799 9.175436 8.240416 48 H 2.681869 8.075499 6.681648 8.347242 6.160890 36 37 38 39 40 36 H 0.000000 37 H 1.771060 0.000000 38 H 4.019456 4.840386 0.000000 39 H 3.197274 4.736716 2.444700 0.000000 40 H 4.970328 6.171051 6.084683 4.956908 0.000000 41 H 4.554235 6.319277 4.801570 2.498341 4.304956 42 H 6.465476 7.227724 4.520952 5.372003 4.720666 43 H 6.824466 5.581225 6.722539 8.407046 9.388442 44 H 7.344985 8.391276 3.687032 4.742683 7.240019 45 H 8.022516 6.735238 7.517563 9.384988 11.227526 46 H 5.599975 5.000524 4.376731 6.078559 9.535184 47 H 9.769860 8.549560 8.871576 10.830286 13.331990 48 H 7.916987 7.276422 6.444792 8.147311 11.961562 41 42 43 44 45 41 H 0.000000 42 H 6.256026 0.000000 43 H 10.536741 7.688499 0.000000 44 H 5.919333 4.173369 9.342682 0.000000 45 H 11.722232 9.274877 2.261406 10.111264 0.000000 46 H 8.549074 7.963981 4.802912 7.358655 4.303102 47 H 13.278328 11.140283 4.708099 11.247566 2.453168 48 H 10.595820 10.095904 6.351399 8.869221 4.964015 46 47 48 46 H 0.000000 47 H 4.962090 0.000000 48 H 2.477790 4.311654 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697252 0.0621604 0.0589172 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8375725524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000256 0.000761 0.000807 Rot= 1.000000 -0.000092 -0.000093 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3416 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2416 727. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44367494 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000108690 0.000028157 -0.000153149 2 9 0.000149172 -0.000153249 -0.000006104 3 9 0.000089540 0.000025143 0.000047950 4 8 -0.000002112 -0.000305063 0.000046793 5 7 -0.000250922 -0.000434975 0.000099342 6 7 0.000024675 -0.000125957 0.000152429 7 7 -0.000291379 0.000474256 0.000410305 8 7 0.000406065 -0.000292292 -0.000274410 9 7 -0.000217681 -0.000065726 0.000102840 10 6 0.000080277 0.000030944 0.000021922 11 6 -0.000009058 0.000065842 -0.000235200 12 6 0.000053798 0.000101359 0.000014758 13 6 0.000080493 0.000100526 -0.000204024 14 6 -0.000014144 0.000010117 -0.000020921 15 6 0.000139616 -0.000160660 0.000153476 16 6 0.000015843 -0.000034543 0.000049771 17 6 0.000096006 -0.000058882 0.000074465 18 6 -0.000090665 0.000170959 -0.000051273 19 6 0.000000030 0.000028475 -0.000046594 20 6 -0.000065641 -0.000056475 0.000071045 21 6 0.000280260 0.000101672 0.000193660 22 6 0.000105101 -0.000078708 0.000026253 23 6 -0.000096581 -0.000018365 -0.000111400 24 6 0.000099824 -0.000004335 -0.000041114 25 6 -0.000262422 0.000437403 -0.000390157 26 6 -0.000047509 0.000076690 -0.000176647 27 6 -0.000066634 -0.000048820 0.000062815 28 6 -0.000198316 -0.000003165 -0.000111066 29 6 0.000076947 -0.000065369 0.000244365 30 6 0.000005611 0.000007645 -0.000010764 31 6 0.000355196 0.000112178 -0.000157172 32 1 -0.000102546 -0.000111942 0.000168320 33 1 -0.000050987 0.000033471 -0.000029620 34 1 -0.000055897 -0.000020711 -0.000009454 35 1 -0.000049957 0.000044248 0.000129819 36 1 -0.000100286 0.000025855 -0.000027203 37 1 -0.000009531 -0.000037302 0.000010250 38 1 -0.000013665 0.000165582 -0.000122205 39 1 0.000098988 0.000053896 0.000041791 40 1 0.000001065 0.000003152 -0.000015298 41 1 -0.000008218 0.000000760 0.000026639 42 1 -0.000050661 -0.000052801 0.000042253 43 1 0.000022751 -0.000012741 -0.000032005 44 1 -0.000012262 0.000057496 -0.000026586 45 1 -0.000023352 -0.000027857 0.000077110 46 1 -0.000070095 -0.000020794 0.000029440 47 1 0.000049822 0.000021841 -0.000036905 48 1 0.000038134 0.000013065 -0.000008539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474256 RMS 0.000138262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522913 RMS 0.000121594 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-05 DEPred=-4.26D-05 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.24D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00291 0.00613 0.00716 0.00833 Eigenvalues --- 0.00953 0.01096 0.01154 0.01437 0.01571 Eigenvalues --- 0.01604 0.01646 0.01655 0.01702 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02105 0.02114 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02256 0.02350 0.02426 Eigenvalues --- 0.02473 0.02500 0.02886 0.03727 0.04744 Eigenvalues --- 0.04841 0.05084 0.05484 0.05496 0.05602 Eigenvalues --- 0.05803 0.06645 0.07195 0.09318 0.12814 Eigenvalues --- 0.14573 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16113 0.16898 Eigenvalues --- 0.17135 0.18441 0.19112 0.21846 0.22255 Eigenvalues --- 0.22360 0.22671 0.23007 0.23413 0.23630 Eigenvalues --- 0.23956 0.24123 0.24610 0.24733 0.24870 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25037 Eigenvalues --- 0.25496 0.26800 0.27112 0.27898 0.28535 Eigenvalues --- 0.29286 0.31041 0.31804 0.32942 0.34362 Eigenvalues --- 0.34421 0.34523 0.34630 0.34869 0.35059 Eigenvalues --- 0.35218 0.35362 0.35416 0.35438 0.35523 Eigenvalues --- 0.35550 0.35604 0.35640 0.35866 0.35961 Eigenvalues --- 0.36017 0.38788 0.40417 0.41091 0.41752 Eigenvalues --- 0.42087 0.42418 0.43093 0.44260 0.44740 Eigenvalues --- 0.45800 0.46091 0.46458 0.46679 0.46967 Eigenvalues --- 0.47089 0.47532 0.47587 0.48165 0.50705 Eigenvalues --- 0.51225 0.52260 0.53544 0.54286 0.57935 Eigenvalues --- 0.60360 0.64361 1.25151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.48536262D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51323 0.28625 0.14647 0.06566 -0.01162 Iteration 1 RMS(Cart)= 0.01441936 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00006828 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33881 -0.00013 0.00035 -0.00088 -0.00053 3.33828 R2 3.25730 0.00013 0.00001 0.00037 0.00039 3.25769 R3 2.57281 0.00006 0.00004 0.00007 0.00011 2.57293 R4 2.54998 -0.00010 -0.00012 -0.00002 -0.00014 2.54984 R5 2.67584 0.00001 0.00018 -0.00038 -0.00019 2.67564 R6 1.84867 0.00017 0.00001 0.00012 0.00014 1.84881 R7 2.57515 0.00033 0.00055 -0.00054 0.00001 2.57516 R8 2.75567 0.00033 -0.00004 0.00053 0.00049 2.75617 R9 2.54566 -0.00013 -0.00019 0.00017 -0.00001 2.54565 R10 2.45686 -0.00011 0.00001 -0.00022 -0.00021 2.45665 R11 2.61786 -0.00013 0.00046 -0.00106 -0.00059 2.61726 R12 2.50758 0.00002 -0.00017 0.00034 0.00017 2.50775 R13 2.50980 0.00016 0.00045 -0.00069 -0.00024 2.50955 R14 2.56872 -0.00027 0.00026 -0.00082 -0.00057 2.56816 R15 2.20079 -0.00025 0.00009 -0.00032 -0.00024 2.20055 R16 2.97091 0.00012 0.00127 -0.00185 -0.00058 2.97033 R17 2.93947 0.00025 0.00060 -0.00058 0.00002 2.93949 R18 2.91552 -0.00031 0.00029 -0.00142 -0.00113 2.91439 R19 2.91011 -0.00011 0.00023 -0.00073 -0.00049 2.90962 R20 2.85824 0.00010 0.00031 -0.00032 -0.00002 2.85823 R21 2.06513 0.00022 -0.00026 0.00084 0.00058 2.06571 R22 2.06315 -0.00005 -0.00011 0.00011 -0.00001 2.06314 R23 2.05773 0.00002 -0.00019 0.00053 0.00034 2.05807 R24 2.64286 -0.00008 -0.00000 -0.00021 -0.00022 2.64264 R25 2.64720 -0.00020 0.00029 -0.00086 -0.00057 2.64663 R26 2.06139 -0.00011 -0.00007 -0.00013 -0.00020 2.06119 R27 2.06459 0.00010 -0.00002 0.00028 0.00026 2.06485 R28 2.06585 0.00003 -0.00008 0.00022 0.00014 2.06599 R29 2.62254 0.00001 -0.00013 0.00024 0.00011 2.62265 R30 2.63588 0.00007 -0.00011 0.00030 0.00019 2.63607 R31 2.04659 0.00005 -0.00003 0.00015 0.00012 2.04671 R32 2.59811 0.00000 -0.00022 0.00039 0.00017 2.59828 R33 2.78579 0.00000 0.00016 -0.00028 -0.00012 2.78568 R34 2.62579 0.00002 0.00016 -0.00023 -0.00007 2.62572 R35 2.04659 -0.00001 0.00005 -0.00013 -0.00007 2.04652 R36 2.62433 -0.00004 0.00013 -0.00026 -0.00013 2.62420 R37 2.04817 -0.00002 0.00009 -0.00021 -0.00012 2.04805 R38 2.04207 0.00007 0.00001 0.00013 0.00015 2.04222 R39 2.04071 -0.00001 0.00009 -0.00018 -0.00009 2.04062 R40 2.65964 -0.00013 0.00012 -0.00048 -0.00035 2.65929 R41 2.65855 -0.00016 0.00056 -0.00128 -0.00072 2.65783 R42 2.04305 0.00006 0.00013 -0.00009 0.00004 2.04309 R43 2.62221 0.00000 -0.00018 0.00032 0.00014 2.62235 R44 2.04890 0.00008 -0.00005 0.00028 0.00023 2.04913 R45 2.62392 0.00008 -0.00027 0.00062 0.00035 2.62427 R46 2.04678 0.00004 -0.00019 0.00043 0.00024 2.04702 R47 2.65854 -0.00012 0.00034 -0.00083 -0.00049 2.65805 R48 2.04907 0.00002 0.00002 0.00002 0.00004 2.04911 R49 2.65619 -0.00010 0.00017 -0.00049 -0.00032 2.65587 R50 2.04935 0.00001 0.00008 -0.00011 -0.00003 2.04932 R51 2.70474 0.00015 -0.00029 0.00083 0.00054 2.70528 A1 1.55781 0.00001 0.00031 -0.00049 -0.00018 1.55764 A2 1.87567 0.00019 0.00069 -0.00056 0.00014 1.87581 A3 2.09972 0.00052 0.00025 0.00066 0.00091 2.10062 A4 1.90728 -0.00038 -0.00018 -0.00060 -0.00078 1.90650 A5 2.27587 -0.00014 -0.00006 0.00001 -0.00005 2.27583 A6 1.96210 0.00012 0.00026 -0.00011 0.00015 1.96226 A7 1.79185 0.00048 0.00133 -0.00088 0.00045 1.79230 A8 1.79202 0.00040 0.00172 -0.00177 -0.00006 1.79197 A9 1.87050 0.00004 0.00094 -0.00124 -0.00030 1.87021 A10 1.90357 -0.00000 0.00049 0.00019 0.00068 1.90425 A11 1.93048 0.00002 -0.00064 0.00061 -0.00004 1.93045 A12 1.91806 0.00023 0.00011 0.00131 0.00142 1.91948 A13 1.91163 -0.00034 -0.00069 -0.00094 -0.00162 1.91001 A14 1.92871 0.00006 -0.00018 0.00005 -0.00013 1.92858 A15 1.94640 -0.00025 0.00026 -0.00164 -0.00137 1.94503 A16 1.97872 0.00026 0.00100 -0.00040 0.00060 1.97932 A17 1.85148 0.00001 -0.00050 0.00103 0.00053 1.85201 A18 1.91820 0.00002 0.00033 -0.00035 -0.00002 1.91818 A19 1.89507 0.00003 -0.00078 0.00075 -0.00003 1.89504 A20 1.86945 -0.00007 -0.00047 0.00083 0.00036 1.86982 A21 1.95369 0.00052 0.00044 0.00075 0.00119 1.95489 A22 1.88862 -0.00010 -0.00039 0.00070 0.00031 1.88894 A23 1.87418 -0.00025 -0.00003 -0.00072 -0.00074 1.87344 A24 1.89702 -0.00013 0.00029 -0.00069 -0.00040 1.89663 A25 1.94317 -0.00015 -0.00016 -0.00046 -0.00062 1.94254 A26 1.90598 0.00009 -0.00018 0.00046 0.00028 1.90626 A27 2.14641 -0.00014 0.00018 -0.00097 -0.00078 2.14563 A28 2.10954 0.00001 -0.00010 0.00039 0.00030 2.10983 A29 2.02723 0.00013 -0.00009 0.00056 0.00048 2.02771 A30 1.92952 -0.00014 0.00023 -0.00121 -0.00098 1.92853 A31 1.93246 -0.00004 -0.00002 -0.00020 -0.00022 1.93224 A32 1.91756 0.00004 -0.00010 0.00049 0.00039 1.91795 A33 1.89892 0.00007 0.00001 0.00014 0.00015 1.89906 A34 1.89523 0.00006 0.00005 0.00028 0.00033 1.89556 A35 1.88927 0.00002 -0.00017 0.00054 0.00037 1.88963 A36 1.97883 -0.00003 -0.00046 0.00067 0.00021 1.97904 A37 2.10601 0.00012 0.00010 0.00025 0.00035 2.10636 A38 2.19769 -0.00009 0.00031 -0.00082 -0.00051 2.19718 A39 2.08152 -0.00010 0.00006 -0.00050 -0.00045 2.08108 A40 2.04003 0.00016 -0.00015 0.00086 0.00071 2.04074 A41 2.16163 -0.00007 0.00009 -0.00036 -0.00027 2.16136 A42 2.13366 -0.00006 0.00006 -0.00037 -0.00032 2.13334 A43 2.05984 -0.00007 -0.00004 -0.00029 -0.00033 2.05951 A44 2.08966 0.00013 -0.00001 0.00066 0.00065 2.09031 A45 1.99878 -0.00003 0.00001 -0.00013 -0.00012 1.99866 A46 2.07773 -0.00008 0.00064 -0.00142 -0.00079 2.07694 A47 2.20666 0.00011 -0.00064 0.00156 0.00091 2.20757 A48 2.04632 -0.00000 -0.00002 0.00005 0.00003 2.04635 A49 2.11135 0.00001 0.00001 0.00004 0.00005 2.11140 A50 2.12552 -0.00001 0.00001 -0.00009 -0.00008 2.12544 A51 2.06716 0.00001 -0.00006 0.00020 0.00014 2.06730 A52 2.12065 0.00001 0.00006 -0.00005 0.00002 2.12066 A53 2.09538 -0.00002 -0.00001 -0.00015 -0.00016 2.09523 A54 1.92938 -0.00001 -0.00096 0.00154 0.00058 1.92996 A55 2.14348 -0.00000 0.00010 -0.00012 -0.00002 2.14346 A56 2.21029 0.00001 0.00086 -0.00139 -0.00054 2.20975 A57 1.92722 -0.00007 -0.00012 0.00005 -0.00007 1.92715 A58 2.10415 0.00007 0.00018 -0.00006 0.00012 2.10427 A59 2.25181 0.00000 -0.00006 0.00001 -0.00006 2.25175 A60 2.06882 -0.00002 0.00006 -0.00017 -0.00011 2.06871 A61 2.08400 0.00004 -0.00008 0.00026 0.00018 2.08418 A62 2.13037 -0.00002 0.00002 -0.00009 -0.00007 2.13029 A63 2.12406 0.00010 -0.00074 0.00167 0.00093 2.12499 A64 2.08946 -0.00008 0.00051 -0.00119 -0.00067 2.08878 A65 2.06966 -0.00003 0.00023 -0.00048 -0.00026 2.06941 A66 2.00422 -0.00050 -0.00191 0.00171 -0.00020 2.00402 A67 2.12250 0.00027 0.00081 -0.00050 0.00031 2.12281 A68 2.15647 0.00023 0.00110 -0.00122 -0.00012 2.15634 A69 2.11114 0.00002 -0.00014 0.00030 0.00016 2.11130 A70 2.10066 -0.00003 0.00011 -0.00035 -0.00024 2.10042 A71 2.07137 0.00001 0.00003 0.00005 0.00008 2.07145 A72 2.11163 -0.00004 0.00000 -0.00016 -0.00016 2.11147 A73 2.07562 -0.00005 0.00028 -0.00081 -0.00054 2.07509 A74 2.09593 0.00009 -0.00028 0.00097 0.00070 2.09663 A75 2.09224 0.00008 -0.00023 0.00068 0.00046 2.09270 A76 2.09759 0.00002 -0.00020 0.00056 0.00036 2.09795 A77 2.09335 -0.00010 0.00043 -0.00125 -0.00082 2.09253 A78 2.09176 0.00011 -0.00039 0.00111 0.00073 2.09249 A79 2.09871 -0.00002 0.00000 0.00000 0.00001 2.09871 A80 2.09271 -0.00010 0.00038 -0.00111 -0.00073 2.09198 A81 2.08992 -0.00015 0.00052 -0.00145 -0.00093 2.08899 A82 2.09610 0.00006 -0.00024 0.00061 0.00037 2.09648 A83 2.09716 0.00009 -0.00028 0.00084 0.00055 2.09772 A84 3.14158 -0.00001 -0.00003 0.00004 0.00000 3.14158 A85 3.14126 -0.00001 -0.00002 -0.00064 -0.00066 3.14061 D1 0.00669 0.00000 -0.00001 -0.00028 -0.00029 0.00640 D2 3.11179 -0.00000 -0.00129 0.00243 0.00114 3.11293 D3 -0.00448 0.00003 0.00052 0.00035 0.00086 -0.00362 D4 3.13213 0.00001 0.00026 0.00000 0.00027 3.13239 D5 -2.79135 -0.00025 -0.00101 -0.00225 -0.00327 -2.79462 D6 -0.71570 0.00004 -0.00008 -0.00129 -0.00137 -0.71707 D7 1.40895 0.00013 -0.00039 -0.00072 -0.00110 1.40785 D8 3.11777 -0.00005 -0.00041 -0.00056 -0.00097 3.11680 D9 0.00052 -0.00012 -0.00100 -0.00318 -0.00418 -0.00366 D10 -0.99394 -0.00006 -0.00331 0.00447 0.00116 -0.99278 D11 1.09608 0.00004 -0.00293 0.00454 0.00160 1.09769 D12 -3.13172 -0.00003 -0.00337 0.00506 0.00170 -3.13002 D13 2.11749 0.00003 -0.00258 0.00771 0.00513 2.12262 D14 -2.07567 0.00013 -0.00220 0.00777 0.00557 -2.07010 D15 -0.02029 0.00005 -0.00263 0.00830 0.00567 -0.01462 D16 -0.00542 0.00011 0.00088 0.00309 0.00397 -0.00145 D17 -3.13772 0.00003 0.00091 -0.00004 0.00086 -3.13685 D18 -3.11942 0.00002 0.00020 0.00011 0.00032 -3.11911 D19 0.03147 -0.00006 0.00023 -0.00302 -0.00279 0.02868 D20 -0.00691 -0.00003 -0.00050 0.00013 -0.00037 -0.00728 D21 -3.10974 -0.00003 0.00087 -0.00278 -0.00192 -3.11166 D22 0.00341 0.00005 0.00094 0.00014 0.00108 0.00449 D23 -3.13368 0.00002 0.00037 -0.00019 0.00018 -3.13350 D24 0.00457 0.00009 0.00083 0.00235 0.00319 0.00776 D25 -3.14059 0.00003 0.00041 0.00034 0.00075 -3.13984 D26 0.00762 -0.00004 -0.00034 -0.00153 -0.00187 0.00575 D27 3.13948 0.00004 -0.00037 0.00175 0.00139 3.14086 D28 -0.00772 -0.00003 -0.00033 -0.00059 -0.00092 -0.00864 D29 3.13752 0.00003 0.00010 0.00147 0.00157 3.13909 D30 -0.92195 0.00002 -0.00680 -0.00223 -0.00903 -0.93098 D31 1.25426 0.00004 -0.00537 -0.00432 -0.00969 1.24457 D32 -2.98218 0.00011 -0.00571 -0.00287 -0.00858 -2.99076 D33 -2.98823 -0.00013 -0.00800 -0.00246 -0.01046 -2.99869 D34 -0.81202 -0.00010 -0.00657 -0.00455 -0.01112 -0.82313 D35 1.23473 -0.00004 -0.00691 -0.00310 -0.01001 1.22472 D36 1.17301 -0.00013 -0.00740 -0.00276 -0.01016 1.16285 D37 -2.93397 -0.00011 -0.00597 -0.00485 -0.01082 -2.94479 D38 -0.88722 -0.00005 -0.00632 -0.00340 -0.00971 -0.89693 D39 1.14352 0.00009 0.00324 0.00184 0.00507 1.14860 D40 -0.94157 -0.00003 0.00325 0.00096 0.00421 -0.93736 D41 -3.04169 0.00003 0.00339 0.00112 0.00451 -3.03718 D42 -3.09391 0.00027 0.00473 0.00121 0.00594 -3.08797 D43 1.10418 0.00015 0.00474 0.00032 0.00507 1.10925 D44 -0.99594 0.00020 0.00488 0.00049 0.00537 -0.99057 D45 -0.98220 0.00003 0.00383 0.00093 0.00475 -0.97745 D46 -3.06729 -0.00009 0.00384 0.00005 0.00389 -3.06341 D47 1.11577 -0.00003 0.00398 0.00021 0.00419 1.11996 D48 -3.09433 -0.00023 -0.00735 -0.00208 -0.00944 -3.10377 D49 0.05063 -0.00016 -0.00784 0.00093 -0.00691 0.04371 D50 1.13097 -0.00007 -0.00770 -0.00036 -0.00806 1.12292 D51 -2.00725 -0.00001 -0.00819 0.00266 -0.00553 -2.01279 D52 -0.98455 -0.00018 -0.00728 -0.00141 -0.00869 -0.99324 D53 2.16040 -0.00011 -0.00777 0.00160 -0.00616 2.15424 D54 1.12610 0.00009 0.00264 -0.00114 0.00150 1.12760 D55 -0.97967 0.00012 0.00249 -0.00039 0.00211 -0.97756 D56 -3.06560 0.00010 0.00278 -0.00125 0.00154 -3.06407 D57 -1.08360 -0.00008 0.00089 0.00087 0.00175 -1.08184 D58 3.09382 -0.00005 0.00074 0.00162 0.00236 3.09618 D59 1.00789 -0.00007 0.00103 0.00076 0.00179 1.00968 D60 -3.12323 -0.00002 0.00172 -0.00037 0.00134 -3.12189 D61 1.05419 0.00001 0.00157 0.00038 0.00195 1.05614 D62 -1.03175 -0.00001 0.00186 -0.00048 0.00138 -1.03037 D63 1.96236 0.00009 0.00132 -0.00097 0.00034 1.96271 D64 -1.22060 0.00009 -0.00016 0.00215 0.00199 -1.21861 D65 -2.12945 -0.00003 0.00268 -0.00372 -0.00104 -2.13049 D66 0.97077 -0.00003 0.00121 -0.00060 0.00060 0.97138 D67 -0.07385 -0.00003 0.00167 -0.00254 -0.00087 -0.07473 D68 3.02637 -0.00003 0.00019 0.00058 0.00077 3.02714 D69 -0.00085 -0.00007 -0.00041 0.00047 0.00006 -0.00079 D70 3.14099 0.00002 -0.00018 0.00116 0.00097 -3.14122 D71 3.13752 -0.00014 0.00005 -0.00241 -0.00236 3.13517 D72 -0.00382 -0.00004 0.00028 -0.00172 -0.00144 -0.00526 D73 -3.14117 -0.00002 0.00013 -0.00114 -0.00101 3.14100 D74 0.00800 -0.00005 -0.00045 -0.00059 -0.00105 0.00695 D75 0.00357 0.00004 -0.00033 0.00168 0.00135 0.00492 D76 -3.13045 0.00001 -0.00091 0.00223 0.00132 -3.12913 D77 -3.13994 0.00011 0.00019 0.00126 0.00146 -3.13849 D78 0.00219 0.00008 0.00021 0.00080 0.00101 0.00320 D79 0.00140 0.00001 -0.00003 0.00059 0.00056 0.00197 D80 -3.13965 -0.00001 -0.00001 0.00013 0.00012 -3.13953 D81 -0.00100 -0.00002 0.00013 -0.00055 -0.00042 -0.00141 D82 -3.14095 -0.00002 -0.00008 -0.00041 -0.00048 -3.14143 D83 3.13290 0.00002 0.00072 -0.00111 -0.00039 3.13251 D84 -0.00706 0.00001 0.00052 -0.00096 -0.00045 -0.00751 D85 0.00173 -0.00005 -0.00092 -0.00036 -0.00128 0.00045 D86 -3.13434 -0.00003 -0.00064 0.00003 -0.00061 -3.13495 D87 3.13843 -0.00001 -0.00030 -0.00001 -0.00031 3.13812 D88 0.00236 0.00000 -0.00002 0.00038 0.00035 0.00271 D89 -3.05168 -0.00001 0.00103 -0.00283 -0.00179 -3.05348 D90 0.09019 -0.00001 0.00122 -0.00291 -0.00170 0.08849 D91 0.09500 -0.00005 0.00039 -0.00319 -0.00280 0.09220 D92 -3.04631 -0.00004 0.00058 -0.00328 -0.00270 -3.04901 D93 -3.14158 0.00000 0.00021 -0.00019 0.00002 -3.14156 D94 0.00146 0.00002 -0.00019 0.00067 0.00048 0.00194 D95 -0.00054 0.00003 0.00019 0.00028 0.00047 -0.00007 D96 -3.14068 0.00004 -0.00021 0.00113 0.00093 -3.13975 D97 3.14141 -0.00000 -0.00026 0.00018 -0.00009 3.14132 D98 -0.00165 -0.00002 0.00014 -0.00069 -0.00055 -0.00220 D99 -0.00180 0.00000 -0.00006 0.00004 -0.00002 -0.00182 D100 3.13833 -0.00001 0.00035 -0.00083 -0.00048 3.13784 D101 -3.13698 0.00000 0.00012 -0.00008 0.00004 -3.13694 D102 0.01113 -0.00000 0.00001 0.00003 0.00005 0.01117 D103 0.00433 -0.00000 -0.00006 0.00001 -0.00005 0.00428 D104 -3.13075 -0.00001 -0.00017 0.00012 -0.00005 -3.13080 D105 3.13804 -0.00000 -0.00009 -0.00001 -0.00010 3.13794 D106 -0.00152 -0.00000 -0.00002 -0.00011 -0.00014 -0.00165 D107 -0.00328 0.00000 0.00009 -0.00009 -0.00000 -0.00329 D108 3.14035 0.00000 0.00015 -0.00020 -0.00004 3.14031 D109 -0.00249 0.00000 -0.00000 0.00007 0.00007 -0.00242 D110 -3.14074 -0.00000 -0.00007 0.00009 0.00002 -3.14072 D111 3.13270 0.00000 0.00011 -0.00004 0.00006 3.13276 D112 -0.00555 0.00000 0.00004 -0.00002 0.00002 -0.00553 D113 0.00040 0.00000 -0.00005 0.00010 0.00004 0.00045 D114 -3.13995 0.00000 0.00007 -0.00013 -0.00005 -3.14000 D115 3.13993 -0.00000 -0.00012 0.00020 0.00008 3.14002 D116 -0.00042 -0.00000 0.00001 -0.00002 -0.00001 -0.00043 D117 -0.00048 0.00000 0.00004 -0.00007 -0.00003 -0.00051 D118 -3.14089 -0.00000 -0.00013 0.00014 0.00001 -3.14088 D119 3.13778 0.00000 0.00011 -0.00008 0.00002 3.13780 D120 -0.00263 0.00000 -0.00007 0.00012 0.00006 -0.00258 D121 0.00151 -0.00000 -0.00001 -0.00002 -0.00003 0.00148 D122 -3.14126 0.00000 0.00016 -0.00022 -0.00006 -3.14132 D123 -3.14132 -0.00000 -0.00014 0.00021 0.00007 -3.14125 D124 -0.00091 0.00000 0.00003 0.00000 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000523 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.056294 0.000006 NO RMS Displacement 0.014420 0.000004 NO Predicted change in Energy=-1.239506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766020 -1.771729 2.581907 2 9 0 -3.581537 -1.132237 1.744928 3 9 0 -7.043273 -1.132652 -1.429981 4 8 0 -0.876770 0.268613 -1.274766 5 7 0 -2.121212 2.067396 0.708473 6 7 0 1.550684 -1.022010 0.246030 7 7 0 -1.790909 2.772376 -0.409963 8 7 0 -3.455293 3.815550 0.714203 9 7 0 8.660240 1.005504 -1.664770 10 6 0 -1.571783 -0.218035 -0.141243 11 6 0 -0.894017 -1.575040 0.270842 12 6 0 -1.443348 0.813192 1.016203 13 6 0 -3.055486 -0.467579 -0.480110 14 6 0 -0.821049 -2.551402 -0.917467 15 6 0 0.479871 -1.400211 0.878747 16 6 0 -3.987474 -0.908279 0.464759 17 6 0 -3.540251 -0.265303 -1.778411 18 6 0 2.666197 -0.991653 1.066349 19 6 0 -5.326123 -1.139131 0.180439 20 6 0 -4.876098 -0.482921 -2.116103 21 6 0 -3.112791 2.706296 1.359050 22 6 0 2.427930 -1.366904 2.367467 23 6 0 -5.746813 -0.916326 -1.124938 24 6 0 3.959995 -0.571948 0.498060 25 6 0 -2.623247 3.804749 -0.360271 26 6 0 5.149068 -0.619314 1.249177 27 6 0 4.020611 -0.109553 -0.828835 28 6 0 6.357424 -0.214984 0.699564 29 6 0 5.224217 0.296601 -1.389964 30 6 0 6.404108 0.247648 -0.627934 31 6 0 7.648315 0.665089 -1.199859 32 1 0 -1.534048 -2.011978 1.041796 33 1 0 -0.385046 1.027593 1.177405 34 1 0 -1.875770 0.428360 1.938712 35 1 0 -0.172205 -2.154017 -1.698999 36 1 0 -1.814789 -2.723049 -1.338113 37 1 0 -0.418890 -3.512215 -0.585272 38 1 0 -1.061940 1.226784 -1.343928 39 1 0 -2.840843 0.064721 -2.536672 40 1 0 -6.008739 -1.478768 0.949538 41 1 0 -5.238604 -0.322759 -3.124826 42 1 0 -3.540827 2.338292 2.280603 43 1 0 3.118019 -1.422506 3.196180 44 1 0 -2.621188 4.571871 -1.122126 45 1 0 5.137175 -0.980326 2.271601 46 1 0 3.108655 -0.072043 -1.412215 47 1 0 7.266358 -0.257454 1.289336 48 1 0 5.257075 0.652506 -2.413823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473336 0.000000 3 F 8.802767 4.697197 0.000000 4 O 4.662154 4.289137 6.325614 0.000000 5 N 5.156039 3.666665 6.248197 2.952540 0.000000 6 N 2.575674 5.347760 8.756560 3.141824 4.820902 7 N 6.011494 4.805820 6.623973 2.802207 1.362717 8 N 7.247447 5.055583 6.477332 4.815137 2.199056 9 N 9.384349 12.886314 15.850147 9.573384 11.090519 10 C 3.910861 2.903879 5.695135 1.415890 2.499416 11 C 2.852268 3.097058 6.395455 2.405879 3.868445 12 C 3.743602 2.981205 6.413211 2.422007 1.458500 13 C 5.067609 2.381028 4.152954 2.433158 2.951558 14 C 3.920752 4.089336 6.402468 2.843105 5.066299 15 C 1.766539 4.161384 7.873976 3.043528 4.338079 16 C 5.274805 1.361534 3.602539 3.753332 3.520933 17 C 6.310758 3.628663 3.625584 2.762763 3.693203 18 C 2.552667 6.286049 10.026233 4.429639 5.692551 19 C 6.578863 2.343343 2.354166 4.888365 4.564218 20 C 7.454249 4.123719 2.364225 4.155392 4.698057 21 C 6.049236 3.886252 6.161567 4.228366 1.347098 22 C 1.723895 6.046182 10.206820 5.182839 5.936445 23 C 7.542506 3.601551 1.349317 5.014364 5.040731 24 C 3.997921 7.664419 11.184974 5.219555 6.632608 25 C 7.158257 5.451973 6.712587 4.048548 2.100630 26 C 4.723911 8.759698 12.493781 6.593134 7.769668 27 C 4.998836 8.090908 11.127338 4.932160 6.695104 28 C 6.101678 10.035790 13.599844 7.514347 8.780468 29 C 6.318962 9.455709 12.350534 6.102139 7.841842 30 C 6.794778 10.356045 13.541808 7.309584 8.819215 31 C 8.222276 11.747839 14.802959 8.534628 10.052456 32 H 2.778484 2.336782 6.102004 3.316560 4.134871 33 H 3.336732 3.899295 7.469746 2.613615 2.077344 34 H 3.497592 2.320055 6.363013 3.368970 2.064017 35 H 4.399156 4.952597 6.951771 2.558421 5.235921 36 H 4.788751 3.893228 5.465789 3.135910 5.218311 37 H 3.803199 4.593089 7.089309 3.870363 5.975260 38 H 5.267324 4.631887 6.430450 0.978347 2.457852 39 H 6.525478 4.507043 4.507648 2.343408 3.880662 40 H 6.974798 2.577603 2.617664 5.859861 5.267471 41 H 8.409627 5.207267 2.604853 4.774729 5.488638 42 H 5.960872 3.511862 6.171144 4.901165 2.135482 43 H 2.455848 6.861082 11.168583 6.229573 6.768873 44 H 8.089147 6.455936 7.224347 4.645894 3.142207 45 H 4.453045 8.735926 12.731388 7.092538 8.025968 46 H 4.932533 7.473301 10.207195 4.002317 6.035397 47 H 6.798394 10.892641 14.591990 8.553472 9.688591 48 H 7.141695 9.929833 12.468091 6.250510 8.135709 6 7 8 9 10 6 N 0.000000 7 N 5.098425 0.000000 8 N 6.977175 2.263214 0.000000 9 N 7.635952 10.673467 12.662623 0.000000 10 C 3.247485 3.010446 4.533123 10.416933 0.000000 11 C 2.506596 4.490873 5.984578 10.084128 1.571828 12 C 3.595186 2.448091 3.626745 10.455004 1.555509 13 C 4.695899 3.478705 4.464463 11.867250 1.542231 14 C 3.052520 5.435145 7.080937 10.154057 2.571133 15 C 1.300003 4.922164 6.535806 8.898055 2.578218 16 C 5.543642 4.374616 4.760252 12.967735 2.584422 17 C 5.530695 3.763024 4.782647 12.267023 2.560746 18 C 1.384996 6.017741 7.791396 6.883038 4.474063 19 C 6.878117 5.305300 5.322948 14.269640 3.879042 20 C 6.868320 4.798570 5.339117 13.625402 3.858592 21 C 6.073473 2.209332 1.327998 12.273567 3.630055 22 C 2.321424 6.530418 8.012704 7.792878 4.859140 23 C 7.425913 5.455905 5.569933 14.544691 4.345818 24 C 2.463911 6.714306 8.618780 5.409112 5.579833 25 C 6.409906 1.327045 1.359011 11.698486 4.163693 26 C 3.757238 7.900606 9.694805 4.843496 6.874892 27 C 2.844021 6.500364 8.583505 4.844409 5.635551 28 C 4.895073 8.749326 10.608244 3.518897 7.973663 29 C 4.232028 7.503456 9.599189 3.519135 6.928909 30 C 5.092305 8.577882 10.570670 2.596056 8.004285 31 C 6.489839 9.703790 11.699537 1.164482 9.322596 32 H 3.335993 5.006359 6.144802 10.970607 2.149242 33 H 2.969070 2.745989 4.172970 9.481332 2.167664 34 H 4.087705 3.319320 3.932858 11.150143 2.199193 35 H 2.834242 5.343329 7.227582 9.380610 2.851920 36 H 4.090165 5.573305 7.046739 11.123626 2.786870 37 H 3.281982 6.435003 8.037694 10.198319 3.518231 38 H 3.796162 1.947445 4.082372 9.729989 1.947792 39 H 5.311302 3.599534 5.001445 11.572389 2.725535 40 H 7.605815 6.140893 5.882624 15.105799 4.739812 41 H 7.612230 5.370004 5.919793 14.038302 4.728457 42 H 6.430754 3.238795 2.154812 12.892181 4.034511 43 H 3.364568 7.395869 8.763896 7.761462 5.880765 44 H 7.111109 2.105877 2.154033 11.844158 5.000658 45 H 4.119174 8.322975 9.962752 5.643627 7.170288 46 H 2.465661 5.753342 7.919624 5.660830 4.852132 47 H 5.860201 9.700596 11.483638 3.502102 8.953259 48 H 4.859646 7.627803 9.782370 3.502459 7.249536 11 12 13 14 15 11 C 0.000000 12 C 2.561442 0.000000 13 C 2.542114 2.545254 0.000000 14 C 1.539702 3.930245 3.086471 0.000000 15 C 1.512509 2.935442 3.900646 2.498802 0.000000 16 C 3.170434 3.120918 1.398427 3.825787 4.513375 17 C 3.594079 3.656504 1.400535 3.655343 4.950746 18 C 3.694360 4.488691 5.950112 4.304558 2.232070 19 C 4.454408 4.425608 2.458272 4.847226 5.853663 20 C 4.769403 4.824419 2.447721 4.707310 6.204591 21 C 4.943379 2.547239 3.668689 6.170737 5.477346 22 C 3.933763 4.643870 6.243823 4.769664 2.452006 23 C 5.092321 5.108378 2.803644 5.194196 6.559000 24 C 4.961780 5.602072 7.084115 5.364731 3.597528 25 C 5.686006 3.498035 4.295809 6.630161 6.185153 26 C 6.195920 6.750282 8.386188 6.638494 4.748517 27 C 5.245047 5.840418 7.093725 5.423297 4.137448 28 C 7.390329 7.874608 9.489905 7.720370 5.998542 29 C 6.610152 7.107246 8.364526 6.699225 5.525853 30 C 7.575792 8.037761 9.487745 7.753799 6.331044 31 C 8.952798 9.359018 10.787601 9.063977 7.744202 32 H 1.093126 2.826742 2.648800 2.153615 2.111093 33 H 2.802607 1.091768 3.480538 4.169866 2.594516 34 H 2.785542 1.089085 2.836395 4.260185 3.164845 35 H 2.176350 4.218110 3.555709 1.090736 2.763729 36 H 2.180477 4.264478 2.713418 1.092669 3.453958 37 H 2.170558 4.724763 4.028958 1.093274 2.722440 38 H 3.238194 2.426263 2.755226 3.809801 3.770752 39 H 3.789602 3.890517 2.135149 3.680420 4.983799 40 H 5.160453 5.108846 3.433380 5.616794 6.489471 41 H 5.654574 5.730835 3.432419 5.417940 7.063317 42 H 5.134094 2.885144 3.966108 6.444684 5.666359 43 H 4.967626 5.527813 7.248390 5.806268 3.511527 44 H 6.535135 4.481899 5.098711 7.350061 7.020386 45 H 6.382163 6.935130 8.657628 6.938218 4.879225 46 H 4.594895 5.234652 6.246750 4.672747 3.731359 47 H 8.328570 8.779514 10.474519 8.691278 6.894264 48 H 7.071444 7.529049 8.607700 7.031905 6.154376 16 17 18 19 20 16 C 0.000000 17 C 2.375971 0.000000 18 C 6.681332 6.865875 0.000000 19 C 1.387845 2.791059 8.042622 0.000000 20 C 2.762505 1.394949 8.202013 2.430481 0.000000 21 C 3.824916 4.342441 6.867110 4.590781 5.035578 22 C 6.707313 7.349899 1.374952 8.059797 8.615838 23 C 2.371176 2.391605 8.694029 1.389471 1.388666 24 C 7.954653 7.844109 1.474117 9.308844 9.215114 25 C 4.975381 4.406511 7.281410 5.660375 5.151931 26 C 9.174705 9.208467 2.517282 10.542392 10.575806 27 C 8.151122 7.621850 2.490836 9.457278 8.997106 28 C 10.370762 10.203277 3.789842 11.731531 11.584118 29 C 9.473489 8.791049 3.773134 10.762768 10.156344 30 C 10.512617 10.023821 4.287009 11.839550 11.401379 31 C 11.859091 11.242080 5.718566 13.171807 12.610248 32 H 2.751440 3.876763 4.322467 3.985428 4.845580 33 H 4.151259 4.512621 3.660570 5.486609 5.770476 34 H 2.901454 4.131425 4.838070 4.177737 5.125810 35 H 4.559604 3.862289 4.129742 5.578992 5.009306 36 H 3.356233 3.035061 5.372001 4.140563 3.872345 37 H 4.540687 4.659282 4.312637 5.504433 5.602390 38 H 4.048283 2.925256 4.962852 5.109257 4.250547 39 H 3.357094 1.083073 6.665221 3.874090 2.149199 40 H 2.155453 3.873969 8.689386 1.082973 3.416539 41 H 3.846204 2.168072 8.972137 3.405716 1.083783 42 H 3.746600 4.822272 7.147734 4.437392 5.391959 43 H 7.629753 8.391558 2.219450 8.970983 9.644122 44 H 5.866599 4.967257 7.981144 6.452045 5.623480 45 H 9.302102 9.602686 2.749272 10.671401 10.943720 46 H 7.387649 6.661786 2.680434 8.649896 8.026242 47 H 11.302753 11.233607 4.663717 12.671921 12.612973 48 H 9.807343 8.867867 4.639775 11.042837 10.200933 21 22 23 24 25 21 C 0.000000 22 C 6.950356 0.000000 23 C 5.121685 8.900918 0.000000 24 C 7.842990 2.544378 9.847581 0.000000 25 C 2.098170 7.726638 5.712261 7.951810 0.000000 26 C 8.906743 3.035466 11.155485 1.407236 9.086888 27 C 7.975041 3.786015 9.805159 1.406462 7.725423 28 C 9.932461 4.421509 12.261046 2.432219 9.896159 29 C 9.103264 4.970388 11.041057 2.432544 8.657371 30 C 10.028181 5.233469 12.216658 2.813056 9.706583 31 C 11.247931 6.641327 13.488363 4.244631 10.773457 32 H 4.985498 4.227387 4.862363 5.705598 6.081649 33 H 3.208057 3.881069 6.150459 4.679682 3.884145 34 H 2.656166 4.682803 5.116552 6.093624 4.152595 35 H 6.451461 4.890440 5.739135 4.940151 6.580781 36 H 6.199781 5.794059 4.332494 6.430156 6.649956 37 H 7.050346 4.628759 5.951188 5.384553 7.645114 38 H 3.701492 5.716718 5.156444 5.643420 3.170357 39 H 4.714714 7.338944 3.376405 7.474380 4.332652 40 H 5.105778 8.555724 2.165270 10.020070 6.410359 41 H 5.813725 9.488481 2.147127 9.889471 5.614194 42 H 1.080695 7.025816 5.201598 8.240710 3.157002 43 H 7.697080 1.079852 9.874894 2.951648 8.540180 44 H 3.142972 8.540486 6.315840 8.508575 1.081158 45 H 9.082173 2.738365 11.401832 2.167481 9.489354 46 H 7.355641 4.052906 8.900261 2.150311 6.999343 47 H 10.794230 5.079727 13.251620 3.414243 10.817901 48 H 9.407831 5.911245 11.189638 3.414787 8.732307 26 27 28 29 30 26 C 0.000000 27 C 2.418968 0.000000 28 C 1.387689 2.794247 0.000000 29 C 2.794569 1.388702 2.431462 0.000000 30 C 2.418738 2.418473 1.406577 1.405428 0.000000 31 C 3.727427 3.727997 2.459418 2.459303 1.431575 32 H 6.829828 6.162202 8.100719 7.544346 8.420703 33 H 5.774415 4.972717 6.872644 6.212050 7.068251 34 H 7.135925 6.535747 8.350741 7.842657 8.670451 35 H 6.273994 4.745180 7.221427 5.934847 7.082589 36 H 7.721080 6.414174 8.787922 7.659542 8.768105 37 H 6.537295 5.598804 7.644669 6.855601 7.790487 38 H 6.979175 5.280478 7.829529 6.354772 7.563943 39 H 8.867876 7.072951 9.754977 8.149473 9.441709 40 H 11.194869 10.277413 12.433085 11.610534 12.631219 41 H 11.274909 9.542017 12.210874 10.623746 11.921098 42 H 9.237183 8.534395 10.343804 9.719443 10.570341 43 H 2.925935 4.328887 4.264381 5.331427 5.311463 44 H 9.640973 8.131129 10.336732 8.938683 10.019935 45 H 1.084353 3.408470 2.132148 3.878811 3.394163 46 H 3.397911 1.083238 3.877441 2.147557 3.402545 47 H 2.148365 3.878581 1.084341 3.414083 2.162065 48 H 3.879016 2.149829 3.414160 1.084452 2.160786 31 32 33 34 35 31 C 0.000000 32 H 9.823823 0.000000 33 H 8.385564 3.252320 0.000000 34 H 10.030697 2.622305 1.777900 0.000000 35 H 8.328087 3.063781 4.294373 4.775327 0.000000 36 H 10.052310 2.499681 4.737014 4.546722 1.775420 37 H 9.105349 2.478233 4.870116 4.901135 1.773681 38 H 8.729536 4.050203 2.618202 3.474986 3.513903 39 H 10.591031 4.338875 4.555483 4.592675 3.570171 40 H 13.990395 4.507292 6.161143 4.658007 6.444830 41 H 13.067288 5.825628 6.624927 6.124724 5.572691 42 H 11.836813 4.948400 3.590812 2.556784 6.882273 43 H 6.648819 5.160482 4.727569 5.472190 5.943355 44 H 10.987797 7.015091 4.780176 5.205099 7.181077 45 H 4.589581 6.861629 5.976950 7.160769 6.732959 46 H 4.604018 5.598232 4.485674 6.026907 3.896268 47 H 2.681990 8.977014 7.759372 9.190785 8.237677 48 H 2.681771 8.072183 6.698592 8.358964 6.153424 36 37 38 39 40 36 H 0.000000 37 H 1.771465 0.000000 38 H 4.020944 4.842229 0.000000 39 H 3.203279 4.740073 2.436703 0.000000 40 H 4.936678 6.143041 6.086938 4.956973 0.000000 41 H 4.547114 6.312813 4.797625 2.499065 4.304638 42 H 6.456895 7.224138 4.529631 5.372638 4.736272 43 H 6.825234 5.583546 6.715905 8.401516 9.399376 44 H 7.342532 8.395878 3.697304 4.729015 7.237231 45 H 8.024770 6.741072 7.508157 9.373387 11.235110 46 H 5.592282 4.996217 4.368692 6.056371 9.522794 47 H 9.769845 8.553985 8.859886 10.811921 13.335488 48 H 7.909664 7.273588 6.434627 8.120151 11.948769 41 42 43 44 45 41 H 0.000000 42 H 6.259577 0.000000 43 H 10.535545 7.702085 0.000000 44 H 5.900769 4.172909 9.355149 0.000000 45 H 11.713694 9.290911 2.264367 10.126030 0.000000 46 H 8.524824 7.978861 4.802201 7.381137 4.302368 47 H 13.261341 11.158663 4.711912 11.265039 2.453733 48 H 10.564845 10.113486 6.352430 8.893646 4.963237 46 47 48 46 H 0.000000 47 H 4.961779 0.000000 48 H 2.478689 4.310294 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688573 0.0621518 0.0589627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7581645541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000953 -0.000998 -0.001956 Rot= 1.000000 -0.000026 0.000059 -0.000060 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1634 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1634 728. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368373 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040874 0.000012226 -0.000097432 2 9 -0.000037803 0.000017269 0.000021774 3 9 0.000039683 0.000021789 0.000012743 4 8 -0.000016556 0.000219209 -0.000023419 5 7 0.000021679 0.000008936 0.000127521 6 7 -0.000056831 -0.000065442 0.000071808 7 7 -0.000351305 -0.000002949 -0.000134319 8 7 0.000324060 -0.000252954 -0.000084997 9 7 0.000016945 -0.000013518 -0.000008246 10 6 -0.000014158 0.000055252 0.000031565 11 6 0.000010069 -0.000102718 0.000039746 12 6 0.000067825 0.000030082 0.000140057 13 6 -0.000047313 0.000001951 -0.000069043 14 6 -0.000005206 -0.000122108 -0.000081572 15 6 -0.000126817 0.000066481 0.000080861 16 6 -0.000092643 -0.000016400 0.000034160 17 6 -0.000054402 0.000050760 -0.000035857 18 6 -0.000015729 -0.000033259 0.000105948 19 6 0.000093117 0.000009792 0.000095791 20 6 0.000006568 0.000000814 0.000010904 21 6 -0.000194628 -0.000307852 0.000350093 22 6 0.000111468 0.000023543 -0.000005729 23 6 -0.000035650 -0.000019946 -0.000078021 24 6 0.000080900 -0.000040959 0.000090901 25 6 0.000215277 0.000450652 -0.000324202 26 6 0.000071570 0.000015087 0.000044622 27 6 0.000062467 0.000090550 -0.000254925 28 6 -0.000037047 -0.000061333 0.000130007 29 6 -0.000074459 -0.000005364 -0.000031324 30 6 -0.000009174 0.000005378 -0.000075805 31 6 -0.000092002 0.000018638 0.000032764 32 1 0.000067805 0.000008821 -0.000040047 33 1 0.000003727 0.000018498 0.000046288 34 1 -0.000018630 -0.000008559 -0.000050167 35 1 -0.000005703 -0.000011633 0.000008894 36 1 0.000056435 -0.000030419 0.000002763 37 1 -0.000012383 0.000014075 -0.000021668 38 1 -0.000047185 -0.000024239 -0.000056453 39 1 -0.000008576 0.000019832 0.000015419 40 1 -0.000017479 -0.000009733 0.000005343 41 1 -0.000013334 0.000005156 -0.000023047 42 1 -0.000006384 -0.000060657 0.000010213 43 1 0.000048158 -0.000015194 0.000006702 44 1 0.000012406 0.000015405 -0.000047744 45 1 0.000000986 0.000008272 0.000017657 46 1 0.000065175 0.000017154 0.000011076 47 1 -0.000001977 -0.000014679 0.000039206 48 1 -0.000023823 0.000014294 -0.000040810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450652 RMS 0.000097751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420782 RMS 0.000077191 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.80D-06 DEPred=-1.24D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 6.2931D-01 1.2519D-01 Trust test= 7.10D-01 RLast= 4.17D-02 DXMaxT set to 3.74D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00324 0.00595 0.00680 0.00732 Eigenvalues --- 0.00946 0.01086 0.01166 0.01454 0.01565 Eigenvalues --- 0.01589 0.01640 0.01658 0.01684 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02293 0.02414 0.02449 Eigenvalues --- 0.02496 0.02710 0.02939 0.03778 0.04742 Eigenvalues --- 0.04912 0.05094 0.05467 0.05510 0.05599 Eigenvalues --- 0.05788 0.06580 0.07581 0.09320 0.12848 Eigenvalues --- 0.14483 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16049 0.16134 0.17017 Eigenvalues --- 0.17272 0.18824 0.18991 0.21850 0.22252 Eigenvalues --- 0.22544 0.22776 0.23161 0.23520 0.23702 Eigenvalues --- 0.24082 0.24452 0.24660 0.24866 0.24963 Eigenvalues --- 0.24993 0.25000 0.25000 0.25024 0.25425 Eigenvalues --- 0.25513 0.26830 0.27637 0.28410 0.28776 Eigenvalues --- 0.30075 0.31082 0.31808 0.33362 0.34419 Eigenvalues --- 0.34511 0.34550 0.34629 0.34863 0.35034 Eigenvalues --- 0.35300 0.35348 0.35436 0.35441 0.35531 Eigenvalues --- 0.35600 0.35631 0.35671 0.35863 0.35982 Eigenvalues --- 0.36171 0.38494 0.40573 0.41120 0.41782 Eigenvalues --- 0.42313 0.42368 0.43037 0.44638 0.45243 Eigenvalues --- 0.45725 0.46114 0.46493 0.46775 0.47004 Eigenvalues --- 0.47066 0.47559 0.47846 0.48471 0.50938 Eigenvalues --- 0.51380 0.52254 0.53746 0.54539 0.59210 Eigenvalues --- 0.60866 0.64391 1.24999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.27711304D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89295 0.32626 -0.01083 -0.13981 -0.01223 RFO-DIIS coefs: -0.05634 Iteration 1 RMS(Cart)= 0.00591629 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33828 -0.00001 -0.00045 0.00014 -0.00031 3.33797 R2 3.25769 0.00004 -0.00034 0.00038 0.00004 3.25773 R3 2.57293 0.00001 -0.00028 0.00021 -0.00008 2.57285 R4 2.54984 -0.00004 0.00046 -0.00036 0.00009 2.54993 R5 2.67564 0.00010 0.00032 -0.00006 0.00026 2.67590 R6 1.84881 -0.00001 0.00002 0.00004 0.00005 1.84886 R7 2.57516 0.00030 -0.00022 0.00057 0.00035 2.57551 R8 2.75617 -0.00010 0.00015 -0.00007 0.00008 2.75625 R9 2.54565 -0.00014 -0.00014 -0.00011 -0.00025 2.54539 R10 2.45665 0.00002 0.00032 -0.00022 0.00010 2.45675 R11 2.61726 0.00013 -0.00004 0.00009 0.00005 2.61732 R12 2.50775 -0.00011 0.00001 -0.00009 -0.00009 2.50767 R13 2.50955 0.00017 0.00013 0.00012 0.00025 2.50980 R14 2.56816 0.00012 0.00006 -0.00003 0.00004 2.56820 R15 2.20055 0.00001 0.00007 -0.00008 -0.00002 2.20053 R16 2.97033 0.00028 -0.00075 0.00116 0.00041 2.97073 R17 2.93949 -0.00006 -0.00031 0.00019 -0.00012 2.93937 R18 2.91439 0.00015 0.00002 0.00003 0.00005 2.91445 R19 2.90962 0.00016 -0.00003 0.00025 0.00021 2.90983 R20 2.85823 0.00011 -0.00007 0.00031 0.00024 2.85846 R21 2.06571 -0.00007 -0.00002 -0.00000 -0.00003 2.06568 R22 2.06314 0.00001 0.00004 -0.00003 0.00002 2.06316 R23 2.05807 -0.00003 -0.00003 0.00004 0.00001 2.05808 R24 2.64264 0.00010 0.00013 0.00001 0.00013 2.64278 R25 2.64663 0.00006 -0.00004 -0.00001 -0.00006 2.64657 R26 2.06119 -0.00002 0.00012 -0.00016 -0.00005 2.06114 R27 2.06485 -0.00005 -0.00005 0.00002 -0.00003 2.06481 R28 2.06599 -0.00002 0.00000 -0.00001 -0.00001 2.06598 R29 2.62265 -0.00007 0.00009 -0.00013 -0.00003 2.62261 R30 2.63607 -0.00001 0.00009 -0.00003 0.00006 2.63613 R31 2.04671 -0.00001 -0.00002 0.00002 0.00000 2.04671 R32 2.59828 -0.00009 0.00011 -0.00016 -0.00004 2.59824 R33 2.78568 0.00007 -0.00009 0.00016 0.00008 2.78575 R34 2.62572 0.00007 -0.00014 0.00017 0.00003 2.62575 R35 2.04652 0.00002 -0.00002 0.00003 0.00001 2.04653 R36 2.62420 -0.00001 -0.00009 0.00002 -0.00007 2.62413 R37 2.04805 0.00003 -0.00004 0.00005 0.00001 2.04806 R38 2.04222 0.00003 -0.00007 0.00013 0.00006 2.04228 R39 2.04062 0.00004 -0.00003 0.00007 0.00004 2.04066 R40 2.65929 0.00002 0.00013 -0.00012 0.00000 2.65930 R41 2.65783 0.00023 -0.00013 0.00027 0.00014 2.65797 R42 2.04309 0.00005 -0.00006 0.00015 0.00009 2.04318 R43 2.62235 -0.00011 0.00007 -0.00017 -0.00010 2.62225 R44 2.04913 0.00002 -0.00009 0.00014 0.00005 2.04918 R45 2.62427 -0.00012 0.00008 -0.00014 -0.00006 2.62421 R46 2.04702 -0.00006 0.00003 -0.00008 -0.00005 2.04697 R47 2.65805 0.00015 -0.00003 0.00012 0.00010 2.65814 R48 2.04911 0.00002 -0.00005 0.00008 0.00003 2.04914 R49 2.65587 0.00004 0.00003 -0.00003 0.00000 2.65588 R50 2.04932 0.00004 -0.00007 0.00011 0.00004 2.04936 R51 2.70528 -0.00007 -0.00006 0.00003 -0.00003 2.70526 A1 1.55764 0.00012 0.00002 0.00028 0.00030 1.55794 A2 1.87581 0.00004 -0.00065 0.00075 0.00010 1.87591 A3 2.10062 -0.00003 -0.00020 0.00045 0.00025 2.10087 A4 1.90650 0.00008 0.00032 -0.00029 0.00003 1.90653 A5 2.27583 -0.00005 -0.00014 -0.00014 -0.00027 2.27555 A6 1.96226 0.00008 -0.00036 0.00052 0.00016 1.96241 A7 1.79230 0.00020 -0.00075 0.00135 0.00060 1.79290 A8 1.79197 0.00042 -0.00094 0.00191 0.00098 1.79294 A9 1.87021 0.00010 -0.00044 0.00090 0.00046 1.87067 A10 1.90425 -0.00003 -0.00044 0.00028 -0.00016 1.90409 A11 1.93045 -0.00006 0.00028 -0.00045 -0.00018 1.93027 A12 1.91948 -0.00009 -0.00036 0.00037 0.00002 1.91950 A13 1.91001 0.00008 0.00074 -0.00045 0.00029 1.91030 A14 1.92858 -0.00001 0.00020 -0.00060 -0.00040 1.92818 A15 1.94503 0.00011 0.00035 0.00006 0.00041 1.94544 A16 1.97932 -0.00002 -0.00047 0.00076 0.00029 1.97961 A17 1.85201 -0.00003 0.00006 -0.00013 -0.00007 1.85194 A18 1.91818 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0.00011 -0.00004 0.00025 0.00021 2.14367 A56 2.20975 0.00019 -0.00032 0.00071 0.00039 2.21014 A57 1.92715 -0.00007 0.00002 -0.00025 -0.00024 1.92692 A58 2.10427 0.00006 -0.00021 0.00039 0.00018 2.10445 A59 2.25175 0.00001 0.00020 -0.00014 0.00006 2.25181 A60 2.06871 -0.00001 -0.00009 0.00001 -0.00008 2.06863 A61 2.08418 -0.00001 -0.00011 0.00008 -0.00003 2.08415 A62 2.13029 0.00002 0.00020 -0.00009 0.00011 2.13040 A63 2.12499 -0.00016 0.00008 -0.00029 -0.00021 2.12478 A64 2.08878 0.00011 0.00003 0.00014 0.00017 2.08896 A65 2.06941 0.00005 -0.00011 0.00015 0.00004 2.06945 A66 2.00402 -0.00039 0.00101 -0.00201 -0.00099 2.00302 A67 2.12281 0.00016 -0.00051 0.00094 0.00043 2.12324 A68 2.15634 0.00022 -0.00050 0.00108 0.00057 2.15692 A69 2.11130 -0.00003 0.00005 -0.00009 -0.00003 2.11126 A70 2.10042 0.00002 0.00008 -0.00004 0.00003 2.10045 A71 2.07145 0.00001 -0.00013 0.00013 0.00000 2.07145 A72 2.11147 -0.00002 0.00016 -0.00017 -0.00000 2.11147 A73 2.07509 0.00004 0.00017 -0.00008 0.00010 2.07518 A74 2.09663 -0.00002 -0.00034 0.00024 -0.00009 2.09653 A75 2.09270 -0.00002 -0.00005 0.00006 0.00000 2.09270 A76 2.09795 -0.00003 -0.00010 0.00002 -0.00008 2.09787 A77 2.09253 0.00005 0.00016 -0.00007 0.00008 2.09261 A78 2.09249 -0.00006 -0.00013 0.00007 -0.00006 2.09243 A79 2.09871 0.00000 -0.00004 0.00001 -0.00004 2.09868 A80 2.09198 0.00005 0.00017 -0.00007 0.00009 2.09207 A81 2.08899 0.00009 0.00008 -0.00002 0.00006 2.08905 A82 2.09648 -0.00003 0.00003 -0.00003 0.00001 2.09648 A83 2.09772 -0.00005 -0.00011 0.00005 -0.00007 2.09765 A84 3.14158 -0.00001 0.00007 -0.00050 -0.00044 3.14114 A85 3.14061 0.00004 0.00013 0.00105 0.00118 3.14179 D1 0.00640 0.00001 0.00009 0.00033 0.00043 0.00682 D2 3.11293 -0.00002 0.00013 -0.00101 -0.00088 3.11205 D3 -0.00362 -0.00001 -0.00045 0.00031 -0.00013 -0.00375 D4 3.13239 0.00001 -0.00024 0.00045 0.00020 3.13260 D5 -2.79462 0.00002 -0.00006 -0.00205 -0.00212 -2.79674 D6 -0.71707 -0.00004 -0.00098 -0.00095 -0.00193 -0.71899 D7 1.40785 -0.00011 -0.00085 -0.00180 -0.00264 1.40520 D8 3.11680 0.00011 0.00056 0.00210 0.00266 3.11947 D9 -0.00366 0.00012 0.00123 0.00122 0.00245 -0.00121 D10 -0.99278 0.00003 0.00242 0.00007 0.00250 -0.99028 D11 1.09769 0.00002 0.00242 0.00030 0.00271 1.10040 D12 -3.13002 0.00005 0.00234 0.00044 0.00277 -3.12725 D13 2.12262 0.00001 0.00160 0.00117 0.00277 2.12539 D14 -2.07010 0.00000 0.00159 0.00139 0.00299 -2.06711 D15 -0.01462 0.00003 0.00151 0.00153 0.00305 -0.01158 D16 -0.00145 -0.00011 -0.00113 -0.00094 -0.00207 -0.00353 D17 -3.13685 -0.00005 -0.00045 -0.00063 -0.00108 -3.13793 D18 -3.11911 -0.00009 -0.00038 -0.00195 -0.00233 -3.12143 D19 0.02868 -0.00003 0.00031 -0.00164 -0.00133 0.02734 D20 -0.00728 -0.00001 0.00029 -0.00088 -0.00059 -0.00788 D21 -3.11166 0.00002 0.00026 0.00053 0.00079 -3.11087 D22 0.00449 0.00000 -0.00066 0.00116 0.00050 0.00499 D23 -3.13350 -0.00000 -0.00025 0.00028 0.00003 -3.13346 D24 0.00776 -0.00011 -0.00097 -0.00116 -0.00212 0.00564 D25 -3.13984 -0.00002 -0.00026 -0.00010 -0.00036 -3.14019 D26 0.00575 0.00004 0.00050 0.00022 0.00072 0.00647 D27 3.14086 -0.00002 -0.00022 -0.00010 -0.00032 3.14054 D28 -0.00864 0.00004 0.00032 0.00062 0.00094 -0.00770 D29 3.13909 -0.00004 -0.00040 -0.00046 -0.00087 3.13823 D30 -0.93098 0.00000 0.00376 0.00039 0.00415 -0.92683 D31 1.24457 0.00003 0.00354 0.00128 0.00483 1.24939 D32 -2.99076 -0.00002 0.00346 0.00081 0.00427 -2.98650 D33 -2.99869 0.00003 0.00474 -0.00067 0.00407 -2.99461 D34 -0.82313 0.00006 0.00453 0.00022 0.00475 -0.81839 D35 1.22472 0.00000 0.00444 -0.00025 0.00419 1.22891 D36 1.16285 0.00004 0.00425 0.00013 0.00437 1.16722 D37 -2.94479 0.00007 0.00403 0.00102 0.00505 -2.93974 D38 -0.89693 0.00002 0.00395 0.00054 0.00449 -0.89244 D39 1.14860 -0.00009 -0.00178 -0.00038 -0.00216 1.14644 D40 -0.93736 -0.00004 -0.00167 -0.00054 -0.00221 -0.93957 D41 -3.03718 -0.00008 -0.00186 -0.00058 -0.00244 -3.03963 D42 -3.08797 -0.00003 -0.00278 0.00109 -0.00168 -3.08966 D43 1.10925 0.00001 -0.00267 0.00093 -0.00174 1.10751 D44 -0.99057 -0.00003 -0.00286 0.00089 -0.00197 -0.99254 D45 -0.97745 0.00001 -0.00196 0.00038 -0.00157 -0.97902 D46 -3.06341 0.00005 -0.00185 0.00023 -0.00163 -3.06503 D47 1.11996 0.00001 -0.00204 0.00018 -0.00186 1.11810 D48 -3.10377 0.00009 -0.00124 0.00114 -0.00010 -3.10387 D49 0.04371 0.00006 -0.00117 0.00015 -0.00102 0.04270 D50 1.12292 -0.00005 -0.00132 0.00058 -0.00073 1.12218 D51 -2.01279 -0.00008 -0.00124 -0.00041 -0.00165 -2.01444 D52 -0.99324 0.00001 -0.00148 0.00080 -0.00068 -0.99392 D53 2.15424 -0.00002 -0.00141 -0.00019 -0.00160 2.15264 D54 1.12760 0.00001 -0.00155 0.00150 -0.00004 1.12756 D55 -0.97756 -0.00000 -0.00171 0.00159 -0.00011 -0.97767 D56 -3.06407 0.00000 -0.00158 0.00146 -0.00012 -3.06419 D57 -1.08184 -0.00002 -0.00112 0.00032 -0.00079 -1.08263 D58 3.09618 -0.00004 -0.00128 0.00041 -0.00087 3.09532 D59 1.00968 -0.00003 -0.00115 0.00028 -0.00087 1.00881 D60 -3.12189 0.00003 -0.00123 0.00119 -0.00004 -3.12192 D61 1.05614 0.00002 -0.00139 0.00128 -0.00011 1.05603 D62 -1.03037 0.00002 -0.00127 0.00115 -0.00011 -1.03048 D63 1.96271 -0.00005 -0.00103 0.00022 -0.00081 1.96190 D64 -1.21861 -0.00009 -0.00098 -0.00131 -0.00229 -1.22090 D65 -2.13049 0.00006 -0.00100 0.00102 0.00002 -2.13047 D66 0.97138 0.00002 -0.00095 -0.00051 -0.00146 0.96992 D67 -0.07473 0.00001 -0.00091 0.00037 -0.00054 -0.07526 D68 3.02714 -0.00003 -0.00086 -0.00116 -0.00202 3.02512 D69 -0.00079 0.00001 -0.00036 0.00011 -0.00025 -0.00104 D70 -3.14122 -0.00001 -0.00010 -0.00036 -0.00045 3.14151 D71 3.13517 0.00004 -0.00043 0.00106 0.00063 3.13580 D72 -0.00526 0.00002 -0.00017 0.00059 0.00043 -0.00483 D73 3.14100 0.00001 0.00020 0.00012 0.00032 3.14133 D74 0.00695 0.00000 0.00029 0.00005 0.00034 0.00729 D75 0.00492 -0.00002 0.00027 -0.00080 -0.00054 0.00438 D76 -3.12913 -0.00002 0.00036 -0.00088 -0.00052 -3.12965 D77 -3.13849 -0.00002 0.00023 -0.00048 -0.00026 -3.13874 D78 0.00320 -0.00001 0.00017 -0.00039 -0.00023 0.00298 D79 0.00197 -0.00000 -0.00003 -0.00002 -0.00005 0.00191 D80 -3.13953 0.00000 -0.00009 0.00007 -0.00002 -3.13955 D81 -0.00141 0.00001 -0.00017 0.00045 0.00028 -0.00114 D82 -3.14143 0.00000 0.00002 0.00008 0.00010 -3.14133 D83 3.13251 0.00001 -0.00026 0.00052 0.00026 3.13277 D84 -0.00751 0.00001 -0.00006 0.00015 0.00008 -0.00743 D85 0.00045 0.00000 0.00071 -0.00088 -0.00016 0.00029 D86 -3.13495 -0.00001 0.00049 -0.00103 -0.00054 -3.13549 D87 3.13812 0.00001 0.00027 0.00008 0.00034 3.13846 D88 0.00271 -0.00001 0.00004 -0.00008 -0.00003 0.00268 D89 -3.05348 -0.00002 -0.00065 -0.00112 -0.00177 -3.05525 D90 0.08849 -0.00002 -0.00083 -0.00079 -0.00162 0.08688 D91 0.09220 -0.00003 -0.00019 -0.00211 -0.00230 0.08990 D92 -3.04901 -0.00002 -0.00036 -0.00178 -0.00214 -3.05116 D93 -3.14156 0.00001 -0.00013 0.00036 0.00023 -3.14133 D94 0.00194 -0.00001 0.00014 -0.00038 -0.00024 0.00170 D95 -0.00007 0.00000 -0.00007 0.00027 0.00020 0.00013 D96 -3.13975 -0.00001 0.00020 -0.00047 -0.00027 -3.14002 D97 3.14132 -0.00001 0.00023 -0.00057 -0.00034 3.14098 D98 -0.00220 0.00001 -0.00004 0.00017 0.00013 -0.00207 D99 -0.00182 -0.00001 0.00003 -0.00020 -0.00017 -0.00199 D100 3.13784 0.00001 -0.00024 0.00054 0.00030 3.13815 D101 -3.13694 -0.00000 -0.00015 0.00007 -0.00008 -3.13702 D102 0.01117 -0.00001 -0.00017 -0.00006 -0.00022 0.01095 D103 0.00428 -0.00001 0.00002 -0.00025 -0.00023 0.00404 D104 -3.13080 -0.00001 0.00001 -0.00038 -0.00038 -3.13117 D105 3.13794 0.00000 0.00016 -0.00009 0.00007 3.13801 D106 -0.00165 0.00000 0.00014 -0.00008 0.00006 -0.00160 D107 -0.00329 0.00001 -0.00001 0.00022 0.00022 -0.00307 D108 3.14031 0.00001 -0.00003 0.00024 0.00021 3.14051 D109 -0.00242 0.00000 -0.00002 0.00013 0.00011 -0.00231 D110 -3.14072 -0.00000 0.00001 -0.00002 -0.00001 -3.14073 D111 3.13276 0.00001 -0.00001 0.00026 0.00025 3.13301 D112 -0.00553 0.00000 0.00002 0.00010 0.00013 -0.00541 D113 0.00045 -0.00000 -0.00000 -0.00007 -0.00007 0.00037 D114 -3.14000 -0.00000 -0.00005 0.00001 -0.00004 -3.14004 D115 3.14002 -0.00000 0.00002 -0.00009 -0.00006 3.13995 D116 -0.00043 -0.00000 -0.00002 -0.00001 -0.00003 -0.00046 D117 -0.00051 0.00000 0.00001 0.00003 0.00004 -0.00047 D118 -3.14088 -0.00000 0.00009 -0.00017 -0.00009 -3.14097 D119 3.13780 0.00000 -0.00002 0.00018 0.00016 3.13796 D120 -0.00258 0.00000 0.00006 -0.00002 0.00004 -0.00254 D121 0.00148 -0.00000 -0.00000 -0.00006 -0.00006 0.00143 D122 -3.14132 0.00000 -0.00008 0.00014 0.00007 -3.14126 D123 -3.14125 -0.00000 0.00004 -0.00013 -0.00009 -3.14134 D124 -0.00087 0.00000 -0.00003 0.00007 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.026235 0.000006 NO RMS Displacement 0.005916 0.000004 NO Predicted change in Energy=-3.614765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763893 -1.773698 2.577657 2 9 0 -3.576211 -1.134797 1.746597 3 9 0 -7.049092 -1.132497 -1.416098 4 8 0 -0.881988 0.268238 -1.281418 5 7 0 -2.119249 2.067030 0.704052 6 7 0 1.551120 -1.021736 0.243716 7 7 0 -1.792506 2.770105 -0.416853 8 7 0 -3.448593 3.818192 0.713490 9 7 0 8.664165 1.005973 -1.655370 10 6 0 -1.573156 -0.219028 -0.145639 11 6 0 -0.893577 -1.575889 0.264758 12 6 0 -1.441821 0.812401 1.011219 13 6 0 -3.057912 -0.468710 -0.479883 14 6 0 -0.818131 -2.550729 -0.924790 15 6 0 0.479426 -1.400389 0.874776 16 6 0 -3.986596 -0.910091 0.468023 17 6 0 -3.547297 -0.264904 -1.776177 18 6 0 2.665664 -0.991751 1.065413 19 6 0 -5.326228 -1.140632 0.188204 20 6 0 -4.884343 -0.482307 -2.109373 21 6 0 -3.107208 2.708084 1.357731 22 6 0 2.426037 -1.368347 2.365869 23 6 0 -5.751441 -0.916726 -1.115536 24 6 0 3.960253 -0.571593 0.499160 25 6 0 -2.620757 3.805557 -0.364236 26 6 0 5.147795 -0.617489 1.252790 27 6 0 4.023236 -0.110134 -0.828032 28 6 0 6.356964 -0.212922 0.705281 29 6 0 5.227697 0.296273 -1.387066 30 6 0 6.406044 0.248612 -0.622568 31 6 0 7.651115 0.666406 -1.192316 32 1 0 -1.533563 -2.014996 1.034496 33 1 0 -0.383115 1.026093 1.170755 34 1 0 -1.873238 0.428250 1.934486 35 1 0 -0.169332 -2.151327 -1.705294 36 1 0 -1.811195 -2.723604 -1.346483 37 1 0 -0.414624 -3.511291 -0.593519 38 1 0 -1.069525 1.225939 -1.351101 39 1 0 -2.850662 0.066138 -2.536545 40 1 0 -6.006193 -1.480834 0.959407 41 1 0 -5.250439 -0.321041 -3.116629 42 1 0 -3.532784 2.341572 2.281054 43 1 0 3.115242 -1.424932 3.195278 44 1 0 -2.619827 4.572178 -1.126664 45 1 0 5.134022 -0.977414 2.275600 46 1 0 3.112493 -0.073553 -1.413312 47 1 0 7.264680 -0.254261 1.297033 48 1 0 5.262353 0.651397 -2.411162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464902 0.000000 3 F 8.797951 4.697185 0.000000 4 O 4.665928 4.289081 6.325612 0.000000 5 N 5.155007 3.668970 6.247829 2.951026 0.000000 6 N 2.575354 5.344245 8.759618 3.148028 4.819128 7 N 6.012355 4.807326 6.622725 2.799260 1.362902 8 N 7.244956 5.061195 6.481363 4.813449 2.198593 9 N 9.383996 12.883442 15.859910 9.581917 11.089397 10 C 3.910900 2.903691 5.695118 1.416027 2.499250 11 C 2.852339 3.096277 6.396267 2.406574 3.868606 12 C 3.742567 2.981271 6.412174 2.421923 1.458545 13 C 5.065347 2.381075 4.152906 2.433145 2.951740 14 C 3.920932 4.092454 6.409185 2.842153 5.066531 15 C 1.766375 4.156778 7.873910 3.047448 4.336503 16 C 5.269109 1.361492 3.602535 3.753344 3.522207 17 C 6.310205 3.628703 3.625596 2.762770 3.691717 18 C 2.552460 6.280563 10.027671 4.436330 5.690528 19 C 6.572658 2.343327 2.354169 4.888350 4.565075 20 C 7.452416 4.123768 2.364216 4.155439 4.696831 21 C 6.046487 3.890876 6.163006 4.227240 1.346964 22 C 1.723916 6.038628 10.204753 5.188849 5.934904 23 C 7.538147 3.601526 1.349367 5.014303 5.040489 24 C 3.997740 7.659738 11.188767 5.227148 6.630585 25 C 7.158119 5.456703 6.715723 4.046871 2.101243 26 C 4.723419 8.753270 12.496090 6.600380 7.766446 27 C 4.998947 8.088896 11.134967 4.940642 6.694583 28 C 6.101168 10.030062 13.603978 7.522029 8.777492 29 C 6.318968 9.453920 12.359684 6.110663 7.841298 30 C 6.794487 10.352400 13.549090 7.317779 8.817436 31 C 8.221960 11.744547 14.811557 8.542852 10.050769 32 H 2.778106 2.335433 6.099613 3.316800 4.137047 33 H 3.336740 3.898320 7.469041 2.614645 2.077383 34 H 3.495240 2.319167 6.360174 3.369008 2.063999 35 H 4.399679 4.955372 6.960801 2.557703 5.234659 36 H 4.788765 3.899581 5.474672 3.133493 5.220131 37 H 3.803221 4.595596 7.095877 3.869945 5.975542 38 H 5.272038 4.631661 6.428194 0.978375 2.456218 39 H 6.527256 4.507103 4.507654 2.343473 3.878144 40 H 6.966963 2.577639 2.617632 5.859865 5.268860 41 H 8.408762 5.207322 2.604884 4.774789 5.486787 42 H 5.956917 3.517481 6.172723 4.900678 2.135508 43 H 2.456000 6.852620 11.165304 6.235823 6.767563 44 H 8.089604 6.460640 7.228103 4.644129 3.142907 45 H 4.452340 8.727701 12.731102 7.099042 8.021742 46 H 4.932975 7.473287 10.216613 4.011246 6.036261 47 H 6.797714 10.885879 14.595083 8.560936 9.684944 48 H 7.141816 9.929635 12.479748 6.259078 8.136130 6 7 8 9 10 6 N 0.000000 7 N 5.098455 0.000000 8 N 6.974433 2.262473 0.000000 9 N 7.636330 10.676519 12.658553 0.000000 10 C 3.249159 3.009416 4.533708 10.420300 0.000000 11 C 2.506805 4.490026 5.985447 10.084808 1.572045 12 C 3.593162 2.448464 3.626370 10.453666 1.555446 13 C 4.698150 3.477807 4.467023 11.872807 1.542259 14 C 3.052307 5.433110 7.082828 10.153709 2.571764 15 C 1.300055 4.921687 6.533677 8.898436 2.578751 16 C 5.543381 4.375029 4.765119 12.970036 2.584346 17 C 5.535939 3.760097 4.783289 12.278010 2.560858 18 C 1.385024 6.018634 7.787396 6.882992 4.475638 19 C 6.878599 5.305388 5.328355 14.273674 3.878963 20 C 6.873369 4.796067 5.340807 13.637564 3.858695 21 C 6.070635 2.209397 1.328131 12.269522 3.630623 22 C 2.321455 6.531955 8.008859 7.792432 4.860263 23 C 7.428728 5.454727 5.573858 14.553278 4.345751 24 C 2.464103 6.715673 8.614357 5.409020 5.581996 25 C 6.409128 1.327000 1.359031 11.698468 4.164437 26 C 3.757355 7.901347 9.688343 4.843333 6.876449 27 C 2.844472 6.502899 8.581157 4.844420 5.638893 28 C 4.895239 8.750514 10.601834 3.518744 7.975644 29 C 4.232472 7.506291 9.596575 3.519229 6.932407 30 C 5.092595 8.580004 10.566022 2.596032 8.007108 31 C 6.490143 9.706125 11.694843 1.164472 9.325593 32 H 3.335741 5.007061 6.147883 10.970656 2.149370 33 H 2.965513 2.747446 4.171578 9.478432 2.167813 34 H 4.085020 3.319578 3.932465 11.147093 2.199076 35 H 2.834532 5.339969 7.227670 9.380922 2.852547 36 H 4.090263 5.571840 7.051216 11.123773 2.787757 37 H 3.280700 6.433172 8.039562 10.195960 3.518777 38 H 3.803060 1.944214 4.079494 9.740928 1.948002 39 H 5.318741 3.595028 4.999815 11.586673 2.725761 40 H 7.604996 6.141639 5.889097 15.107636 4.739737 41 H 7.618668 5.366681 5.920279 14.053912 4.728594 42 H 6.427182 3.238968 2.155169 12.885838 4.035549 43 H 3.364634 7.398096 8.759769 7.760711 5.881922 44 H 7.111021 2.106124 2.154417 11.845920 5.001358 45 H 4.119187 8.322860 9.954863 5.643426 7.171037 46 H 2.466309 5.756591 7.919394 5.660833 4.856280 47 H 5.860313 9.701382 11.476045 3.501919 8.954881 48 H 4.860144 7.631332 9.781237 3.502752 7.253579 11 12 13 14 15 11 C 0.000000 12 C 2.561582 0.000000 13 C 2.542574 2.544873 0.000000 14 C 1.539815 3.930364 3.090205 0.000000 15 C 1.512634 2.933641 3.900755 2.499075 0.000000 16 C 3.170389 3.120563 1.398498 3.830247 4.511229 17 C 3.595320 3.655569 1.400504 3.660356 4.952916 18 C 3.694653 4.486573 5.951541 4.304433 2.232255 19 C 4.454626 4.424964 2.458267 4.852841 5.851878 20 C 4.770601 4.823413 2.447708 4.713353 6.206291 21 C 4.944409 2.546998 3.670324 6.172916 5.475102 22 C 3.934156 4.642313 6.243505 4.769810 2.452281 23 C 5.092990 5.107425 2.803546 5.200376 6.558886 24 C 4.962180 5.600004 7.086872 5.364473 3.597798 25 C 5.686716 3.498678 4.298119 6.630690 6.184510 26 C 6.196202 6.747295 8.387963 6.638640 4.748631 27 C 5.245730 5.839586 7.098763 5.422609 4.137983 28 C 7.390676 7.871844 9.492625 7.720392 5.998688 29 C 6.610863 7.106379 8.370155 6.698593 5.526361 30 C 7.576320 8.035926 9.492175 7.753473 6.331354 31 C 8.953364 9.357263 10.792558 9.063644 7.744523 32 H 1.093111 2.828981 2.647260 2.153521 2.110777 33 H 2.802091 1.091776 3.480457 4.168238 2.592180 34 H 2.786449 1.089089 2.834990 4.261810 3.162584 35 H 2.176411 4.216912 3.560440 1.090710 2.764336 36 H 2.180681 4.265973 2.718427 1.092652 3.454249 37 H 2.170672 4.724895 4.032021 1.093269 2.722338 38 H 3.239167 2.426968 2.754005 3.808959 3.775101 39 H 3.791271 3.889520 2.135152 3.684689 4.987715 40 H 5.160466 5.108336 3.433411 5.622354 6.486670 41 H 5.656029 5.729693 3.432405 5.424115 7.065951 42 H 5.135890 2.884956 3.968118 6.448364 5.663720 43 H 4.968035 5.526536 7.247690 5.806359 3.511817 44 H 6.535650 4.482652 5.101058 7.350012 7.020163 45 H 6.382289 6.931364 8.657901 6.938727 4.879188 46 H 4.595817 5.234982 6.253106 4.671708 3.732142 47 H 8.328833 8.776253 10.476609 8.691496 6.894316 48 H 7.072257 7.528915 8.614597 7.031016 6.154966 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.679528 6.870504 0.000000 19 C 1.387826 2.791108 8.041268 0.000000 20 C 2.762593 1.394982 8.206181 2.430538 0.000000 21 C 3.828328 4.342087 6.862964 4.593959 5.035635 22 C 6.703259 7.352201 1.374930 8.055538 8.617107 23 C 2.371156 2.391562 8.695391 1.389488 1.388630 24 C 7.954116 7.850766 1.474157 9.309094 9.221676 25 C 4.979508 4.406892 7.280406 5.664763 5.153164 26 C 9.172708 9.214314 2.517173 10.540976 10.581409 27 C 8.153348 7.631245 2.491061 9.460821 9.006959 28 C 10.369743 10.210520 3.789719 11.731368 11.591455 29 C 9.476279 8.801525 3.773284 10.767149 10.167658 30 C 10.513750 10.033121 4.286984 11.842025 11.411296 31 C 11.860791 11.252229 5.718527 13.175077 12.621341 32 H 2.749377 3.875284 4.322209 3.983093 4.843632 33 H 4.150628 4.512552 3.657574 5.485842 5.770231 34 H 2.899647 4.129401 4.834596 4.175408 5.123345 35 H 4.564589 3.869660 4.130210 5.585733 5.017992 36 H 3.363573 3.040377 5.372041 4.149279 3.879388 37 H 4.544458 4.663835 4.311416 5.509534 5.608115 38 H 4.047362 2.922783 4.970848 5.107802 4.248049 39 H 3.357201 1.083074 6.672562 3.874142 2.149216 40 H 2.155454 3.874025 8.686285 1.082979 3.416579 41 H 3.846297 2.168099 8.977974 3.405788 1.083788 42 H 3.750512 4.822349 7.142099 4.440969 5.392296 43 H 7.624899 8.393477 2.219480 8.965586 9.644752 44 H 5.870805 4.967839 7.981161 6.456755 5.625084 45 H 9.298254 9.606761 2.749100 10.667740 10.947180 46 H 7.391635 6.672413 2.680825 8.655375 8.037473 47 H 11.300822 11.240267 4.663528 12.670680 12.619603 48 H 9.811778 8.879907 4.639968 11.049258 10.214294 21 22 23 24 25 21 C 0.000000 22 C 6.946254 0.000000 23 C 5.123307 8.899174 0.000000 24 C 7.838522 2.544256 9.851059 0.000000 25 C 2.099108 7.726118 5.715382 7.950760 0.000000 26 C 8.900310 3.034914 11.157592 1.407239 9.084520 27 C 7.972649 3.786178 9.812113 1.406538 7.725955 28 C 9.926153 4.420944 12.264754 2.432150 9.894014 29 C 9.100625 4.970390 11.049279 2.432581 8.657914 30 C 10.023600 5.233142 12.223154 2.812988 9.705758 31 C 11.243340 6.640959 13.495952 4.244548 10.772712 32 H 4.988820 4.227191 4.859972 5.705437 6.084183 33 H 3.206982 3.879817 6.149845 4.676375 3.884412 34 H 2.655743 4.679490 5.113908 6.090112 4.153204 35 H 6.451908 4.891152 5.747348 4.940511 6.579695 36 H 6.204487 5.794171 4.340931 6.430176 6.652078 37 H 7.052518 4.628125 5.957004 5.382873 7.645643 38 H 3.699551 5.724085 5.154304 5.652721 3.167751 39 H 4.712864 7.344044 3.376361 7.484034 4.330708 40 H 5.109776 8.549462 2.165295 10.018413 6.415538 41 H 5.812825 9.491202 2.147141 9.898159 5.614241 42 H 1.080727 7.019847 5.203438 8.234518 3.157943 43 H 7.692678 1.079872 9.872156 2.951489 8.539897 44 H 3.143979 8.540982 6.319430 8.508768 1.081205 45 H 9.074318 2.737546 11.401614 2.167524 9.485892 46 H 7.355329 4.053384 8.908925 2.150416 7.001300 47 H 10.786808 5.078983 13.254387 3.414168 10.814981 48 H 9.406597 5.911352 11.200059 3.414841 8.733959 26 27 28 29 30 26 C 0.000000 27 C 2.419062 0.000000 28 C 1.387634 2.794262 0.000000 29 C 2.794671 1.388673 2.431551 0.000000 30 C 2.418737 2.418407 1.406630 1.405429 0.000000 31 C 3.727404 3.727898 2.459455 2.459244 1.431560 32 H 6.829438 6.162428 8.100387 7.544572 8.420638 33 H 5.770534 4.970119 6.868806 6.209372 7.064925 34 H 7.131142 6.533740 8.346153 7.840498 8.667024 35 H 6.274931 4.744858 7.222245 5.934638 7.082907 36 H 7.721366 6.414016 8.788179 7.659459 8.768189 37 H 6.536318 5.596200 7.643332 6.852959 7.788403 38 H 6.988101 5.291021 7.839118 6.365577 7.574303 39 H 8.877034 7.085235 9.765638 8.162974 9.454269 40 H 11.191197 10.279261 12.430601 11.613110 12.631598 41 H 11.282862 9.554224 12.220904 10.637847 11.933920 42 H 9.228534 8.530575 10.335164 9.715162 10.563703 43 H 2.925149 4.328991 4.263545 5.331312 5.310939 44 H 9.640042 8.132866 10.336149 8.940627 10.020663 45 H 1.084378 3.408599 2.132120 3.878940 3.394195 46 H 3.398002 1.083210 3.877428 2.147451 3.402432 47 H 2.148277 3.878613 1.084356 3.414203 2.162177 48 H 3.879141 2.149800 3.414299 1.084475 2.160864 31 32 33 34 35 31 C 0.000000 32 H 9.823794 0.000000 33 H 8.382263 3.254278 0.000000 34 H 10.027308 2.625798 1.777967 0.000000 35 H 8.328394 3.063684 4.291079 4.775511 0.000000 36 H 10.052425 2.499652 4.736679 4.550032 1.775377 37 H 9.103178 2.478176 4.868420 4.902892 1.773616 38 H 8.740014 4.050934 2.621232 3.475248 3.513079 39 H 10.604461 4.337996 4.555697 4.590926 3.577382 40 H 13.991519 4.505040 6.160224 4.655824 6.451290 41 H 13.081595 5.823786 6.624747 6.122147 5.582066 42 H 11.830050 4.952826 3.589382 2.556365 6.884034 43 H 6.648219 5.160286 4.727021 5.468896 5.944046 44 H 10.988704 7.017225 4.780767 5.205783 7.179503 45 H 4.589590 6.861021 5.972732 7.154994 6.734326 46 H 4.603853 5.598822 4.483960 6.026364 3.895224 47 H 2.682130 8.976536 7.755258 9.185517 8.238772 48 H 2.681790 8.072588 6.696404 8.357697 6.152780 36 37 38 39 40 36 H 0.000000 37 H 1.771389 0.000000 38 H 4.018581 4.841919 0.000000 39 H 3.206151 4.744221 2.433694 0.000000 40 H 4.945666 6.148169 6.085701 4.957034 0.000000 41 H 4.553474 6.318931 4.794818 2.499067 4.304689 42 H 6.463660 7.227870 4.528227 5.371420 4.740811 43 H 6.825242 5.582816 6.723761 8.406492 9.391636 44 H 7.343748 8.395811 3.694742 4.727097 7.242797 45 H 8.025254 6.740908 7.516097 9.380880 11.228989 46 H 5.591954 4.993061 4.379706 6.069628 9.526840 47 H 9.770228 8.553020 8.869193 10.822159 13.331712 48 H 7.909441 7.270478 6.445657 8.135063 11.953546 41 42 43 44 45 41 H 0.000000 42 H 6.258980 0.000000 43 H 10.537712 7.695363 0.000000 44 H 5.901158 4.173923 9.356043 0.000000 45 H 11.719385 9.280583 2.263084 10.124008 0.000000 46 H 8.538218 7.977523 4.802638 7.384069 4.302512 47 H 13.270760 11.148627 4.710800 11.263761 2.453619 48 H 10.581215 10.110787 6.352432 8.896697 4.963389 46 47 48 46 H 0.000000 47 H 4.961782 0.000000 48 H 2.478538 4.310481 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691221 0.0621410 0.0589296 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6103467311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000180 -0.000387 0.000768 Rot= 1.000000 0.000037 -0.000023 0.000017 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2801 2554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1637 727. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368732 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003053 0.000002430 0.000016517 2 9 -0.000037169 0.000000068 0.000037840 3 9 0.000069978 0.000011262 0.000014182 4 8 0.000041703 -0.000013847 0.000045393 5 7 -0.000081389 -0.000076012 -0.000168853 6 7 -0.000068031 0.000035684 0.000021766 7 7 0.000049402 0.000047788 0.000019799 8 7 0.000059352 -0.000059075 0.000052084 9 7 0.000021943 0.000038018 -0.000018894 10 6 0.000015377 0.000093238 -0.000069535 11 6 0.000012199 -0.000085099 0.000059227 12 6 0.000056649 0.000044601 0.000079950 13 6 -0.000031303 -0.000038118 -0.000010857 14 6 0.000003680 -0.000040039 -0.000056181 15 6 -0.000016011 -0.000025945 -0.000015483 16 6 -0.000095801 -0.000002254 -0.000034788 17 6 -0.000058034 0.000006937 -0.000049428 18 6 -0.000003378 -0.000047948 0.000042613 19 6 0.000098709 -0.000000749 0.000090587 20 6 0.000039295 0.000012957 0.000010487 21 6 -0.000031041 0.000075027 0.000156714 22 6 0.000040589 0.000012343 -0.000027817 23 6 -0.000103115 -0.000002062 -0.000066791 24 6 0.000045254 -0.000011859 0.000054973 25 6 -0.000023767 -0.000017982 -0.000047611 26 6 0.000041188 0.000000075 0.000045912 27 6 0.000044206 0.000054470 -0.000180087 28 6 0.000005245 -0.000034607 0.000093629 29 6 -0.000061412 0.000000426 -0.000024208 30 6 -0.000015750 0.000039139 -0.000059321 31 6 -0.000068401 -0.000073727 0.000049734 32 1 0.000058654 0.000035660 -0.000037344 33 1 -0.000006399 0.000017331 0.000030996 34 1 -0.000000724 0.000002360 -0.000041849 35 1 -0.000002930 -0.000006459 -0.000002969 36 1 0.000016495 0.000000480 0.000005355 37 1 -0.000018418 0.000016547 -0.000003165 38 1 -0.000011362 0.000016670 0.000002127 39 1 -0.000008141 0.000001460 0.000011339 40 1 -0.000017019 -0.000006769 0.000001273 41 1 -0.000016169 0.000003950 -0.000016020 42 1 -0.000003262 -0.000022611 -0.000014381 43 1 0.000017407 -0.000013595 -0.000000442 44 1 0.000007950 -0.000014493 -0.000001196 45 1 0.000007176 0.000013995 -0.000003677 46 1 0.000042155 0.000008195 0.000011519 47 1 -0.000003069 -0.000008236 0.000020649 48 1 -0.000015563 0.000010374 -0.000023771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180087 RMS 0.000046322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157903 RMS 0.000030352 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.58D-06 DEPred=-3.61D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 6.2931D-01 5.6927D-02 Trust test= 9.92D-01 RLast= 1.90D-02 DXMaxT set to 3.74D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00343 0.00481 0.00632 0.00715 Eigenvalues --- 0.00939 0.01073 0.01170 0.01460 0.01533 Eigenvalues --- 0.01580 0.01650 0.01662 0.01732 0.01744 Eigenvalues --- 0.01902 0.02013 0.02020 0.02085 0.02091 Eigenvalues --- 0.02111 0.02118 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02447 Eigenvalues --- 0.02499 0.02891 0.03224 0.03784 0.04762 Eigenvalues --- 0.04903 0.05085 0.05464 0.05508 0.05615 Eigenvalues --- 0.05800 0.06682 0.07573 0.09367 0.12857 Eigenvalues --- 0.14862 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16020 0.16045 0.16134 0.17023 Eigenvalues --- 0.17273 0.18552 0.18956 0.21921 0.22309 Eigenvalues --- 0.22618 0.23040 0.23192 0.23584 0.23899 Eigenvalues --- 0.24094 0.24419 0.24707 0.24887 0.24958 Eigenvalues --- 0.24999 0.25000 0.25012 0.25079 0.25444 Eigenvalues --- 0.25910 0.26747 0.27648 0.28174 0.28959 Eigenvalues --- 0.30343 0.30982 0.31846 0.32959 0.34418 Eigenvalues --- 0.34521 0.34607 0.34654 0.34800 0.35035 Eigenvalues --- 0.35254 0.35363 0.35431 0.35438 0.35534 Eigenvalues --- 0.35590 0.35624 0.35657 0.35870 0.35998 Eigenvalues --- 0.36043 0.38435 0.40618 0.41121 0.41808 Eigenvalues --- 0.42367 0.42432 0.43430 0.44701 0.45176 Eigenvalues --- 0.45756 0.46117 0.46520 0.46861 0.46969 Eigenvalues --- 0.47091 0.47567 0.47857 0.48450 0.50766 Eigenvalues --- 0.51499 0.52177 0.53731 0.54804 0.58881 Eigenvalues --- 0.61346 0.64477 1.25213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.83440970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55256 -0.21632 -0.21287 -0.05982 0.00016 RFO-DIIS coefs: -0.02595 -0.03776 Iteration 1 RMS(Cart)= 0.00287369 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33797 0.00003 -0.00069 0.00047 -0.00022 3.33775 R2 3.25773 0.00002 -0.00010 0.00019 0.00009 3.25782 R3 2.57285 0.00002 -0.00023 0.00022 -0.00001 2.57283 R4 2.54993 -0.00007 0.00036 -0.00040 -0.00004 2.54990 R5 2.67590 -0.00002 0.00043 -0.00036 0.00007 2.67598 R6 1.84886 0.00002 0.00011 -0.00005 0.00006 1.84892 R7 2.57551 0.00000 0.00022 -0.00015 0.00006 2.57557 R8 2.75625 -0.00003 0.00040 -0.00041 -0.00001 2.75624 R9 2.54539 0.00005 -0.00035 0.00033 -0.00002 2.54537 R10 2.45675 -0.00000 0.00025 -0.00019 0.00006 2.45681 R11 2.61732 0.00006 -0.00009 0.00012 0.00002 2.61734 R12 2.50767 -0.00003 -0.00003 -0.00002 -0.00005 2.50761 R13 2.50980 -0.00005 0.00033 -0.00036 -0.00004 2.50977 R14 2.56820 0.00004 -0.00008 0.00011 0.00003 2.56822 R15 2.20053 0.00004 -0.00002 0.00002 -0.00000 2.20053 R16 2.97073 0.00011 -0.00020 0.00052 0.00032 2.97106 R17 2.93937 0.00003 -0.00011 0.00005 -0.00006 2.93930 R18 2.91445 0.00016 -0.00036 0.00078 0.00043 2.91487 R19 2.90983 0.00006 -0.00005 0.00025 0.00020 2.91003 R20 2.85846 0.00003 0.00017 -0.00002 0.00016 2.85862 R21 2.06568 -0.00007 0.00008 -0.00019 -0.00012 2.06557 R22 2.06316 0.00000 -0.00000 0.00003 0.00003 2.06318 R23 2.05808 -0.00004 0.00010 -0.00018 -0.00008 2.05800 R24 2.64278 0.00008 0.00009 0.00015 0.00024 2.64301 R25 2.64657 0.00006 -0.00022 0.00023 0.00001 2.64658 R26 2.06114 -0.00000 -0.00004 -0.00001 -0.00004 2.06110 R27 2.06481 -0.00002 0.00005 -0.00009 -0.00004 2.06477 R28 2.06598 -0.00002 0.00003 -0.00007 -0.00004 2.06594 R29 2.62261 -0.00006 0.00006 -0.00018 -0.00011 2.62250 R30 2.63613 -0.00002 0.00016 -0.00012 0.00004 2.63617 R31 2.04671 -0.00001 0.00002 -0.00004 -0.00002 2.04670 R32 2.59824 -0.00003 0.00008 -0.00011 -0.00003 2.59821 R33 2.78575 0.00005 -0.00003 0.00019 0.00016 2.78591 R34 2.62575 0.00006 -0.00008 0.00018 0.00011 2.62586 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04657 R36 2.62413 0.00000 -0.00013 0.00006 -0.00007 2.62406 R37 2.04806 0.00002 -0.00005 0.00009 0.00004 2.04810 R38 2.04228 -0.00001 0.00005 -0.00004 0.00001 2.04229 R39 2.04066 0.00001 -0.00001 0.00004 0.00003 2.04069 R40 2.65930 0.00003 0.00000 0.00004 0.00004 2.65934 R41 2.65797 0.00015 -0.00015 0.00042 0.00027 2.65824 R42 2.04318 -0.00001 0.00006 -0.00005 0.00001 2.04319 R43 2.62225 -0.00006 0.00000 -0.00015 -0.00015 2.62210 R44 2.04918 -0.00001 0.00004 -0.00001 0.00002 2.04920 R45 2.62421 -0.00008 0.00010 -0.00023 -0.00013 2.62408 R46 2.04697 -0.00004 0.00003 -0.00013 -0.00010 2.04687 R47 2.65814 0.00009 -0.00006 0.00023 0.00017 2.65832 R48 2.04914 0.00001 -0.00000 0.00004 0.00004 2.04918 R49 2.65588 0.00004 -0.00005 0.00009 0.00003 2.65591 R50 2.04936 0.00002 -0.00002 0.00009 0.00007 2.04943 R51 2.70526 -0.00006 0.00007 -0.00017 -0.00010 2.70516 A1 1.55794 0.00002 0.00023 -0.00009 0.00015 1.55809 A2 1.87591 -0.00001 -0.00018 -0.00012 -0.00029 1.87562 A3 2.10087 0.00003 0.00048 -0.00028 0.00019 2.10107 A4 1.90653 0.00005 -0.00013 0.00039 0.00026 1.90678 A5 2.27555 -0.00008 -0.00032 -0.00008 -0.00040 2.27515 A6 1.96241 0.00002 -0.00006 0.00016 0.00010 1.96252 A7 1.79290 -0.00003 0.00039 -0.00046 -0.00007 1.79283 A8 1.79294 0.00004 0.00035 -0.00003 0.00031 1.79326 A9 1.87067 -0.00002 -0.00002 0.00000 -0.00002 1.87065 A10 1.90409 -0.00000 0.00010 -0.00055 -0.00044 1.90365 A11 1.93027 0.00001 -0.00006 0.00018 0.00012 1.93039 A12 1.91950 -0.00001 0.00041 -0.00037 0.00004 1.91954 A13 1.91030 0.00003 -0.00003 0.00028 0.00025 1.91055 A14 1.92818 -0.00001 -0.00039 0.00043 0.00004 1.92822 A15 1.94544 0.00001 -0.00005 0.00019 0.00014 1.94558 A16 1.97961 -0.00000 0.00038 -0.00028 0.00010 1.97971 A17 1.85194 -0.00000 0.00018 -0.00021 -0.00003 1.85191 A18 1.91827 0.00000 0.00006 0.00004 0.00010 1.91837 A19 1.89480 0.00000 -0.00039 0.00035 -0.00004 1.89476 A20 1.86926 -0.00001 -0.00022 -0.00008 -0.00030 1.86896 A21 1.95471 -0.00001 0.00024 -0.00047 -0.00023 1.95448 A22 1.88893 0.00000 0.00005 -0.00000 0.00005 1.88898 A23 1.87335 -0.00001 -0.00038 0.00020 -0.00019 1.87317 A24 1.89689 0.00002 0.00030 0.00004 0.00034 1.89723 A25 1.94246 -0.00001 -0.00022 0.00014 -0.00007 1.94238 A26 1.90635 -0.00000 0.00001 0.00009 0.00010 1.90645 A27 2.14540 0.00006 -0.00054 0.00054 -0.00000 2.14539 A28 2.10999 -0.00002 0.00033 -0.00027 0.00006 2.11005 A29 2.02779 -0.00004 0.00021 -0.00026 -0.00005 2.02774 A30 1.92851 0.00001 0.00007 -0.00002 0.00005 1.92856 A31 1.93240 -0.00000 0.00000 0.00001 0.00001 1.93242 A32 1.91797 -0.00001 0.00005 -0.00010 -0.00005 1.91792 A33 1.89905 -0.00000 -0.00007 0.00009 0.00002 1.89907 A34 1.89549 0.00000 -0.00005 0.00009 0.00004 1.89553 A35 1.88954 -0.00000 0.00000 -0.00008 -0.00007 1.88947 A36 1.97878 -0.00003 -0.00002 -0.00010 -0.00012 1.97866 A37 2.10650 0.00004 0.00007 0.00017 0.00023 2.10673 A38 2.19726 -0.00001 -0.00006 -0.00004 -0.00010 2.19716 A39 2.08111 0.00005 -0.00011 0.00026 0.00015 2.08126 A40 2.04079 -0.00006 0.00027 -0.00040 -0.00013 2.04066 A41 2.16128 0.00002 -0.00016 0.00015 -0.00001 2.16127 A42 2.13332 0.00002 -0.00008 0.00014 0.00005 2.13337 A43 2.05955 -0.00001 0.00024 -0.00028 -0.00004 2.05951 A44 2.09029 -0.00001 -0.00016 0.00015 -0.00001 2.09028 A45 1.99870 -0.00000 0.00005 -0.00005 -0.00000 1.99869 A46 2.07713 0.00008 -0.00001 0.00027 0.00026 2.07738 A47 2.20736 -0.00007 -0.00003 -0.00022 -0.00025 2.20711 A48 2.04632 0.00001 -0.00007 0.00008 0.00001 2.04633 A49 2.11141 0.00001 -0.00003 0.00011 0.00007 2.11149 A50 2.12545 -0.00002 0.00010 -0.00019 -0.00008 2.12536 A51 2.06724 0.00000 -0.00011 0.00007 -0.00003 2.06721 A52 2.12065 0.00001 -0.00010 0.00014 0.00004 2.12069 A53 2.09530 -0.00001 0.00021 -0.00022 -0.00001 2.09529 A54 1.92936 -0.00006 -0.00012 -0.00023 -0.00035 1.92900 A55 2.14367 0.00002 0.00010 0.00004 0.00014 2.14381 A56 2.21014 0.00004 0.00002 0.00020 0.00022 2.21036 A57 1.92692 -0.00000 -0.00020 0.00008 -0.00012 1.92680 A58 2.10445 0.00001 0.00004 0.00007 0.00011 2.10456 A59 2.25181 -0.00001 0.00016 -0.00015 0.00001 2.25182 A60 2.06863 0.00000 -0.00015 0.00010 -0.00005 2.06858 A61 2.08415 -0.00000 -0.00006 0.00007 0.00000 2.08416 A62 2.13040 -0.00000 0.00021 -0.00017 0.00004 2.13045 A63 2.12478 -0.00009 0.00010 -0.00041 -0.00031 2.12447 A64 2.08896 0.00006 0.00001 0.00020 0.00021 2.08917 A65 2.06945 0.00003 -0.00011 0.00021 0.00010 2.06954 A66 2.00302 -0.00000 -0.00049 0.00034 -0.00015 2.00287 A67 2.12324 -0.00002 0.00025 -0.00029 -0.00004 2.12320 A68 2.15692 0.00002 0.00024 -0.00005 0.00019 2.15711 A69 2.11126 -0.00002 0.00005 -0.00010 -0.00006 2.11120 A70 2.10045 0.00002 0.00002 0.00008 0.00009 2.10055 A71 2.07145 0.00000 -0.00006 0.00003 -0.00003 2.07142 A72 2.11147 -0.00001 0.00007 -0.00011 -0.00004 2.11143 A73 2.07518 0.00002 0.00007 0.00002 0.00010 2.07528 A74 2.09653 -0.00001 -0.00014 0.00009 -0.00005 2.09648 A75 2.09270 -0.00003 0.00007 -0.00013 -0.00005 2.09265 A76 2.09787 -0.00001 -0.00005 -0.00003 -0.00008 2.09779 A77 2.09261 0.00004 -0.00002 0.00015 0.00013 2.09274 A78 2.09243 -0.00004 0.00004 -0.00014 -0.00010 2.09233 A79 2.09868 0.00000 -0.00005 0.00001 -0.00004 2.09864 A80 2.09207 0.00004 0.00001 0.00013 0.00014 2.09221 A81 2.08905 0.00007 -0.00012 0.00028 0.00016 2.08921 A82 2.09648 -0.00004 0.00011 -0.00021 -0.00010 2.09638 A83 2.09765 -0.00003 0.00001 -0.00007 -0.00006 2.09759 A84 3.14114 0.00003 -0.00020 0.00209 0.00189 3.14303 A85 3.14179 -0.00004 0.00044 -0.00286 -0.00243 3.13936 D1 0.00682 -0.00001 0.00016 -0.00060 -0.00044 0.00639 D2 3.11205 -0.00000 -0.00029 0.00011 -0.00018 3.11187 D3 -0.00375 0.00000 0.00014 0.00006 0.00020 -0.00355 D4 3.13260 0.00001 0.00012 0.00049 0.00061 3.13321 D5 -2.79674 0.00001 -0.00292 0.00097 -0.00194 -2.79868 D6 -0.71899 -0.00001 -0.00238 0.00023 -0.00215 -0.72114 D7 1.40520 -0.00002 -0.00283 0.00053 -0.00230 1.40290 D8 3.11947 -0.00000 0.00133 -0.00007 0.00126 3.12072 D9 -0.00121 -0.00003 0.00003 -0.00120 -0.00117 -0.00238 D10 -0.99028 -0.00002 0.00260 -0.00019 0.00241 -0.98787 D11 1.10040 0.00001 0.00314 -0.00042 0.00273 1.10313 D12 -3.12725 0.00000 0.00298 -0.00021 0.00277 -3.12448 D13 2.12539 0.00002 0.00422 0.00121 0.00542 2.13082 D14 -2.06711 0.00004 0.00476 0.00098 0.00574 -2.06137 D15 -0.01158 0.00004 0.00460 0.00119 0.00579 -0.00579 D16 -0.00353 0.00002 0.00012 0.00063 0.00075 -0.00278 D17 -3.13793 0.00001 -0.00021 0.00033 0.00012 -3.13782 D18 -3.12143 -0.00001 -0.00137 -0.00063 -0.00200 -3.12344 D19 0.02734 -0.00003 -0.00170 -0.00094 -0.00264 0.02471 D20 -0.00788 0.00001 -0.00042 0.00096 0.00054 -0.00734 D21 -3.11087 0.00001 0.00006 0.00020 0.00026 -3.11060 D22 0.00499 -0.00001 0.00055 -0.00093 -0.00039 0.00460 D23 -3.13346 -0.00001 0.00003 -0.00045 -0.00042 -3.13389 D24 0.00564 0.00003 -0.00017 0.00142 0.00125 0.00689 D25 -3.14019 0.00001 0.00011 0.00037 0.00047 -3.13972 D26 0.00647 0.00000 -0.00020 0.00022 0.00002 0.00649 D27 3.14054 0.00002 0.00014 0.00053 0.00068 3.14122 D28 -0.00770 -0.00002 0.00024 -0.00106 -0.00083 -0.00852 D29 3.13823 -0.00000 -0.00004 0.00001 -0.00003 3.13819 D30 -0.92683 -0.00002 -0.00111 -0.00002 -0.00113 -0.92796 D31 1.24939 -0.00001 -0.00078 -0.00002 -0.00080 1.24859 D32 -2.98650 -0.00002 -0.00073 -0.00042 -0.00114 -2.98764 D33 -2.99461 -0.00000 -0.00145 0.00084 -0.00061 -2.99522 D34 -0.81839 0.00001 -0.00112 0.00083 -0.00029 -0.81867 D35 1.22891 -0.00000 -0.00107 0.00044 -0.00063 1.22828 D36 1.16722 0.00000 -0.00121 0.00036 -0.00085 1.16637 D37 -2.93974 0.00001 -0.00088 0.00035 -0.00053 -2.94027 D38 -0.89244 -0.00000 -0.00083 -0.00004 -0.00087 -0.89331 D39 1.14644 0.00003 -0.00031 0.00048 0.00017 1.14661 D40 -0.93957 0.00002 -0.00072 0.00074 0.00003 -0.93955 D41 -3.03963 0.00001 -0.00079 0.00051 -0.00028 -3.03990 D42 -3.08966 0.00000 -0.00004 -0.00005 -0.00009 -3.08975 D43 1.10751 -0.00001 -0.00044 0.00021 -0.00023 1.10728 D44 -0.99254 -0.00002 -0.00052 -0.00002 -0.00054 -0.99308 D45 -0.97902 0.00002 -0.00006 0.00034 0.00028 -0.97874 D46 -3.06503 0.00001 -0.00046 0.00060 0.00014 -3.06490 D47 1.11810 0.00000 -0.00054 0.00037 -0.00017 1.11793 D48 -3.10387 0.00002 -0.00056 0.00088 0.00032 -3.10354 D49 0.04270 0.00001 -0.00063 0.00030 -0.00033 0.04236 D50 1.12218 0.00002 -0.00048 0.00060 0.00012 1.12230 D51 -2.01444 0.00001 -0.00055 0.00001 -0.00054 -2.01497 D52 -0.99392 0.00002 -0.00072 0.00060 -0.00012 -0.99405 D53 2.15264 0.00001 -0.00080 0.00002 -0.00078 2.15186 D54 1.12756 0.00000 0.00026 0.00065 0.00091 1.12847 D55 -0.97767 -0.00000 0.00030 0.00054 0.00084 -0.97683 D56 -3.06419 0.00001 0.00026 0.00069 0.00096 -3.06323 D57 -1.08263 -0.00000 -0.00024 0.00084 0.00060 -1.08203 D58 3.09532 -0.00001 -0.00020 0.00073 0.00053 3.09585 D59 1.00881 0.00000 -0.00024 0.00088 0.00065 1.00945 D60 -3.12192 0.00001 0.00021 0.00072 0.00093 -3.12099 D61 1.05603 -0.00000 0.00025 0.00061 0.00086 1.05689 D62 -1.03048 0.00001 0.00022 0.00076 0.00098 -1.02951 D63 1.96190 -0.00001 -0.00063 -0.00017 -0.00080 1.96110 D64 -1.22090 -0.00000 -0.00115 0.00064 -0.00051 -1.22141 D65 -2.13047 0.00000 -0.00037 -0.00009 -0.00046 -2.13093 D66 0.96992 0.00001 -0.00089 0.00072 -0.00017 0.96975 D67 -0.07526 0.00000 -0.00092 0.00030 -0.00062 -0.07588 D68 3.02512 0.00001 -0.00144 0.00111 -0.00033 3.02479 D69 -0.00104 0.00000 -0.00017 -0.00023 -0.00040 -0.00144 D70 3.14151 -0.00001 -0.00021 -0.00021 -0.00041 3.14110 D71 3.13580 0.00002 -0.00010 0.00033 0.00023 3.13603 D72 -0.00483 0.00001 -0.00014 0.00035 0.00022 -0.00462 D73 3.14133 0.00001 0.00013 0.00027 0.00039 -3.14146 D74 0.00729 0.00001 0.00025 0.00005 0.00030 0.00760 D75 0.00438 -0.00001 0.00006 -0.00028 -0.00022 0.00416 D76 -3.12965 -0.00001 0.00019 -0.00050 -0.00031 -3.12996 D77 -3.13874 -0.00001 0.00008 -0.00017 -0.00009 -3.13883 D78 0.00298 -0.00001 0.00000 -0.00009 -0.00009 0.00289 D79 0.00191 -0.00000 0.00011 -0.00019 -0.00008 0.00183 D80 -3.13955 0.00000 0.00003 -0.00011 -0.00008 -3.13963 D81 -0.00114 0.00000 0.00003 0.00006 0.00009 -0.00105 D82 -3.14133 0.00000 -0.00001 0.00003 0.00002 -3.14131 D83 3.13277 0.00000 -0.00009 0.00028 0.00018 3.13295 D84 -0.00743 0.00000 -0.00013 0.00025 0.00011 -0.00731 D85 0.00029 0.00000 -0.00041 0.00046 0.00005 0.00033 D86 -3.13549 -0.00000 -0.00039 -0.00001 -0.00040 -3.13590 D87 3.13846 0.00000 0.00015 -0.00007 0.00009 3.13855 D88 0.00268 -0.00001 0.00018 -0.00054 -0.00036 0.00232 D89 -3.05525 -0.00003 -0.00199 -0.00180 -0.00379 -3.05903 D90 0.08688 -0.00003 -0.00194 -0.00174 -0.00368 0.08320 D91 0.08990 -0.00002 -0.00258 -0.00125 -0.00383 0.08607 D92 -3.05116 -0.00002 -0.00253 -0.00119 -0.00372 -3.05488 D93 -3.14133 -0.00000 0.00013 -0.00008 0.00004 -3.14129 D94 0.00170 -0.00000 -0.00000 -0.00006 -0.00006 0.00164 D95 0.00013 -0.00000 0.00020 -0.00016 0.00004 0.00017 D96 -3.14002 -0.00001 0.00007 -0.00014 -0.00007 -3.14009 D97 3.14098 0.00000 -0.00020 0.00014 -0.00005 3.14093 D98 -0.00207 0.00000 -0.00006 0.00012 0.00006 -0.00201 D99 -0.00199 0.00000 -0.00016 0.00017 0.00002 -0.00197 D100 3.13815 0.00000 -0.00003 0.00015 0.00013 3.13828 D101 -3.13702 -0.00000 -0.00011 -0.00010 -0.00021 -3.13723 D102 0.01095 -0.00001 -0.00024 -0.00026 -0.00050 0.01045 D103 0.00404 -0.00000 -0.00016 -0.00016 -0.00032 0.00373 D104 -3.13117 -0.00001 -0.00029 -0.00031 -0.00060 -3.13177 D105 3.13801 0.00000 0.00009 0.00008 0.00018 3.13818 D106 -0.00160 0.00000 0.00007 0.00004 0.00012 -0.00148 D107 -0.00307 0.00000 0.00014 0.00014 0.00028 -0.00279 D108 3.14051 0.00000 0.00012 0.00010 0.00022 3.14073 D109 -0.00231 0.00000 0.00007 0.00005 0.00012 -0.00219 D110 -3.14073 -0.00000 -0.00002 0.00001 -0.00001 -3.14074 D111 3.13301 0.00001 0.00020 0.00020 0.00040 3.13341 D112 -0.00541 0.00000 0.00011 0.00016 0.00027 -0.00514 D113 0.00037 -0.00000 -0.00004 -0.00000 -0.00004 0.00033 D114 -3.14004 -0.00000 -0.00006 -0.00003 -0.00008 -3.14012 D115 3.13995 0.00000 -0.00002 0.00004 0.00002 3.13997 D116 -0.00046 -0.00000 -0.00004 0.00001 -0.00002 -0.00048 D117 -0.00047 0.00000 0.00003 0.00009 0.00013 -0.00034 D118 -3.14097 0.00000 -0.00002 0.00006 0.00004 -3.14093 D119 3.13796 0.00000 0.00012 0.00013 0.00025 3.13822 D120 -0.00254 0.00000 0.00007 0.00010 0.00017 -0.00237 D121 0.00143 -0.00000 -0.00005 -0.00012 -0.00017 0.00126 D122 -3.14126 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D123 -3.14134 -0.00000 -0.00003 -0.00009 -0.00012 -3.14146 D124 -0.00084 -0.00000 0.00002 -0.00006 -0.00004 -0.00088 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.016356 0.000006 NO RMS Displacement 0.002873 0.000004 NO Predicted change in Energy=-8.844013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764530 -1.772625 2.577581 2 9 0 -3.577577 -1.136816 1.745496 3 9 0 -7.049167 -1.131838 -1.418389 4 8 0 -0.881888 0.269608 -1.280300 5 7 0 -2.120955 2.066416 0.704931 6 7 0 1.551385 -1.021252 0.243518 7 7 0 -1.796331 2.768715 -0.417115 8 7 0 -3.447532 3.819282 0.717818 9 7 0 8.664498 1.005366 -1.656598 10 6 0 -1.573518 -0.218881 -0.145282 11 6 0 -0.893273 -1.575748 0.264647 12 6 0 -1.442965 0.812082 1.012035 13 6 0 -3.058262 -0.468859 -0.480405 14 6 0 -0.817784 -2.550525 -0.925089 15 6 0 0.479771 -1.400018 0.874714 16 6 0 -3.987343 -0.911054 0.466917 17 6 0 -3.547342 -0.263784 -1.776621 18 6 0 2.666145 -0.991301 1.064944 19 6 0 -5.326816 -1.141375 0.186452 20 6 0 -4.884289 -0.480948 -2.110446 21 6 0 -3.105700 2.709163 1.361764 22 6 0 2.426765 -1.367582 2.365518 23 6 0 -5.751620 -0.916327 -1.117283 24 6 0 3.960919 -0.571568 0.498579 25 6 0 -2.623533 3.804883 -0.362841 26 6 0 5.147497 -0.613559 1.253992 27 6 0 4.025063 -0.114485 -0.830223 28 6 0 6.356907 -0.209808 0.706617 29 6 0 5.229783 0.291104 -1.389121 30 6 0 6.407167 0.247078 -0.622891 31 6 0 7.652558 0.663955 -1.192480 32 1 0 -1.532838 -2.015176 1.034465 33 1 0 -0.384465 1.026304 1.172327 34 1 0 -1.874868 0.427463 1.934831 35 1 0 -0.168641 -2.151285 -1.705358 36 1 0 -1.810762 -2.723076 -1.347065 37 1 0 -0.414742 -3.511239 -0.593770 38 1 0 -1.071587 1.226897 -1.350250 39 1 0 -2.850534 0.068165 -2.536423 40 1 0 -6.007105 -1.482278 0.957083 41 1 0 -5.250136 -0.318710 -3.117658 42 1 0 -3.528978 2.343549 2.286504 43 1 0 3.116231 -1.424448 3.194711 44 1 0 -2.624110 4.570958 -1.125823 45 1 0 5.132736 -0.969514 2.278189 46 1 0 3.115091 -0.080731 -1.416772 47 1 0 7.263864 -0.248103 1.299775 48 1 0 5.265349 0.642742 -2.414429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466600 0.000000 3 F 8.799560 4.697034 0.000000 4 O 4.665260 4.289546 6.326014 0.000000 5 N 5.154714 3.669498 6.246967 2.950414 0.000000 6 N 2.575180 5.345610 8.760347 3.147882 4.820028 7 N 6.012485 4.806547 6.618849 2.797646 1.362935 8 N 7.243591 5.063195 6.484501 4.814062 2.198298 9 N 9.383762 12.885324 15.860128 9.582088 11.091827 10 C 3.910827 2.904117 5.695351 1.416065 2.499026 11 C 2.852496 3.096944 6.397241 2.406726 3.868644 12 C 3.742282 2.982069 6.412121 2.421545 1.458539 13 C 5.066046 2.381279 4.152912 2.433469 2.951472 14 C 3.921421 4.092317 6.409849 2.843138 5.066692 15 C 1.766261 4.158078 7.874970 3.047270 4.336907 16 C 5.270437 1.361485 3.602484 3.753742 3.522127 17 C 6.310936 3.628829 3.625553 2.763238 3.690869 18 C 2.552386 6.282387 10.028658 4.436056 5.691710 19 C 6.574228 2.343176 2.354167 4.888724 4.564679 20 C 7.453535 4.123826 2.364170 4.155923 4.695895 21 C 6.045107 3.893774 6.167129 4.228152 1.346951 22 C 1.723965 6.040679 10.206215 5.188407 5.935625 23 C 7.539594 3.601469 1.349347 5.014709 5.039738 24 C 3.997710 7.661803 11.189757 5.227309 6.632550 25 C 7.157768 5.456709 6.713542 4.046385 2.101188 26 C 4.722893 8.754558 12.496753 6.599704 7.766216 27 C 4.999363 8.091948 11.136405 4.942495 6.699743 28 C 6.100621 10.031579 13.604728 7.521823 8.778117 29 C 6.319192 9.456975 12.361159 6.112678 7.846664 30 C 6.794230 10.354686 13.550172 7.318675 8.820541 31 C 8.221630 11.746932 14.812718 8.544003 10.054283 32 H 2.778117 2.336245 6.101367 3.316943 4.136891 33 H 3.336005 3.899176 7.469112 2.614459 2.077423 34 H 3.495702 2.319921 6.359943 3.368678 2.063826 35 H 4.399744 4.955642 6.961556 2.559320 5.235458 36 H 4.789397 3.898947 5.475219 3.134234 5.219784 37 H 3.804068 4.594952 7.096277 3.870963 5.975619 38 H 5.272221 4.631498 6.426488 0.978407 2.455552 39 H 6.527651 4.507260 4.507608 2.343927 3.877069 40 H 6.968885 2.577507 2.617550 5.860276 5.268679 41 H 8.409864 5.207400 2.604843 4.775311 5.485689 42 H 5.954983 3.522498 6.180314 4.902082 2.135581 43 H 2.456130 6.854927 11.166989 6.235423 6.768549 44 H 8.089445 6.460050 7.224169 4.643362 3.142858 45 H 4.451499 8.728190 12.731449 7.097462 8.019229 46 H 4.933811 7.477103 10.218463 4.014624 6.043843 47 H 6.796932 10.886933 14.595625 8.560262 9.684299 48 H 7.142235 9.933234 12.481528 6.262108 8.143386 6 7 8 9 10 6 N 0.000000 7 N 5.099753 0.000000 8 N 6.974590 2.262351 0.000000 9 N 7.636360 10.680573 12.659275 0.000000 10 C 3.249613 3.008200 4.534714 10.421124 0.000000 11 C 2.506844 4.489395 5.986314 10.084856 1.572216 12 C 3.594143 2.448622 3.626032 10.455609 1.555413 13 C 4.698729 3.475393 4.469387 11.873494 1.542485 14 C 3.052422 5.432302 7.084431 10.153478 2.572119 15 C 1.300088 4.922173 6.533714 8.898492 2.579045 16 C 5.544327 4.372956 4.767644 12.971162 2.584655 17 C 5.536401 3.756374 4.785773 12.278199 2.561106 18 C 1.385036 6.020623 7.787121 6.882856 4.476161 19 C 6.879487 5.302586 5.331246 14.274529 3.879212 20 C 6.873935 4.791990 5.343719 13.637622 3.858983 21 C 6.070825 2.209617 1.328111 12.269922 3.632108 22 C 2.321447 6.533493 8.007861 7.792151 4.860647 23 C 7.429447 5.451063 5.576954 14.553632 4.346004 24 C 2.464371 6.718772 8.614683 5.408804 5.582915 25 C 6.410085 1.326972 1.359046 11.701741 4.164198 26 C 3.757564 7.902475 9.685663 4.843733 6.876465 27 C 2.845036 6.509387 8.585489 4.843688 5.641290 28 C 4.895502 8.752694 10.600033 3.519433 7.976055 29 C 4.233013 7.513296 9.601199 3.518377 6.934849 30 C 5.092930 8.584775 10.567555 2.595977 8.008530 31 C 6.490479 9.711472 11.696893 1.164470 9.327191 32 H 3.335553 5.006209 6.148758 10.970467 2.149450 33 H 2.966932 2.748761 4.170094 9.480875 2.168046 34 H 4.086383 3.319530 3.931772 11.149464 2.198963 35 H 2.834358 5.339976 7.229840 9.380360 2.853367 36 H 4.090256 5.569989 7.053029 11.123315 2.787752 37 H 3.281272 6.432559 8.040810 10.196171 3.519024 38 H 3.804505 1.942471 4.079520 9.743422 1.947860 39 H 5.319003 3.591069 5.001737 11.586561 2.725935 40 H 7.606083 6.139217 5.891961 15.108793 4.740050 41 H 7.619171 5.362265 5.923111 14.053644 4.728901 42 H 6.426957 3.239196 2.155272 12.884861 4.037754 43 H 3.364647 7.400079 8.758692 7.760313 5.882405 44 H 7.112149 2.106079 2.154542 11.850225 5.000776 45 H 4.119300 8.321717 9.949287 5.644115 7.170112 46 H 2.467047 5.765476 7.926828 5.659773 4.859921 47 H 5.860533 9.702372 11.472414 3.503299 8.954796 48 H 4.860770 7.640441 9.788548 3.501431 7.256826 11 12 13 14 15 11 C 0.000000 12 C 2.561733 0.000000 13 C 2.543125 2.545068 0.000000 14 C 1.539923 3.930703 3.090440 0.000000 15 C 1.512717 2.934136 3.901421 2.499322 0.000000 16 C 3.171119 3.120931 1.398623 3.830359 4.512260 17 C 3.596123 3.655474 1.400510 3.661253 4.953609 18 C 3.694795 4.487735 5.952301 4.304552 2.232368 19 C 4.455457 4.425142 2.458315 4.853102 5.852952 20 C 4.771568 4.823331 2.447765 4.714306 6.207174 21 C 4.945600 2.546746 3.673644 6.174834 5.475234 22 C 3.934418 4.643022 6.244398 4.770173 2.452414 23 C 5.093928 5.107436 2.803573 5.200989 6.559897 24 C 4.962487 5.601792 7.087867 5.364615 3.598082 25 C 5.686715 3.498698 4.297404 6.630842 6.184903 26 C 6.196411 6.747234 8.388298 6.639639 4.748687 27 C 5.246338 5.843951 7.100806 5.421849 4.138659 28 C 7.390957 7.872454 9.493236 7.721244 5.998798 29 C 6.611498 7.110733 8.372276 6.698003 5.526976 30 C 7.576730 8.038456 9.493535 7.753568 6.331648 31 C 8.953810 9.360040 10.794071 9.063722 7.744814 32 H 1.093051 2.828775 2.648179 2.153545 2.110577 33 H 2.802399 1.091790 3.480837 4.169008 2.592781 34 H 2.786735 1.089048 2.834992 4.262039 3.163519 35 H 2.176524 4.217780 3.561036 1.090687 2.764347 36 H 2.180771 4.265908 2.718245 1.092631 3.454465 37 H 2.170714 4.725141 4.032014 1.093246 2.722840 38 H 3.239523 2.427011 2.753016 3.809737 3.775958 39 H 3.792006 3.889243 2.135123 3.685920 4.988221 40 H 5.161345 5.108668 3.433521 5.622525 6.487921 41 H 5.657065 5.729538 3.432485 5.425320 7.066831 42 H 5.137678 2.884635 3.973286 6.451114 5.663701 43 H 4.968329 5.527423 7.248724 5.806658 3.511966 44 H 6.535380 4.482710 5.099491 7.349737 7.020597 45 H 6.382371 6.929435 8.657537 6.940408 4.879053 46 H 4.596655 5.241382 6.256015 4.670026 3.733141 47 H 8.329046 8.775856 10.476834 8.692767 6.894309 48 H 7.073031 7.534640 8.617343 7.029906 6.155736 16 17 18 19 20 16 C 0.000000 17 C 2.376135 0.000000 18 C 6.680792 6.871039 0.000000 19 C 1.387767 2.791120 8.042493 0.000000 20 C 2.762662 1.395001 8.206863 2.430583 0.000000 21 C 3.831973 4.345449 6.862633 4.597974 5.039487 22 C 6.704766 7.352933 1.374913 8.057140 8.618113 23 C 2.371158 2.391523 8.696350 1.389544 1.388593 24 C 7.955571 7.851448 1.474240 9.310431 9.222414 25 C 4.978809 4.405253 7.281665 5.663474 5.151067 26 C 9.173510 9.214508 2.517049 10.541796 10.581765 27 C 8.155718 7.632776 2.491410 9.462863 9.008319 28 C 10.370762 10.210951 3.789572 11.732339 11.591973 29 C 9.478685 8.803180 3.773491 10.769225 10.169112 30 C 10.515454 10.034157 4.286911 11.843529 11.412266 31 C 11.862611 11.253429 5.718404 13.176677 12.622440 32 H 2.750599 3.876571 4.322118 3.984586 4.845260 33 H 4.151106 4.512694 3.659028 5.486129 5.770339 34 H 2.899819 4.129148 4.836361 4.175407 5.123093 35 H 4.565023 3.870834 4.129908 5.586200 5.019109 36 H 3.363252 3.041109 5.372106 4.149228 3.880265 37 H 4.544172 4.664577 4.311993 5.509399 5.608905 38 H 4.046550 2.921178 4.972344 5.106578 4.246331 39 H 3.357268 1.083065 6.672784 3.874146 2.149218 40 H 2.155458 3.874055 8.687805 1.082996 3.416593 41 H 3.846387 2.168157 8.978532 3.405848 1.083809 42 H 3.756786 4.827785 7.140937 4.448274 5.398872 43 H 7.626611 8.394312 2.219483 8.967430 9.645890 44 H 5.869214 4.964940 7.982793 6.454257 5.621357 45 H 9.298385 9.606419 2.748911 10.668042 10.947127 46 H 7.394748 6.674654 2.681343 8.658007 8.039368 47 H 11.301452 11.240401 4.663315 12.671331 12.619883 48 H 9.814720 8.882122 4.640257 11.051769 10.216175 21 22 23 24 25 21 C 0.000000 22 C 6.945181 0.000000 23 C 5.127451 8.900535 0.000000 24 C 7.838710 2.544156 9.852070 0.000000 25 C 2.099368 7.726826 5.713488 7.953010 0.000000 26 C 8.897603 3.034209 11.158197 1.407260 9.084364 27 C 7.976564 3.786499 9.813709 1.406682 7.731993 28 C 9.924240 4.420228 12.265489 2.432059 9.894937 29 C 9.104650 4.970460 11.050928 2.432618 8.664552 30 C 10.024737 5.232716 12.224321 2.812828 9.709744 31 C 11.244872 6.640437 13.497219 4.244337 10.777373 32 H 4.990031 4.227237 4.861648 5.705483 6.084010 33 H 3.205155 3.880388 6.149998 4.678621 3.884671 34 H 2.655091 4.680995 5.113744 6.092396 4.152922 35 H 6.454263 4.891048 5.748096 4.940253 6.580638 36 H 6.206758 5.794590 4.341372 6.430216 6.651583 37 H 7.053990 4.628911 5.957341 5.383428 7.645766 38 H 3.699966 5.725096 5.152707 5.654977 3.166943 39 H 4.715490 7.344404 3.376312 7.484409 4.328863 40 H 5.113717 8.551433 2.165310 10.020036 6.414424 41 H 5.816515 9.492110 2.147121 9.898719 5.611781 42 H 1.080733 7.017806 5.210826 8.233659 3.158221 43 H 7.691480 1.079888 9.873716 2.951276 8.540900 44 H 3.144248 8.542076 6.315987 8.511572 1.081209 45 H 9.068866 2.736488 11.401810 2.167609 9.483122 46 H 7.362202 4.054072 8.911032 2.150561 7.010034 47 H 10.783187 5.078048 13.254868 3.414087 10.814416 48 H 9.412979 5.911587 11.202093 3.414923 8.743146 26 27 28 29 30 26 C 0.000000 27 C 2.419274 0.000000 28 C 1.387554 2.794363 0.000000 29 C 2.794858 1.388604 2.431756 0.000000 30 C 2.418709 2.418291 1.406720 1.405446 0.000000 31 C 3.727277 3.727723 2.459419 2.459171 1.431509 32 H 6.829318 6.162787 8.100303 7.544915 8.420706 33 H 5.770478 4.975495 6.869568 6.214605 7.067975 34 H 7.131681 6.538227 8.347259 7.844955 8.669866 35 H 6.275641 4.743581 7.222862 5.933655 7.082734 36 H 7.722235 6.413167 8.788910 7.658742 8.768157 37 H 6.538293 5.595151 7.644977 6.852084 7.788724 38 H 6.989017 5.295807 7.840749 6.370595 7.577655 39 H 8.876964 7.086488 9.765836 8.164406 9.455085 40 H 11.192317 10.281523 12.431842 11.615387 12.633334 41 H 11.283130 9.555280 12.221308 10.639005 11.934684 42 H 9.224521 8.533432 10.331815 9.717955 10.563463 43 H 2.924033 4.329212 4.262387 5.331204 5.310211 44 H 9.640571 8.139549 10.337902 8.948191 10.025609 45 H 1.084390 3.408847 2.132038 3.879141 3.394191 46 H 3.398170 1.083156 3.877475 2.147312 3.402274 47 H 2.148177 3.878734 1.084377 3.414439 2.162355 48 H 3.879368 2.149746 3.414567 1.084514 2.160997 31 32 33 34 35 31 C 0.000000 32 H 9.823875 0.000000 33 H 8.385544 3.253977 0.000000 34 H 10.030346 2.625667 1.778011 0.000000 35 H 8.328251 3.063689 4.292403 4.776204 0.000000 36 H 10.052377 2.500010 4.737036 4.549818 1.775353 37 H 9.103407 2.477801 4.869221 4.902975 1.773603 38 H 8.743712 4.051007 2.622169 3.475070 3.514759 39 H 10.605474 4.339110 4.555694 4.590547 3.578991 40 H 13.993331 4.506555 6.160632 4.656016 6.451653 41 H 13.082486 5.825498 6.624785 6.121833 5.583414 42 H 11.830093 4.954863 3.586710 2.555610 6.886971 43 H 6.647340 5.160374 4.727695 5.470644 5.943849 44 H 10.994499 7.016758 4.781430 5.205528 7.180094 45 H 4.589473 6.860767 5.970405 7.153737 6.735712 46 H 4.603636 5.599454 4.491754 6.032511 3.892733 47 H 2.682214 8.976352 7.754824 9.185646 8.239845 48 H 2.681861 8.073087 6.703159 8.363318 6.151228 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.018542 4.842896 0.000000 39 H 3.207292 4.745431 2.431937 0.000000 40 H 4.945501 6.147875 6.084633 4.957055 0.000000 41 H 4.554698 6.320070 4.793005 2.499119 4.304696 42 H 6.467286 7.230007 4.528981 5.375713 4.748202 43 H 6.825644 5.583463 6.724889 8.406906 9.393912 44 H 7.342576 8.395612 3.693703 4.724003 7.240498 45 H 8.026805 6.744110 7.515545 9.380291 11.229617 46 H 5.590248 4.990535 4.386638 6.071612 9.529637 47 H 9.771391 8.555382 8.870062 10.822083 13.332638 48 H 7.908181 7.268685 6.452168 8.137111 11.956212 41 42 43 44 45 41 H 0.000000 42 H 6.265379 0.000000 43 H 10.538726 7.692948 0.000000 44 H 5.896802 4.174220 9.357533 0.000000 45 H 11.719331 9.273713 2.261254 10.121896 0.000000 46 H 8.539711 7.983423 4.803265 7.393328 4.302739 47 H 13.270979 11.143417 4.709291 11.264054 2.453453 48 H 10.582737 10.115913 6.352514 8.907017 4.963629 46 47 48 46 H 0.000000 47 H 4.961850 0.000000 48 H 2.478374 4.310798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690835 0.0621185 0.0589228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4199359427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000019 -0.000039 -0.000139 Rot= 1.000000 -0.000070 0.000001 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1639 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1680. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1639 728. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368807 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009826 -0.000043714 0.000074874 2 9 0.000004957 0.000008487 0.000020989 3 9 0.000052915 0.000006213 0.000008118 4 8 -0.000007413 -0.000107565 0.000015459 5 7 0.000042442 -0.000075027 -0.000065973 6 7 -0.000023219 -0.000011524 -0.000022402 7 7 -0.000080781 -0.000043403 0.000038924 8 7 -0.000090347 0.000013711 0.000001372 9 7 0.000082827 -0.000058022 0.000011143 10 6 0.000073492 0.000066424 -0.000102203 11 6 -0.000005170 -0.000043329 0.000044297 12 6 0.000011842 0.000016413 0.000059709 13 6 -0.000007599 -0.000033472 0.000087185 14 6 0.000004155 0.000013281 0.000000190 15 6 0.000015465 0.000053758 -0.000086923 16 6 -0.000013869 0.000015591 -0.000064195 17 6 -0.000030281 -0.000003926 -0.000029025 18 6 0.000006929 0.000001091 0.000007257 19 6 0.000046955 -0.000003235 0.000033445 20 6 0.000052777 0.000017240 -0.000002195 21 6 0.000013452 0.000104338 -0.000026058 22 6 -0.000013679 0.000003035 -0.000022966 23 6 -0.000100638 -0.000007024 -0.000019042 24 6 -0.000009950 0.000002497 0.000007308 25 6 0.000047752 0.000037578 0.000093916 26 6 -0.000010185 -0.000002631 0.000035304 27 6 0.000015194 -0.000001967 -0.000022505 28 6 0.000031496 -0.000011229 0.000008114 29 6 -0.000011742 0.000003692 -0.000035426 30 6 0.000051120 -0.000058571 0.000041717 31 6 -0.000147862 0.000128159 -0.000038051 32 1 0.000000814 0.000018805 -0.000023355 33 1 -0.000001787 -0.000019506 0.000013774 34 1 -0.000000166 -0.000006232 0.000002036 35 1 0.000005414 0.000004706 -0.000015698 36 1 0.000002537 0.000007143 0.000004436 37 1 -0.000002531 0.000007053 -0.000000064 38 1 0.000006077 0.000022297 -0.000003846 39 1 -0.000003816 -0.000004193 -0.000001450 40 1 -0.000004883 -0.000001972 -0.000003012 41 1 -0.000007064 0.000002944 -0.000003091 42 1 0.000006668 -0.000011122 -0.000016680 43 1 -0.000012097 -0.000014922 -0.000002726 44 1 -0.000003129 -0.000007750 0.000013678 45 1 0.000007061 0.000015555 -0.000019056 46 1 0.000001921 0.000003327 0.000004984 47 1 -0.000005430 -0.000003226 -0.000005558 48 1 -0.000000449 0.000000224 0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147862 RMS 0.000038864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134779 RMS 0.000025240 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.48D-07 DEPred=-8.84D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 1.53D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00207 0.00246 0.00350 0.00624 0.00708 Eigenvalues --- 0.00939 0.01061 0.01169 0.01459 0.01482 Eigenvalues --- 0.01581 0.01649 0.01697 0.01735 0.01899 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02102 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02189 0.02195 0.02214 0.02227 Eigenvalues --- 0.02239 0.02253 0.02336 0.02436 0.02446 Eigenvalues --- 0.02711 0.02918 0.03733 0.04043 0.04774 Eigenvalues --- 0.04913 0.05243 0.05507 0.05616 0.05670 Eigenvalues --- 0.05804 0.06666 0.07922 0.09360 0.12859 Eigenvalues --- 0.14719 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16028 0.16059 0.16129 0.17055 Eigenvalues --- 0.17347 0.18804 0.19004 0.21893 0.22274 Eigenvalues --- 0.22566 0.23027 0.23221 0.23598 0.24061 Eigenvalues --- 0.24088 0.24586 0.24785 0.24864 0.24955 Eigenvalues --- 0.25000 0.25003 0.25022 0.25087 0.25547 Eigenvalues --- 0.26339 0.26764 0.27559 0.28472 0.29327 Eigenvalues --- 0.30814 0.31753 0.32418 0.33297 0.34419 Eigenvalues --- 0.34520 0.34606 0.34651 0.34846 0.35083 Eigenvalues --- 0.35229 0.35425 0.35430 0.35448 0.35539 Eigenvalues --- 0.35576 0.35618 0.35647 0.35876 0.36017 Eigenvalues --- 0.36276 0.39021 0.40637 0.41117 0.41773 Eigenvalues --- 0.42394 0.42869 0.43321 0.44752 0.45067 Eigenvalues --- 0.46061 0.46109 0.46491 0.46799 0.46953 Eigenvalues --- 0.47132 0.47519 0.47791 0.48366 0.50940 Eigenvalues --- 0.51862 0.52172 0.53739 0.54846 0.59797 Eigenvalues --- 0.61602 0.64581 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.97394823D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93260 0.74515 -0.42900 -0.24446 -0.03831 RFO-DIIS coefs: 0.04839 -0.01710 0.00274 Iteration 1 RMS(Cart)= 0.00197444 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33775 0.00006 -0.00034 0.00027 -0.00007 3.33768 R2 3.25782 -0.00001 0.00009 -0.00004 0.00005 3.25787 R3 2.57283 0.00002 -0.00005 0.00006 0.00001 2.57285 R4 2.54990 -0.00005 0.00007 -0.00012 -0.00006 2.54984 R5 2.67598 -0.00004 0.00019 -0.00020 -0.00001 2.67596 R6 1.84892 0.00002 0.00007 -0.00003 0.00004 1.84896 R7 2.57557 -0.00007 0.00030 -0.00033 -0.00003 2.57555 R8 2.75624 0.00005 0.00021 -0.00015 0.00006 2.75630 R9 2.54537 0.00007 -0.00023 0.00025 0.00003 2.54540 R10 2.45681 -0.00002 0.00005 -0.00004 0.00000 2.45681 R11 2.61734 0.00001 -0.00006 0.00002 -0.00004 2.61730 R12 2.50761 0.00003 -0.00004 0.00005 0.00001 2.50762 R13 2.50977 -0.00002 0.00020 -0.00024 -0.00004 2.50972 R14 2.56822 -0.00002 -0.00009 0.00004 -0.00004 2.56818 R15 2.20053 0.00005 -0.00005 0.00005 -0.00001 2.20052 R16 2.97106 -0.00002 0.00023 -0.00018 0.00005 2.97111 R17 2.93930 0.00007 -0.00001 0.00003 0.00002 2.93932 R18 2.91487 0.00000 -0.00025 0.00033 0.00008 2.91496 R19 2.91003 -0.00002 0.00003 0.00000 0.00003 2.91007 R20 2.85862 -0.00003 0.00019 -0.00015 0.00003 2.85866 R21 2.06557 -0.00002 0.00007 -0.00008 -0.00001 2.06555 R22 2.06318 -0.00000 -0.00001 0.00002 0.00001 2.06320 R23 2.05800 0.00000 0.00009 -0.00010 -0.00000 2.05800 R24 2.64301 -0.00004 0.00003 0.00002 0.00005 2.64306 R25 2.64658 0.00003 -0.00015 0.00013 -0.00003 2.64656 R26 2.06110 0.00001 -0.00008 0.00006 -0.00002 2.06108 R27 2.06477 -0.00001 0.00004 -0.00005 -0.00001 2.06476 R28 2.06594 -0.00001 0.00002 -0.00003 -0.00001 2.06592 R29 2.62250 -0.00002 0.00000 -0.00006 -0.00005 2.62245 R30 2.63617 -0.00002 0.00008 -0.00007 0.00001 2.63618 R31 2.04670 -0.00000 0.00003 -0.00002 0.00000 2.04670 R32 2.59821 0.00000 -0.00000 0.00001 0.00001 2.59821 R33 2.78591 0.00000 0.00002 0.00003 0.00006 2.78597 R34 2.62586 0.00003 0.00001 0.00005 0.00006 2.62592 R35 2.04657 0.00000 -0.00001 0.00001 0.00001 2.04657 R36 2.62406 0.00002 -0.00007 0.00004 -0.00002 2.62404 R37 2.04810 0.00001 -0.00002 0.00003 0.00001 2.04811 R38 2.04229 -0.00002 0.00008 -0.00008 0.00000 2.04229 R39 2.04069 -0.00001 0.00001 -0.00001 -0.00000 2.04069 R40 2.65934 0.00002 -0.00006 0.00006 0.00000 2.65934 R41 2.65824 0.00002 -0.00004 0.00010 0.00006 2.65831 R42 2.04319 -0.00001 0.00008 -0.00009 -0.00000 2.04319 R43 2.62210 0.00001 -0.00004 0.00000 -0.00004 2.62206 R44 2.04920 -0.00002 0.00008 -0.00007 0.00001 2.04921 R45 2.62408 -0.00001 0.00003 -0.00007 -0.00003 2.62405 R46 2.04687 -0.00000 0.00001 -0.00004 -0.00003 2.04684 R47 2.65832 0.00001 -0.00003 0.00007 0.00004 2.65836 R48 2.04918 -0.00001 0.00003 -0.00001 0.00001 2.04919 R49 2.65591 0.00001 -0.00006 0.00005 -0.00001 2.65590 R50 2.04943 -0.00000 0.00002 0.00000 0.00002 2.04946 R51 2.70516 -0.00003 0.00008 -0.00010 -0.00002 2.70514 A1 1.55809 -0.00003 0.00020 -0.00020 0.00001 1.55810 A2 1.87562 0.00002 0.00019 -0.00030 -0.00012 1.87550 A3 2.10107 0.00009 0.00044 -0.00021 0.00023 2.10129 A4 1.90678 -0.00007 -0.00021 0.00019 -0.00003 1.90676 A5 2.27515 -0.00002 -0.00020 0.00003 -0.00017 2.27498 A6 1.96252 -0.00002 0.00015 -0.00012 0.00003 1.96254 A7 1.79283 0.00002 0.00068 -0.00065 0.00002 1.79285 A8 1.79326 -0.00007 0.00080 -0.00078 0.00003 1.79328 A9 1.87065 -0.00005 0.00026 -0.00033 -0.00007 1.87058 A10 1.90365 0.00008 0.00020 -0.00010 0.00010 1.90375 A11 1.93039 0.00000 -0.00017 0.00026 0.00009 1.93048 A12 1.91954 -0.00002 0.00039 -0.00039 -0.00000 1.91954 A13 1.91055 0.00002 -0.00020 0.00013 -0.00007 1.91048 A14 1.92822 -0.00004 -0.00045 0.00040 -0.00005 1.92818 A15 1.94558 -0.00001 -0.00006 0.00003 -0.00003 1.94554 A16 1.97971 -0.00000 0.00045 -0.00043 0.00002 1.97973 A17 1.85191 -0.00000 0.00009 -0.00010 -0.00001 1.85190 A18 1.91837 -0.00000 0.00008 -0.00006 0.00002 1.91839 A19 1.89476 0.00001 -0.00029 0.00033 0.00005 1.89481 A20 1.86896 0.00001 -0.00032 0.00028 -0.00004 1.86892 A21 1.95448 0.00010 0.00028 -0.00019 0.00009 1.95457 A22 1.88898 -0.00000 0.00005 0.00009 0.00014 1.88912 A23 1.87317 -0.00005 -0.00028 0.00008 -0.00020 1.87297 A24 1.89723 -0.00003 0.00015 -0.00005 0.00010 1.89733 A25 1.94238 -0.00003 -0.00028 0.00013 -0.00015 1.94224 A26 1.90645 0.00001 0.00009 -0.00007 0.00002 1.90647 A27 2.14539 0.00001 -0.00037 0.00031 -0.00006 2.14533 A28 2.11005 -0.00000 0.00021 -0.00015 0.00005 2.11010 A29 2.02774 -0.00001 0.00017 -0.00016 0.00001 2.02775 A30 1.92856 0.00001 -0.00019 0.00015 -0.00004 1.92852 A31 1.93242 -0.00001 0.00005 -0.00007 -0.00002 1.93240 A32 1.91792 -0.00001 0.00010 -0.00011 -0.00001 1.91791 A33 1.89907 0.00000 0.00001 0.00002 0.00002 1.89909 A34 1.89553 0.00000 0.00003 0.00001 0.00004 1.89558 A35 1.88947 0.00001 0.00001 -0.00001 0.00000 1.88947 A36 1.97866 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0.00028 1.05717 D62 -1.02951 -0.00000 0.00042 -0.00013 0.00030 -1.02921 D63 1.96110 0.00001 -0.00026 0.00001 -0.00025 1.96085 D64 -1.22141 0.00000 -0.00103 0.00070 -0.00033 -1.22175 D65 -2.13093 -0.00000 0.00006 -0.00032 -0.00026 -2.13119 D66 0.96975 -0.00001 -0.00071 0.00036 -0.00035 0.96940 D67 -0.07588 0.00001 -0.00043 0.00020 -0.00023 -0.07611 D68 3.02479 0.00000 -0.00120 0.00088 -0.00031 3.02448 D69 -0.00144 0.00001 0.00002 -0.00011 -0.00009 -0.00153 D70 3.14110 -0.00000 -0.00020 0.00011 -0.00009 3.14101 D71 3.13603 0.00001 0.00033 -0.00034 -0.00001 3.13602 D72 -0.00462 0.00000 0.00011 -0.00011 -0.00001 -0.00463 D73 -3.14146 0.00000 0.00007 0.00001 0.00009 -3.14138 D74 0.00760 0.00000 0.00017 -0.00008 0.00009 0.00768 D75 0.00416 -0.00000 -0.00023 0.00023 0.00000 0.00417 D76 -3.12996 0.00000 -0.00014 0.00014 0.00001 -3.12995 D77 -3.13883 -0.00001 -0.00015 0.00015 0.00000 -3.13883 D78 0.00289 -0.00001 -0.00016 0.00015 -0.00001 0.00288 D79 0.00183 -0.00000 0.00007 -0.00007 -0.00000 0.00183 D80 -3.13963 0.00000 0.00006 -0.00007 -0.00002 -3.13964 D81 -0.00105 0.00000 0.00018 -0.00017 0.00001 -0.00104 D82 -3.14131 0.00000 0.00003 -0.00003 -0.00001 -3.14132 D83 3.13295 -0.00000 0.00008 -0.00008 0.00001 3.13296 D84 -0.00731 -0.00000 -0.00007 0.00006 -0.00001 -0.00732 D85 0.00033 0.00000 -0.00054 0.00063 0.00009 0.00042 D86 -3.13590 -0.00001 -0.00055 0.00023 -0.00033 -3.13623 D87 3.13855 0.00001 0.00011 0.00008 0.00019 3.13874 D88 0.00232 -0.00001 0.00010 -0.00032 -0.00022 0.00210 D89 -3.05903 -0.00002 -0.00134 -0.00109 -0.00244 -3.06147 D90 0.08320 -0.00002 -0.00121 -0.00124 -0.00244 0.08076 D91 0.08607 -0.00002 -0.00203 -0.00052 -0.00255 0.08352 D92 -3.05488 -0.00002 -0.00189 -0.00067 -0.00255 -3.05744 D93 -3.14129 -0.00000 0.00019 -0.00020 -0.00001 -3.14130 D94 0.00164 -0.00000 -0.00013 0.00014 0.00001 0.00165 D95 0.00017 -0.00000 0.00020 -0.00020 0.00000 0.00018 D96 -3.14009 -0.00000 -0.00012 0.00015 0.00003 -3.14006 D97 3.14093 0.00000 -0.00031 0.00032 0.00001 3.14094 D98 -0.00201 0.00000 0.00001 -0.00003 -0.00002 -0.00203 D99 -0.00197 0.00000 -0.00016 0.00018 0.00002 -0.00195 D100 3.13828 -0.00000 0.00016 -0.00016 -0.00000 3.13827 D101 -3.13723 -0.00000 -0.00002 -0.00014 -0.00017 -3.13740 D102 0.01045 -0.00001 -0.00012 -0.00022 -0.00033 0.01012 D103 0.00373 -0.00000 -0.00016 -0.00000 -0.00016 0.00357 D104 -3.13177 -0.00000 -0.00025 -0.00007 -0.00033 -3.13210 D105 3.13818 0.00000 0.00001 0.00013 0.00013 3.13832 D106 -0.00148 0.00000 0.00000 0.00010 0.00010 -0.00138 D107 -0.00279 0.00000 0.00014 -0.00001 0.00013 -0.00266 D108 3.14073 0.00000 0.00013 -0.00004 0.00009 3.14083 D109 -0.00219 0.00000 0.00008 0.00004 0.00012 -0.00207 D110 -3.14074 -0.00000 -0.00001 -0.00000 -0.00002 -3.14075 D111 3.13341 0.00001 0.00018 0.00011 0.00028 3.13369 D112 -0.00514 0.00000 0.00008 0.00007 0.00015 -0.00499 D113 0.00033 -0.00000 -0.00004 -0.00001 -0.00005 0.00028 D114 -3.14012 0.00000 -0.00003 -0.00001 -0.00003 -3.14016 D115 3.13997 -0.00000 -0.00004 0.00002 -0.00002 3.13996 D116 -0.00048 0.00000 -0.00002 0.00002 -0.00000 -0.00048 D117 -0.00034 -0.00000 0.00002 -0.00006 -0.00004 -0.00038 D118 -3.14093 -0.00001 -0.00007 -0.00004 -0.00011 -3.14104 D119 3.13822 -0.00000 0.00011 -0.00002 0.00009 3.13831 D120 -0.00237 -0.00000 0.00003 -0.00000 0.00003 -0.00235 D121 0.00126 0.00000 -0.00004 0.00004 0.00001 0.00127 D122 -3.14134 0.00001 0.00005 0.00002 0.00007 -3.14126 D123 -3.14146 0.00000 -0.00005 0.00004 -0.00001 -3.14147 D124 -0.00088 0.00000 0.00004 0.00002 0.00006 -0.00082 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.010966 0.000006 NO RMS Displacement 0.001974 0.000004 NO Predicted change in Energy=-7.822089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764595 -1.772324 2.577304 2 9 0 -3.577965 -1.135936 1.745154 3 9 0 -7.048852 -1.132141 -1.419473 4 8 0 -0.881639 0.270234 -1.280177 5 7 0 -2.122100 2.066198 0.705708 6 7 0 1.551511 -1.021138 0.243242 7 7 0 -1.799013 2.768710 -0.416631 8 7 0 -3.447578 3.819866 0.721526 9 7 0 8.666558 1.001806 -1.655350 10 6 0 -1.573504 -0.218587 -0.145452 11 6 0 -0.893145 -1.575492 0.264256 12 6 0 -1.443447 0.812044 1.012227 13 6 0 -3.058179 -0.468790 -0.480916 14 6 0 -0.817525 -2.550007 -0.925710 15 6 0 0.479864 -1.399785 0.874454 16 6 0 -3.987467 -0.910645 0.466400 17 6 0 -3.546975 -0.264208 -1.777302 18 6 0 2.666240 -0.991047 1.064671 19 6 0 -5.326852 -1.141068 0.185735 20 6 0 -4.883857 -0.481506 -2.111332 21 6 0 -3.105186 2.709431 1.364580 22 6 0 2.426834 -1.367148 2.365296 23 6 0 -5.751397 -0.916500 -1.118200 24 6 0 3.961081 -0.571483 0.498253 25 6 0 -2.625338 3.805484 -0.360443 26 6 0 5.147125 -0.610644 1.254659 27 6 0 4.025801 -0.117474 -0.831609 28 6 0 6.356596 -0.207296 0.707174 29 6 0 5.230594 0.287716 -1.390595 30 6 0 6.407451 0.246451 -0.623408 31 6 0 7.652888 0.663031 -1.193091 32 1 0 -1.532693 -2.015104 1.033974 33 1 0 -0.385057 1.026617 1.172825 34 1 0 -1.875399 0.426848 1.934759 35 1 0 -0.168164 -2.150635 -1.705715 36 1 0 -1.810440 -2.722309 -1.347924 37 1 0 -0.414702 -3.510852 -0.594522 38 1 0 -1.072425 1.227298 -1.350537 39 1 0 -2.849974 0.067456 -2.537051 40 1 0 -6.007345 -1.481703 0.956311 41 1 0 -5.249517 -0.319650 -3.118680 42 1 0 -3.527181 2.343661 2.289845 43 1 0 3.116324 -1.424151 3.194458 44 1 0 -2.626834 4.571758 -1.123221 45 1 0 5.131893 -0.963904 2.279786 46 1 0 3.116219 -0.085839 -1.418855 47 1 0 7.263151 -0.243368 1.301097 48 1 0 5.266622 0.636939 -2.416724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467135 0.000000 3 F 8.799660 4.697013 0.000000 4 O 4.665007 4.289535 6.326182 0.000000 5 N 5.154623 3.667922 6.246491 2.950927 0.000000 6 N 2.575143 5.346068 8.760319 3.147804 4.820886 7 N 6.013046 4.804607 6.616884 2.798155 1.362921 8 N 7.242852 5.062093 6.486558 4.815677 2.198293 9 N 9.383612 12.886493 15.861384 9.583529 11.095165 10 C 3.910781 2.904098 5.695361 1.416059 2.499135 11 C 2.852549 3.097504 6.397205 2.406681 3.868737 12 C 3.742174 2.981270 6.411988 2.421632 1.458571 13 C 5.066114 2.381313 4.152878 2.433577 2.951353 14 C 3.921607 4.093060 6.409647 2.843153 5.066833 15 C 1.766226 4.158571 7.874980 3.047145 4.337250 16 C 5.270722 1.361492 3.602451 3.753821 3.521145 17 C 6.310835 3.628852 3.625534 2.763471 3.691395 18 C 2.552392 6.282845 10.028653 4.435829 5.692434 19 C 6.574482 2.343165 2.354157 4.888823 4.563701 20 C 7.453491 4.123847 2.364149 4.156162 4.696148 21 C 6.044173 3.892968 6.169371 4.229490 1.346966 22 C 1.723993 6.041162 10.206288 5.188110 5.935899 23 C 7.539718 3.601494 1.349317 5.014889 5.039338 24 C 3.997748 7.662283 11.189756 5.227164 6.633664 25 C 7.157789 5.455150 6.713358 4.047764 2.101200 26 C 4.722865 8.754639 12.496591 6.599040 7.765852 27 C 4.999468 8.092851 11.136565 4.943126 6.702869 28 C 6.100588 10.031713 13.604558 7.521279 8.778216 29 C 6.319267 9.457823 12.361296 6.113256 7.849816 30 C 6.794250 10.355173 13.550141 7.318657 8.822203 31 C 8.221643 11.747409 14.812665 8.544005 10.056078 32 H 2.778190 2.337061 6.101397 3.316916 4.136688 33 H 3.335916 3.898571 7.469030 2.614560 2.077557 34 H 3.495539 2.318831 6.359712 3.368664 2.063709 35 H 4.399706 4.956294 6.961547 2.559440 5.235887 36 H 4.789644 3.899726 5.474917 3.134099 5.219611 37 H 3.804433 4.595710 7.095827 3.871016 5.975726 38 H 5.272600 4.630972 6.425681 0.978428 2.456362 39 H 6.527368 4.507261 4.507615 2.344183 3.878177 40 H 6.969308 2.577541 2.617495 5.860377 5.267403 41 H 8.409759 5.207426 2.604814 4.775606 5.486251 42 H 5.953428 3.522337 6.184045 4.903371 2.135586 43 H 2.456161 6.855439 11.167113 6.235142 6.768862 44 H 8.089688 6.458328 7.223329 4.644723 3.142860 45 H 4.451443 8.727946 12.731196 7.096407 8.017459 46 H 4.933928 7.478352 10.218778 4.016079 6.048555 47 H 6.796885 10.886858 14.595371 8.559461 9.683570 48 H 7.142347 9.934336 12.481789 6.263173 8.147735 6 7 8 9 10 6 N 0.000000 7 N 5.101411 0.000000 8 N 6.975312 2.262321 0.000000 9 N 7.636809 10.685717 12.662674 0.000000 10 C 3.249753 3.008045 4.535737 10.422477 0.000000 11 C 2.506809 4.489577 5.986996 10.085399 1.572241 12 C 3.594672 2.448797 3.626024 10.457733 1.555422 13 C 4.698802 3.474340 4.471026 11.874822 1.542529 14 C 3.052249 5.432425 7.085609 10.153600 2.572125 15 C 1.300088 4.923062 6.533984 8.898849 2.579101 16 C 5.544573 4.371125 4.768051 12.972419 2.584671 17 C 5.536253 3.755714 4.788913 12.279579 2.561172 18 C 1.385016 6.022334 7.787259 6.882862 4.476217 19 C 6.879649 5.300459 5.331943 14.275750 3.879211 20 C 6.873804 4.790843 5.346941 13.638984 3.859047 21 C 6.071192 2.209596 1.328088 12.272323 3.633116 22 C 2.321427 6.534694 8.007235 7.791771 4.860633 23 C 7.429464 5.449249 5.579009 14.554926 4.346045 24 C 2.464396 6.721056 8.615221 5.408767 5.583057 25 C 6.411457 1.326978 1.359023 11.706593 4.164820 26 C 3.757646 7.903295 9.684140 4.842991 6.876109 27 C 2.845000 6.513887 8.588729 4.844375 5.642097 28 C 4.895550 8.754056 10.599060 3.518433 7.975813 29 C 4.232986 7.517933 9.604573 3.519356 6.935595 30 C 5.092938 8.587816 10.568810 2.595965 8.008767 31 C 6.490476 9.714690 11.698363 1.164465 9.327439 32 H 3.335497 5.006002 6.149088 10.970822 2.149462 33 H 2.967781 2.749641 4.169525 9.483192 2.168131 34 H 4.086760 3.319516 3.931444 11.151337 2.198865 35 H 2.833987 5.340540 7.231386 9.380445 2.853456 36 H 4.090050 5.569446 7.054283 11.123445 2.787598 37 H 3.281238 6.432796 8.041751 10.196015 3.519019 38 H 3.805344 1.943209 4.081202 9.746362 1.947792 39 H 5.318659 3.591305 5.005601 11.587964 2.725975 40 H 7.606372 6.136859 5.891873 15.109998 4.740073 41 H 7.618962 5.361438 5.927037 14.055061 4.728992 42 H 6.426786 3.239174 2.155260 12.886133 4.038891 43 H 3.364629 7.401390 8.757849 7.759575 5.882420 44 H 7.113809 2.106072 2.154543 11.856155 5.001294 45 H 4.119456 8.321089 9.945851 5.642975 7.169353 46 H 2.466913 5.771690 7.932162 5.660845 4.861345 47 H 5.860616 9.702887 11.470200 3.501511 8.954306 48 H 4.860730 7.646439 9.793719 3.503196 7.257957 11 12 13 14 15 11 C 0.000000 12 C 2.561761 0.000000 13 C 2.543117 2.545068 0.000000 14 C 1.539941 3.930746 3.090281 0.000000 15 C 1.512735 2.934330 3.901478 2.499364 0.000000 16 C 3.171390 3.120517 1.398649 3.830667 4.512518 17 C 3.595864 3.655765 1.400497 3.660599 4.953461 18 C 3.694788 4.488140 5.952357 4.304485 2.232373 19 C 4.455632 4.424769 2.458305 4.853293 5.853138 20 C 4.771374 4.823517 2.447758 4.713752 6.207066 21 C 4.946151 2.546686 3.675480 6.175800 5.475259 22 C 3.934467 4.643139 6.244464 4.770298 2.452420 23 C 5.093925 5.107350 2.803569 5.200816 6.559943 24 C 4.962489 5.602431 7.087971 5.364449 3.598122 25 C 5.687324 3.498825 4.297823 6.631741 6.185635 26 C 6.196506 6.746736 8.388048 6.640195 4.748749 27 C 5.246214 5.846059 7.101350 5.420690 4.138677 28 C 7.390999 7.872279 9.493046 7.721568 5.998832 29 C 6.611373 7.112756 8.372788 6.696905 5.526983 30 C 7.576682 8.039390 9.493683 7.753183 6.331664 31 C 8.953743 9.361033 10.794219 9.063278 7.744819 32 H 1.093044 2.828639 2.648224 2.153590 2.110556 33 H 2.802610 1.091797 3.480902 4.169307 2.593172 34 H 2.786534 1.089047 2.834894 4.261813 3.163558 35 H 2.176505 4.217940 3.561028 1.090677 2.764234 36 H 2.180767 4.265753 2.717886 1.092626 3.454494 37 H 2.170720 4.725187 4.031752 1.093240 2.723003 38 H 3.239650 2.427498 2.752484 3.809657 3.776474 39 H 3.791541 3.889744 2.135088 3.684886 4.987884 40 H 5.161665 5.108187 3.433540 5.622944 6.488243 41 H 5.656799 5.729860 3.432492 5.424589 7.066656 42 H 5.138183 2.884460 3.975797 6.452133 5.663315 43 H 4.968382 5.527585 7.248832 5.806763 3.511969 44 H 6.536013 4.482856 5.099582 7.350656 7.021510 45 H 6.382592 6.927899 8.657014 6.941650 4.879172 46 H 4.596404 5.244702 6.256961 4.667940 3.733107 47 H 8.329151 8.775089 10.476461 8.693480 6.894368 48 H 7.072852 7.537466 8.618138 7.028272 6.155742 16 17 18 19 20 16 C 0.000000 17 C 2.376154 0.000000 18 C 6.681034 6.870890 0.000000 19 C 1.387739 2.791122 8.042671 0.000000 20 C 2.762675 1.395009 8.206740 2.430594 0.000000 21 C 3.832767 4.348463 6.862422 4.599111 5.042590 22 C 6.705033 7.352821 1.374916 8.057372 8.618048 23 C 2.371168 2.391522 8.696383 1.389574 1.388580 24 C 7.955845 7.851336 1.474271 9.310629 9.222308 25 C 4.978046 4.406733 7.282750 5.662585 5.152165 26 C 9.173447 9.214129 2.517060 10.541733 10.581454 27 C 8.156373 7.633007 2.491468 9.463343 9.008453 28 C 10.370743 10.210610 3.789564 11.732297 11.591676 29 C 9.479302 8.803402 3.773523 10.769676 10.169233 30 C 10.515744 10.034083 4.286918 11.843724 11.412163 31 C 11.862893 11.253355 5.718402 13.176858 12.622326 32 H 2.750980 3.876370 4.322114 3.984858 4.845119 33 H 4.150829 4.513003 3.659656 5.485849 5.770556 34 H 2.899276 4.129300 4.836730 4.174923 5.123161 35 H 4.565384 3.870412 4.129592 5.586490 5.018793 36 H 3.363532 3.040096 5.372014 4.149409 3.879419 37 H 4.544369 4.663775 4.312139 5.509437 5.608119 38 H 4.045927 2.920636 4.973117 5.105824 4.245684 39 H 3.357274 1.083065 6.672439 3.874148 2.149250 40 H 2.155464 3.874062 8.688127 1.083000 3.416585 41 H 3.846406 2.168183 8.978329 3.405858 1.083815 42 H 3.758633 4.831466 7.140013 4.450779 5.403008 43 H 7.626915 8.394248 2.219493 8.967707 9.645873 44 H 5.868131 4.965989 7.984253 6.452895 5.621921 45 H 9.298061 9.605846 2.748943 10.667792 10.946683 46 H 7.395732 6.675211 2.681376 8.658734 8.039732 47 H 11.301257 11.239920 4.663316 12.671152 12.619477 48 H 9.815579 8.882591 4.640306 11.052412 10.216478 21 22 23 24 25 21 C 0.000000 22 C 6.944290 0.000000 23 C 5.129718 8.900634 0.000000 24 C 7.838817 2.544179 9.852116 0.000000 25 C 2.099355 7.727238 5.713456 7.954629 0.000000 26 C 8.895820 3.034105 11.158037 1.407261 9.084157 27 C 7.979073 3.786632 9.813978 1.406715 7.736229 28 C 9.922943 4.420142 12.265335 2.432030 9.895319 29 C 9.107191 4.970549 11.051175 2.432619 8.669001 30 C 10.025399 5.232720 12.224355 2.812804 9.712216 31 C 11.245692 6.640436 13.497236 4.244303 10.780085 32 H 4.990317 4.227306 4.861713 5.705488 6.084202 33 H 3.204330 3.880571 6.149967 4.679518 3.884825 34 H 2.654744 4.681131 5.113561 6.093005 4.152775 35 H 6.455467 4.890910 5.748108 4.939824 6.582007 36 H 6.207886 5.794735 4.341067 6.429998 6.652162 37 H 7.054694 4.629289 5.956946 5.383450 7.646599 38 H 3.701445 5.725677 5.151953 5.655955 3.168417 39 H 4.718886 7.344099 3.376324 7.484102 4.331390 40 H 5.114178 8.551826 2.165309 10.020371 6.412968 41 H 5.820061 9.491976 2.147098 9.898522 5.613459 42 H 1.080733 7.016130 5.214457 8.232979 3.158208 43 H 7.690392 1.079886 9.873864 2.951300 8.541257 44 H 3.144239 8.542828 6.315370 8.513679 1.081207 45 H 9.065343 2.736286 11.401515 2.167637 9.481165 46 H 7.366608 4.054232 8.911509 2.150569 7.016274 47 H 10.780791 5.077930 13.254606 3.414072 10.813701 48 H 9.417041 5.911724 11.202503 3.414940 8.749343 26 27 28 29 30 26 C 0.000000 27 C 2.419318 0.000000 28 C 1.387534 2.794374 0.000000 29 C 2.794886 1.388586 2.431779 0.000000 30 C 2.418713 2.418273 1.406741 1.405443 0.000000 31 C 3.727275 3.727682 2.459441 2.459141 1.431500 32 H 6.829434 6.162650 8.100360 7.544771 8.420654 33 H 5.769953 4.978190 6.869444 6.217125 7.069178 34 H 7.131252 6.540125 8.347146 7.846813 8.670776 35 H 6.275961 4.742062 7.222956 5.932238 7.082098 36 H 7.722711 6.411977 8.789151 7.657560 8.767678 37 H 6.539465 5.593684 7.645807 6.850710 7.788448 38 H 6.989126 5.298076 7.841083 6.372792 7.578874 39 H 8.876400 7.086537 9.765316 8.164463 9.454839 40 H 11.192406 10.282111 12.431943 11.615941 12.633653 41 H 11.282771 9.555265 12.220950 10.638980 11.934477 42 H 9.221882 8.535116 10.329631 9.719628 10.563250 43 H 2.923827 4.329407 4.262239 5.331354 5.310228 44 H 9.640852 8.144414 10.338845 8.953417 10.028778 45 H 1.084393 3.408909 2.132009 3.879173 3.394192 46 H 3.398187 1.083142 3.877472 2.147307 3.402258 47 H 2.148166 3.878753 1.084384 3.414460 2.162375 48 H 3.879407 2.149736 3.414603 1.084526 2.161007 31 32 33 34 35 31 C 0.000000 32 H 9.823804 0.000000 33 H 8.386794 3.253984 0.000000 34 H 10.031324 2.625260 1.778028 0.000000 35 H 8.327566 3.063691 4.292781 4.776099 0.000000 36 H 10.051819 2.500145 4.737123 4.549442 1.775358 37 H 9.103054 2.477735 4.869602 4.902692 1.773618 38 H 8.744957 4.051038 2.622995 3.475436 3.514864 39 H 10.605237 4.338722 4.556202 4.590865 3.578149 40 H 13.993633 4.507001 6.160249 4.655417 6.452123 41 H 13.082263 5.825280 6.625135 6.122024 5.582931 42 H 11.830017 4.955202 3.585426 2.555121 6.888120 43 H 6.647355 5.160452 4.727889 5.470862 5.943680 44 H 10.997986 7.016936 4.781779 5.205398 7.181568 45 H 4.589467 6.861032 5.968607 7.152298 6.736702 46 H 4.603601 5.599179 4.495920 6.035381 3.890095 47 H 2.682242 8.976485 7.753993 9.184978 8.240330 48 H 2.681832 8.072877 6.706579 8.365884 6.149228 36 37 38 39 40 36 H 0.000000 37 H 1.771298 0.000000 38 H 4.017968 4.842956 0.000000 39 H 3.205846 4.744287 2.431610 0.000000 40 H 4.945970 6.148185 6.083886 4.957062 0.000000 41 H 4.553636 6.319065 4.792439 2.499190 4.304674 42 H 6.468742 7.230659 4.530395 5.379465 4.750046 43 H 6.825792 5.583801 6.725532 8.406651 9.394357 44 H 7.343052 8.396525 3.695033 4.726250 7.238557 45 H 8.027967 6.746355 7.514930 9.379542 11.229529 46 H 5.588199 4.987749 4.390187 6.072011 9.530439 47 H 9.772027 8.556825 8.869941 10.821427 13.332608 48 H 7.906433 7.266501 6.455138 8.137440 11.956937 41 42 43 44 45 41 H 0.000000 42 H 6.269913 0.000000 43 H 10.538639 7.690961 0.000000 44 H 5.897983 4.174215 9.358265 0.000000 45 H 11.718881 9.269285 2.260745 10.120368 0.000000 46 H 8.539883 7.986970 4.803512 7.400220 4.302776 47 H 13.270535 11.140090 4.709060 11.263861 2.453420 48 H 10.582863 10.119075 6.352735 8.914180 4.963674 46 47 48 46 H 0.000000 47 H 4.961854 0.000000 48 H 2.478384 4.310830 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690683 0.0621046 0.0589225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3432445851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000003 -0.000031 0.000033 Rot= 1.000000 -0.000046 0.000003 0.000018 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1637 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1637 727. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368865 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018489 -0.000030974 0.000089917 2 9 0.000001940 -0.000001839 0.000012999 3 9 0.000032555 0.000004196 0.000002016 4 8 -0.000032990 -0.000057704 0.000010975 5 7 0.000053971 -0.000049843 -0.000050136 6 7 -0.000024368 -0.000003208 -0.000032627 7 7 -0.000035498 -0.000040002 0.000050364 8 7 -0.000080777 0.000057466 0.000034187 9 7 0.000033621 0.000036153 -0.000055203 10 6 0.000059189 0.000051962 -0.000086000 11 6 -0.000002693 -0.000036892 0.000045617 12 6 -0.000008419 0.000006260 0.000043861 13 6 -0.000001382 -0.000026739 0.000113253 14 6 0.000001294 0.000020874 0.000018461 15 6 0.000015444 0.000048208 -0.000111722 16 6 0.000010432 0.000021458 -0.000071403 17 6 -0.000023820 -0.000005174 -0.000026337 18 6 0.000025458 0.000013285 0.000011490 19 6 0.000020669 -0.000004633 0.000012827 20 6 0.000054022 0.000019647 -0.000012312 21 6 -0.000006862 0.000060093 -0.000047217 22 6 -0.000026498 -0.000011864 -0.000028566 23 6 -0.000075377 -0.000011011 0.000008973 24 6 -0.000032844 0.000005440 -0.000007264 25 6 0.000025936 -0.000014435 0.000048763 26 6 -0.000018875 -0.000010177 0.000027265 27 6 0.000005553 -0.000022314 0.000012784 28 6 0.000066931 0.000010323 -0.000000869 29 6 -0.000012489 0.000012269 -0.000028370 30 6 -0.000014803 0.000018042 -0.000030952 31 6 -0.000030337 -0.000053787 0.000101180 32 1 -0.000011148 0.000015171 -0.000021967 33 1 -0.000001780 -0.000018105 0.000002871 34 1 0.000015273 -0.000003381 0.000006348 35 1 0.000007608 0.000002521 -0.000021234 36 1 0.000002748 0.000005710 0.000002892 37 1 0.000002223 0.000004987 -0.000000800 38 1 0.000012267 -0.000002294 0.000004080 39 1 -0.000007751 -0.000001544 -0.000006619 40 1 -0.000000438 -0.000000414 -0.000002240 41 1 -0.000002658 0.000002917 -0.000000604 42 1 0.000009920 -0.000006613 -0.000012860 43 1 -0.000017678 -0.000016391 -0.000001101 44 1 -0.000002531 -0.000004087 0.000015756 45 1 0.000010382 0.000015163 -0.000024066 46 1 -0.000004588 0.000002041 0.000000999 47 1 -0.000008892 -0.000000515 -0.000009037 48 1 -0.000000428 -0.000000247 0.000011628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113253 RMS 0.000032577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084313 RMS 0.000019276 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.83D-07 DEPred=-7.82D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 9.19D-03 DXMaxT set to 3.74D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00165 0.00243 0.00349 0.00625 0.00710 Eigenvalues --- 0.00943 0.01060 0.01170 0.01456 0.01490 Eigenvalues --- 0.01581 0.01660 0.01729 0.01746 0.01904 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02110 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02189 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02331 0.02421 0.02443 0.02545 Eigenvalues --- 0.02899 0.03285 0.03744 0.04795 0.04953 Eigenvalues --- 0.05084 0.05485 0.05509 0.05619 0.05795 Eigenvalues --- 0.06623 0.07017 0.07943 0.09362 0.12854 Eigenvalues --- 0.14731 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16013 0.16060 0.16104 0.16151 0.17070 Eigenvalues --- 0.17403 0.18915 0.19084 0.21907 0.22225 Eigenvalues --- 0.22539 0.23060 0.23255 0.23626 0.24111 Eigenvalues --- 0.24142 0.24601 0.24855 0.24928 0.24998 Eigenvalues --- 0.25002 0.25082 0.25152 0.25435 0.25573 Eigenvalues --- 0.26380 0.26922 0.27470 0.28452 0.29407 Eigenvalues --- 0.30622 0.31516 0.32229 0.33272 0.34420 Eigenvalues --- 0.34520 0.34576 0.34646 0.34862 0.35096 Eigenvalues --- 0.35266 0.35426 0.35436 0.35525 0.35560 Eigenvalues --- 0.35598 0.35631 0.35677 0.35883 0.36011 Eigenvalues --- 0.36354 0.38791 0.40718 0.41128 0.41687 Eigenvalues --- 0.42307 0.42474 0.43161 0.44857 0.45387 Eigenvalues --- 0.45968 0.46150 0.46708 0.46874 0.46973 Eigenvalues --- 0.47278 0.47533 0.48067 0.48636 0.51037 Eigenvalues --- 0.51881 0.52625 0.53744 0.54431 0.59328 Eigenvalues --- 0.60584 0.64553 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.20185694D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97316 0.18686 0.22272 -0.27785 -0.14430 RFO-DIIS coefs: -0.01562 0.03817 -0.00862 0.02548 Iteration 1 RMS(Cart)= 0.00161838 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000161 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 3.33768 0.00007 -0.00005 0.00017 0.00012 3.33780 R2 3.25787 -0.00003 0.00018 -0.00015 0.00003 3.25790 R3 2.57285 0.00001 0.00008 -0.00003 0.00005 2.57290 R4 2.54984 -0.00003 -0.00014 0.00003 -0.00011 2.54973 R5 2.67596 -0.00004 -0.00005 -0.00005 -0.00010 2.67586 R6 1.84896 -0.00001 0.00003 -0.00003 0.00001 1.84897 R7 2.57555 -0.00008 0.00017 -0.00026 -0.00009 2.57546 R8 2.75630 0.00002 0.00001 -0.00001 0.00001 2.75631 R9 2.54540 0.00006 -0.00002 0.00012 0.00010 2.54549 R10 2.45681 -0.00001 -0.00009 0.00004 -0.00005 2.45677 R11 2.61730 0.00002 -0.00005 0.00004 -0.00001 2.61729 R12 2.50762 0.00003 -0.00001 0.00004 0.00003 2.50765 R13 2.50972 -0.00000 -0.00003 -0.00004 -0.00007 2.50965 R14 2.56818 0.00000 -0.00007 0.00005 -0.00002 2.56816 R15 2.20052 0.00006 -0.00006 0.00007 0.00001 2.20053 R16 2.97111 -0.00003 0.00031 -0.00029 0.00003 2.97113 R17 2.93932 0.00004 0.00000 0.00005 0.00005 2.93937 R18 2.91496 -0.00001 -0.00002 0.00008 0.00006 2.91502 R19 2.91007 -0.00003 0.00007 -0.00008 -0.00001 2.91006 R20 2.85866 -0.00003 0.00011 -0.00014 -0.00003 2.85862 R21 2.06555 -0.00001 0.00004 -0.00006 -0.00002 2.06554 R22 2.06320 -0.00000 0.00001 -0.00000 0.00001 2.06320 R23 2.05800 -0.00000 0.00005 -0.00006 -0.00001 2.05799 R24 2.64306 -0.00005 0.00003 -0.00005 -0.00002 2.64304 R25 2.64656 0.00003 -0.00007 0.00009 0.00002 2.64658 R26 2.06108 0.00002 -0.00007 0.00008 0.00001 2.06109 R27 2.06476 -0.00001 0.00002 -0.00004 -0.00002 2.06475 R28 2.06592 -0.00000 0.00001 -0.00002 -0.00001 2.06591 R29 2.62245 -0.00000 -0.00004 -0.00000 -0.00005 2.62240 R30 2.63618 -0.00003 0.00002 -0.00005 -0.00003 2.63616 R31 2.04670 -0.00000 0.00002 -0.00002 0.00000 2.04670 R32 2.59821 0.00001 -0.00003 0.00003 0.00000 2.59821 R33 2.78597 -0.00001 0.00006 -0.00003 0.00003 2.78600 R34 2.62592 0.00001 0.00006 -0.00000 0.00006 2.62597 R35 2.04657 -0.00000 0.00000 0.00000 0.00001 2.04658 R36 2.62404 0.00003 -0.00002 0.00005 0.00002 2.62406 R37 2.04811 0.00000 0.00001 0.00001 0.00001 2.04813 R38 2.04229 -0.00002 0.00006 -0.00008 -0.00002 2.04227 R39 2.04069 -0.00001 0.00002 -0.00003 -0.00001 2.04068 R40 2.65934 0.00003 -0.00008 0.00009 0.00001 2.65935 R41 2.65831 -0.00001 0.00003 0.00000 0.00004 2.65835 R42 2.04319 -0.00001 0.00005 -0.00006 -0.00002 2.04317 R43 2.62206 0.00003 -0.00006 0.00006 -0.00000 2.62206 R44 2.04921 -0.00003 0.00008 -0.00010 -0.00002 2.04919 R45 2.62405 0.00000 -0.00002 -0.00001 -0.00003 2.62402 R46 2.04684 0.00000 -0.00001 -0.00001 -0.00002 2.04683 R47 2.65836 -0.00001 0.00000 0.00002 0.00002 2.65837 R48 2.04919 -0.00001 0.00004 -0.00004 -0.00000 2.04919 R49 2.65590 0.00002 -0.00005 0.00005 0.00001 2.65591 R50 2.04946 -0.00001 0.00004 -0.00004 0.00001 2.04946 R51 2.70514 -0.00002 0.00006 -0.00009 -0.00003 2.70511 A1 1.55810 -0.00003 0.00008 -0.00015 -0.00006 1.55803 A2 1.87550 0.00001 0.00019 -0.00024 -0.00004 1.87546 A3 2.10129 0.00004 0.00024 -0.00010 0.00015 2.10144 A4 1.90676 -0.00005 -0.00011 0.00003 -0.00007 1.90668 A5 2.27498 0.00001 -0.00012 0.00007 -0.00006 2.27492 A6 1.96254 -0.00003 0.00020 -0.00019 0.00000 1.96255 A7 1.79285 0.00001 0.00038 -0.00038 -0.00000 1.79285 A8 1.79328 -0.00008 0.00057 -0.00068 -0.00010 1.79318 A9 1.87058 -0.00002 0.00019 -0.00024 -0.00005 1.87052 A10 1.90375 0.00005 0.00004 0.00017 0.00021 1.90396 A11 1.93048 -0.00001 -0.00007 0.00013 0.00006 1.93054 A12 1.91954 -0.00002 0.00022 -0.00032 -0.00010 1.91945 A13 1.91048 0.00001 -0.00014 0.00002 -0.00012 1.91036 A14 1.92818 -0.00001 -0.00023 0.00022 -0.00000 1.92818 A15 1.94554 0.00001 -0.00007 0.00004 -0.00003 1.94551 A16 1.97973 -0.00001 0.00022 -0.00028 -0.00006 1.97967 A17 1.85190 -0.00001 0.00004 -0.00010 -0.00006 1.85184 A18 1.91839 -0.00001 0.00004 -0.00007 -0.00002 1.91837 A19 1.89481 0.00000 -0.00003 0.00014 0.00011 1.89492 A20 1.86892 0.00001 -0.00023 0.00030 0.00007 1.86899 A21 1.95457 0.00004 0.00012 -0.00005 0.00008 1.95465 A22 1.88912 0.00001 0.00008 0.00006 0.00014 1.88926 A23 1.87297 -0.00002 -0.00015 0.00006 -0.00009 1.87289 A24 1.89733 -0.00002 0.00003 -0.00004 -0.00001 1.89732 A25 1.94224 -0.00001 -0.00020 0.00011 -0.00009 1.94214 A26 1.90647 -0.00000 0.00013 -0.00015 -0.00002 1.90645 A27 2.14533 0.00003 -0.00012 0.00018 0.00006 2.14539 A28 2.11010 -0.00003 0.00005 -0.00009 -0.00004 2.11007 A29 2.02775 -0.00001 0.00007 -0.00009 -0.00002 2.02772 A30 1.92852 0.00002 -0.00028 0.00025 -0.00002 1.92850 A31 1.93240 -0.00001 0.00004 -0.00008 -0.00003 1.93236 A32 1.91791 -0.00001 0.00008 -0.00011 -0.00002 1.91789 A33 1.89909 -0.00000 0.00006 -0.00003 0.00003 1.89912 A34 1.89558 -0.00000 0.00008 -0.00004 0.00004 1.89562 A35 1.88947 0.00001 0.00002 -0.00001 0.00001 1.88948 A36 1.97865 0.00003 -0.00014 0.00017 0.00003 1.97868 A37 2.10682 -0.00004 0.00019 -0.00019 0.00000 2.10682 A38 2.19708 0.00002 -0.00005 0.00002 -0.00003 2.19705 A39 2.08126 -0.00001 -0.00002 0.00003 0.00000 2.08127 A40 2.04067 -0.00001 0.00007 -0.00009 -0.00003 2.04064 A41 2.16125 0.00002 -0.00005 0.00007 0.00002 2.16128 A42 2.13337 0.00001 -0.00005 0.00006 0.00001 2.13338 A43 2.05947 0.00001 -0.00016 0.00011 -0.00005 2.05943 A44 2.09032 -0.00001 0.00021 -0.00017 0.00004 2.09035 A45 1.99868 0.00000 -0.00003 0.00002 -0.00001 1.99867 A46 2.07740 -0.00002 -0.00002 -0.00000 -0.00002 2.07738 A47 2.20709 0.00002 0.00005 -0.00001 0.00003 2.20713 A48 2.04634 0.00000 0.00002 -0.00000 0.00002 2.04637 A49 2.11154 -0.00000 0.00005 -0.00001 0.00004 2.11157 A50 2.12531 -0.00000 -0.00007 0.00001 -0.00006 2.12525 A51 2.06721 0.00000 0.00004 -0.00002 0.00002 2.06724 A52 2.12071 0.00000 0.00005 -0.00002 0.00003 2.12074 A53 2.09526 -0.00000 -0.00009 0.00003 -0.00006 2.09521 A54 1.92900 0.00007 -0.00027 0.00037 0.00010 1.92911 A55 2.14379 -0.00004 0.00010 -0.00019 -0.00009 2.14370 A56 2.21037 -0.00003 0.00017 -0.00018 -0.00002 2.21036 A57 1.92677 0.00003 -0.00011 0.00015 0.00005 1.92682 A58 2.10457 -0.00003 0.00015 -0.00021 -0.00006 2.10451 A59 2.25183 0.00000 -0.00005 0.00006 0.00001 2.25184 A60 2.06857 0.00002 -0.00001 0.00004 0.00003 2.06859 A61 2.08418 0.00000 0.00005 -0.00002 0.00003 2.08421 A62 2.13044 -0.00002 -0.00004 -0.00002 -0.00006 2.13038 A63 2.12445 0.00003 -0.00001 0.00004 0.00003 2.12448 A64 2.08917 -0.00002 -0.00002 -0.00003 -0.00004 2.08913 A65 2.06956 -0.00001 0.00003 -0.00002 0.00002 2.06958 A66 2.00285 0.00004 -0.00058 0.00066 0.00008 2.00292 A67 2.12318 -0.00002 0.00028 -0.00032 -0.00005 2.12313 A68 2.15715 -0.00003 0.00030 -0.00033 -0.00003 2.15713 A69 2.11119 0.00000 -0.00002 0.00001 -0.00000 2.11118 A70 2.10059 0.00001 -0.00003 0.00007 0.00004 2.10063 A71 2.07140 -0.00001 0.00005 -0.00009 -0.00004 2.07136 A72 2.11141 0.00001 -0.00008 0.00006 -0.00002 2.11139 A73 2.07526 -0.00001 -0.00008 0.00003 -0.00005 2.07521 A74 2.09652 -0.00000 0.00016 -0.00010 0.00006 2.09658 A75 2.09265 -0.00001 0.00007 -0.00009 -0.00002 2.09263 A76 2.09780 0.00001 0.00004 -0.00001 0.00003 2.09783 A77 2.09273 0.00001 -0.00011 0.00010 -0.00001 2.09272 A78 2.09233 -0.00000 0.00010 -0.00010 0.00000 2.09234 A79 2.09863 0.00000 -0.00000 0.00001 0.00001 2.09864 A80 2.09222 0.00000 -0.00010 0.00009 -0.00001 2.09221 A81 2.08922 0.00001 -0.00010 0.00012 0.00002 2.08924 A82 2.09640 -0.00003 0.00003 -0.00008 -0.00005 2.09635 A83 2.09756 0.00002 0.00008 -0.00005 0.00003 2.09759 A84 3.14050 0.00008 0.00016 0.00114 0.00130 3.14180 A85 3.14140 -0.00001 -0.00007 0.00048 0.00041 3.14181 D1 0.00655 0.00001 0.00004 0.00014 0.00018 0.00673 D2 3.11196 0.00000 -0.00019 0.00027 0.00008 3.11203 D3 -0.00368 -0.00000 0.00014 -0.00025 -0.00010 -0.00379 D4 3.13344 0.00000 0.00025 -0.00003 0.00022 3.13366 D5 -2.79995 0.00001 -0.00103 0.00043 -0.00060 -2.80054 D6 -0.72239 -0.00000 -0.00064 0.00001 -0.00063 -0.72302 D7 1.40171 0.00001 -0.00094 0.00048 -0.00045 1.40126 D8 3.12210 0.00002 0.00097 0.00017 0.00114 3.12324 D9 -0.00237 0.00001 0.00016 0.00006 0.00021 -0.00216 D10 -0.98679 -0.00001 0.00081 -0.00047 0.00034 -0.98645 D11 1.10447 -0.00000 0.00097 -0.00050 0.00046 1.10494 D12 -3.12314 -0.00001 0.00108 -0.00062 0.00046 -3.12267 D13 2.13358 -0.00000 0.00181 -0.00032 0.00149 2.13507 D14 -2.05834 0.00000 0.00197 -0.00036 0.00161 -2.05673 D15 -0.00276 -0.00000 0.00208 -0.00047 0.00161 -0.00115 D16 -0.00251 -0.00001 -0.00013 0.00015 0.00002 -0.00249 D17 -3.13802 -0.00000 -0.00028 0.00008 -0.00020 -3.13822 D18 -3.12472 -0.00001 -0.00105 0.00002 -0.00103 -3.12574 D19 0.02295 -0.00001 -0.00120 -0.00005 -0.00125 0.02170 D20 -0.00748 -0.00001 -0.00021 0.00002 -0.00020 -0.00768 D21 -3.11067 -0.00000 0.00003 -0.00012 -0.00009 -3.11077 D22 0.00464 0.00001 0.00033 -0.00022 0.00012 0.00476 D23 -3.13394 0.00000 0.00001 0.00000 0.00001 -3.13394 D24 0.00660 -0.00001 -0.00014 -0.00024 -0.00039 0.00621 D25 -3.13953 -0.00000 0.00003 0.00004 0.00007 -3.13946 D26 0.00608 -0.00000 0.00004 -0.00028 -0.00024 0.00583 D27 3.14131 -0.00001 0.00019 -0.00020 -0.00001 3.14130 D28 -0.00808 0.00001 0.00007 0.00033 0.00040 -0.00768 D29 3.13814 -0.00000 -0.00010 0.00004 -0.00006 3.13808 D30 -0.92815 0.00002 0.00030 0.00002 0.00032 -0.92783 D31 1.24841 0.00001 0.00047 -0.00025 0.00022 1.24863 D32 -2.98786 0.00002 0.00035 -0.00010 0.00024 -2.98762 D33 -2.99549 -0.00001 0.00002 0.00014 0.00016 -2.99534 D34 -0.81893 -0.00002 0.00019 -0.00014 0.00006 -0.81888 D35 1.22798 -0.00002 0.00007 0.00001 0.00008 1.22806 D36 1.16620 0.00001 0.00025 0.00005 0.00030 1.16650 D37 -2.94042 -0.00000 0.00042 -0.00023 0.00020 -2.94022 D38 -0.89351 0.00001 0.00030 -0.00008 0.00022 -0.89329 D39 1.14714 0.00002 0.00042 0.00021 0.00063 1.14777 D40 -0.93931 0.00000 0.00023 0.00019 0.00041 -0.93890 D41 -3.03966 0.00002 0.00017 0.00033 0.00051 -3.03916 D42 -3.08925 0.00001 0.00080 -0.00016 0.00063 -3.08862 D43 1.10748 -0.00001 0.00061 -0.00019 0.00042 1.10790 D44 -0.99287 0.00001 0.00055 -0.00004 0.00051 -0.99235 D45 -0.97836 0.00001 0.00062 -0.00020 0.00042 -0.97794 D46 -3.06481 -0.00001 0.00043 -0.00023 0.00021 -3.06460 D47 1.11802 0.00000 0.00038 -0.00008 0.00030 1.11832 D48 -3.10293 -0.00002 0.00110 -0.00041 0.00069 -3.10223 D49 0.04289 -0.00001 0.00079 -0.00003 0.00076 0.04365 D50 1.12300 0.00001 0.00100 -0.00020 0.00079 1.12379 D51 -2.01437 0.00001 0.00069 0.00017 0.00086 -2.01351 D52 -0.99328 0.00003 0.00096 0.00003 0.00099 -0.99229 D53 2.15254 0.00003 0.00065 0.00041 0.00106 2.15360 D54 1.12874 -0.00000 0.00048 -0.00048 -0.00001 1.12873 D55 -0.97655 -0.00000 0.00056 -0.00056 -0.00001 -0.97656 D56 -3.06293 -0.00000 0.00045 -0.00044 0.00001 -3.06292 D57 -1.08178 0.00001 0.00021 -0.00010 0.00011 -1.08167 D58 3.09612 0.00001 0.00029 -0.00018 0.00011 3.09622 D59 1.00974 0.00001 0.00018 -0.00005 0.00013 1.00986 D60 -3.12072 -0.00001 0.00047 -0.00050 -0.00003 -3.12075 D61 1.05717 -0.00001 0.00055 -0.00058 -0.00003 1.05714 D62 -1.02921 -0.00001 0.00045 -0.00046 -0.00001 -1.02922 D63 1.96085 0.00000 -0.00016 0.00014 -0.00002 1.96083 D64 -1.22175 -0.00000 -0.00043 0.00030 -0.00013 -1.22187 D65 -2.13119 -0.00000 -0.00006 -0.00006 -0.00012 -2.13131 D66 0.96940 -0.00000 -0.00032 0.00010 -0.00023 0.96917 D67 -0.07611 0.00001 -0.00020 0.00024 0.00004 -0.07607 D68 3.02448 0.00000 -0.00047 0.00040 -0.00007 3.02441 D69 -0.00153 0.00000 0.00005 -0.00006 -0.00001 -0.00154 D70 3.14101 0.00000 -0.00014 0.00016 0.00002 3.14103 D71 3.13602 0.00000 0.00035 -0.00042 -0.00008 3.13594 D72 -0.00463 -0.00000 0.00016 -0.00020 -0.00004 -0.00467 D73 -3.14138 -0.00000 0.00005 -0.00006 -0.00001 -3.14139 D74 0.00768 0.00000 0.00009 -0.00010 -0.00001 0.00767 D75 0.00417 0.00000 -0.00024 0.00030 0.00005 0.00422 D76 -3.12995 0.00000 -0.00021 0.00025 0.00005 -3.12991 D77 -3.13883 -0.00000 -0.00017 0.00020 0.00003 -3.13880 D78 0.00288 -0.00000 -0.00016 0.00019 0.00003 0.00291 D79 0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D80 -3.13964 0.00000 0.00003 -0.00003 -0.00001 -3.13965 D81 -0.00104 -0.00000 0.00016 -0.00018 -0.00002 -0.00106 D82 -3.14132 0.00000 0.00002 -0.00003 -0.00001 -3.14132 D83 3.13296 -0.00000 0.00011 -0.00013 -0.00002 3.13294 D84 -0.00732 -0.00000 -0.00002 0.00002 -0.00001 -0.00733 D85 0.00042 -0.00000 -0.00029 0.00031 0.00002 0.00044 D86 -3.13623 -0.00001 -0.00041 0.00007 -0.00034 -3.13656 D87 3.13874 0.00000 0.00006 0.00008 0.00014 3.13888 D88 0.00210 -0.00000 -0.00006 -0.00016 -0.00022 0.00188 D89 -3.06147 -0.00002 -0.00119 -0.00092 -0.00211 -3.06358 D90 0.08076 -0.00002 -0.00107 -0.00111 -0.00218 0.07858 D91 0.08352 -0.00002 -0.00156 -0.00068 -0.00224 0.08129 D92 -3.05744 -0.00002 -0.00143 -0.00086 -0.00230 -3.05973 D93 -3.14130 -0.00000 0.00012 -0.00016 -0.00004 -3.14134 D94 0.00165 0.00000 -0.00011 0.00015 0.00004 0.00169 D95 0.00018 -0.00000 0.00011 -0.00015 -0.00004 0.00014 D96 -3.14006 -0.00000 -0.00013 0.00017 0.00004 -3.14002 D97 3.14094 0.00000 -0.00020 0.00026 0.00006 3.14099 D98 -0.00203 -0.00000 0.00003 -0.00006 -0.00002 -0.00205 D99 -0.00195 0.00000 -0.00007 0.00011 0.00004 -0.00191 D100 3.13827 -0.00000 0.00016 -0.00020 -0.00004 3.13823 D101 -3.13740 -0.00000 -0.00001 -0.00015 -0.00016 -3.13756 D102 0.01012 -0.00001 -0.00009 -0.00023 -0.00032 0.00980 D103 0.00357 -0.00000 -0.00014 0.00004 -0.00010 0.00347 D104 -3.13210 -0.00000 -0.00022 -0.00004 -0.00026 -3.13236 D105 3.13832 0.00000 -0.00001 0.00013 0.00012 3.13844 D106 -0.00138 0.00000 -0.00002 0.00013 0.00011 -0.00127 D107 -0.00266 -0.00000 0.00012 -0.00005 0.00007 -0.00260 D108 3.14083 -0.00000 0.00010 -0.00005 0.00005 3.14087 D109 -0.00207 0.00000 0.00007 0.00000 0.00007 -0.00200 D110 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D111 3.13369 0.00000 0.00014 0.00008 0.00023 3.13392 D112 -0.00499 0.00000 0.00008 0.00007 0.00014 -0.00485 D113 0.00028 0.00000 -0.00002 0.00002 -0.00000 0.00028 D114 -3.14016 -0.00000 -0.00002 -0.00000 -0.00002 -3.14018 D115 3.13996 0.00000 -0.00001 0.00002 0.00001 3.13997 D116 -0.00048 -0.00000 -0.00001 0.00000 -0.00001 -0.00049 D117 -0.00038 0.00000 0.00002 -0.00003 -0.00001 -0.00039 D118 -3.14104 0.00000 -0.00004 0.00001 -0.00003 -3.14107 D119 3.13831 0.00000 0.00009 -0.00002 0.00007 3.13839 D120 -0.00235 0.00000 0.00003 0.00002 0.00005 -0.00229 D121 0.00127 -0.00000 -0.00005 0.00002 -0.00003 0.00124 D122 -3.14126 -0.00000 0.00002 -0.00002 -0.00000 -3.14127 D123 -3.14147 0.00000 -0.00005 0.00004 -0.00001 -3.14148 D124 -0.00082 -0.00000 0.00002 0.00000 0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008963 0.000006 NO RMS Displacement 0.001618 0.000004 NO Predicted change in Energy=-3.448182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764310 -1.772601 2.576963 2 9 0 -3.578272 -1.134203 1.745165 3 9 0 -7.048707 -1.132146 -1.419926 4 8 0 -0.881504 0.270325 -1.280586 5 7 0 -2.122497 2.065955 0.706230 6 7 0 1.551508 -1.021201 0.243000 7 7 0 -1.800516 2.768886 -0.416105 8 7 0 -3.447309 3.820214 0.724570 9 7 0 8.666148 1.001050 -1.656580 10 6 0 -1.573371 -0.218440 -0.145904 11 6 0 -0.893115 -1.575456 0.263664 12 6 0 -1.443284 0.811927 1.012044 13 6 0 -3.058089 -0.468662 -0.481313 14 6 0 -0.817264 -2.549681 -0.926520 15 6 0 0.479794 -1.399824 0.874064 16 6 0 -3.987570 -0.909709 0.466175 17 6 0 -3.546694 -0.264979 -1.777925 18 6 0 2.666116 -0.991053 1.064582 19 6 0 -5.326931 -1.140137 0.185518 20 6 0 -4.883554 -0.482305 -2.111968 21 6 0 -3.104543 2.709347 1.366599 22 6 0 2.426543 -1.367233 2.365153 23 6 0 -5.751326 -0.916437 -1.118648 24 6 0 3.961032 -0.571480 0.498295 25 6 0 -2.626166 3.806121 -0.358222 26 6 0 5.146586 -0.608194 1.255604 27 6 0 4.026290 -0.120021 -0.832431 28 6 0 6.356128 -0.205049 0.708129 29 6 0 5.231145 0.284974 -1.391388 30 6 0 6.407517 0.246096 -0.623327 31 6 0 7.653033 0.662478 -1.192944 32 1 0 -1.532832 -2.015132 1.033192 33 1 0 -0.384901 1.026685 1.172457 34 1 0 -1.874886 0.426269 1.934539 35 1 0 -0.167729 -2.150108 -1.706283 36 1 0 -1.810100 -2.721842 -1.348954 37 1 0 -0.414545 -3.510605 -0.595457 38 1 0 -1.072637 1.227306 -1.351180 39 1 0 -2.849506 0.066001 -2.537801 40 1 0 -6.007597 -1.480135 0.956225 41 1 0 -5.249086 -0.321149 -3.119483 42 1 0 -3.525659 2.343173 2.292095 43 1 0 3.115958 -1.424492 3.194352 44 1 0 -2.628241 4.572764 -1.120617 45 1 0 5.130930 -0.959223 2.281479 46 1 0 3.117055 -0.090258 -1.420297 47 1 0 7.262315 -0.239198 1.302726 48 1 0 5.267618 0.632196 -2.418184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467377 0.000000 3 F 8.799349 4.696991 0.000000 4 O 4.665075 4.289571 6.326194 0.000000 5 N 5.154397 3.666016 6.246274 2.951574 0.000000 6 N 2.575202 5.346392 8.760213 3.147840 4.821143 7 N 6.013476 4.802667 6.615831 2.799057 1.362872 8 N 7.242145 5.060139 6.488050 4.817231 2.198383 9 N 9.383766 12.886310 15.860744 9.582953 11.095573 10 C 3.910777 2.904202 5.695375 1.416006 2.499226 11 C 2.852591 3.098324 6.397054 2.406605 3.868736 12 C 3.741955 2.980446 6.412072 2.421793 1.458574 13 C 5.065969 2.381331 4.152859 2.433611 2.951250 14 C 3.921686 4.094465 6.409659 2.842872 5.066912 15 C 1.766288 4.158999 7.874794 3.047138 4.337247 16 C 5.270709 1.361520 3.602417 3.753838 3.520043 17 C 6.310525 3.628871 3.625497 2.763537 3.692238 18 C 2.552446 6.282998 10.028483 4.435819 5.692497 19 C 6.574362 2.343148 2.354151 4.888832 4.562737 20 C 7.453141 4.123858 2.364128 4.156206 4.696734 21 C 6.043249 3.891093 6.170755 4.230640 1.347017 22 C 1.724008 6.041233 10.206001 5.188081 5.935703 23 C 7.539501 3.601529 1.349257 5.014957 5.039171 24 C 3.997822 7.662405 11.189650 5.227161 6.633900 25 C 7.157708 5.453214 6.713610 4.049254 2.101171 26 C 4.722941 8.754399 12.496326 6.598630 7.764821 27 C 4.999549 8.093325 11.136655 4.943647 6.704740 28 C 6.100671 10.031504 13.604327 7.520923 8.777502 29 C 6.319338 9.458216 12.361383 6.113670 7.851620 30 C 6.794320 10.355238 13.550059 7.318634 8.822741 31 C 8.221698 11.747458 14.812608 8.543992 10.056719 32 H 2.778293 2.338111 6.101010 3.316792 4.136409 33 H 3.336064 3.898082 7.469090 2.614596 2.077665 34 H 3.494723 2.317856 6.359994 3.368702 2.063644 35 H 4.399705 4.957454 6.961760 2.559138 5.236079 36 H 4.789725 3.901358 5.474958 3.133692 5.219614 37 H 3.804550 4.597278 7.095698 3.870773 5.975744 38 H 5.272961 4.630581 6.425352 0.978431 2.457331 39 H 6.526939 4.507259 4.507603 2.344221 3.879703 40 H 6.969293 2.577540 2.617461 5.860397 5.266047 41 H 8.409349 5.207444 2.604773 4.775684 5.487250 42 H 5.951855 3.520517 6.186179 4.904315 2.135575 43 H 2.456135 6.855445 11.166801 6.235156 6.768706 44 H 8.089818 6.456372 7.223302 4.646252 3.142807 45 H 4.451546 8.727454 12.730823 7.095735 8.015317 46 H 4.933941 7.479129 10.219014 4.017215 6.051800 47 H 6.796990 10.886464 14.595052 8.558908 9.682160 48 H 7.142431 9.934958 12.482038 6.263927 8.150547 6 7 8 9 10 6 N 0.000000 7 N 5.102474 0.000000 8 N 6.975627 2.262379 0.000000 9 N 7.636492 10.687145 12.663072 0.000000 10 C 3.249699 3.008109 4.536528 10.421950 0.000000 11 C 2.506753 4.489852 5.987452 10.084901 1.572255 12 C 3.594519 2.448859 3.626092 10.457434 1.555449 13 C 4.698757 3.473825 4.472147 11.874302 1.542562 14 C 3.052066 5.432721 7.086522 10.152624 2.572109 15 C 1.300064 4.923667 6.534010 8.898581 2.579049 16 C 5.544693 4.369632 4.767685 12.972034 2.584734 17 C 5.536034 3.756066 4.791780 12.278887 2.561184 18 C 1.385011 6.023319 7.787031 6.882847 4.476098 19 C 6.879707 5.298869 5.331851 14.275302 3.879249 20 C 6.873595 4.790753 5.349805 13.638260 3.859060 21 C 6.071101 2.209540 1.328049 12.272206 3.633743 22 C 2.321413 6.535358 8.006451 7.792033 4.860499 23 C 7.429431 5.448309 5.580485 14.554370 4.346117 24 C 2.464393 6.722322 8.615201 5.408739 5.582943 25 C 6.412290 1.326991 1.359012 11.707712 4.165399 26 C 3.757729 7.903259 9.682346 4.843325 6.875606 27 C 2.844859 6.516960 8.590947 4.843997 5.642447 28 C 4.895592 8.754372 10.597659 3.518908 7.975369 29 C 4.232853 7.520987 9.606808 3.518855 6.935856 30 C 5.092877 8.589483 10.569236 2.595954 8.008640 31 C 6.490402 9.716482 11.698964 1.164470 9.327318 32 H 3.335485 5.005891 6.149124 10.970480 2.149422 33 H 2.967727 2.750047 4.169262 9.482911 2.168150 34 H 4.086153 3.319475 3.931336 11.150780 2.198819 35 H 2.833710 5.341072 7.232526 9.379214 2.853411 36 H 4.089854 5.569416 7.055384 11.122335 2.787542 37 H 3.281083 6.433125 8.042452 10.195097 3.518996 38 H 3.805696 1.944387 4.083011 9.746199 1.947718 39 H 5.318250 3.592710 5.009446 11.587112 2.725912 40 H 7.606535 6.134900 5.890877 15.109660 4.740139 41 H 7.618691 5.361829 5.930770 14.054254 4.729017 42 H 6.426152 3.239089 2.155208 12.885398 4.039446 43 H 3.364614 7.402131 8.756897 7.760116 5.882320 44 H 7.114927 2.106049 2.154511 11.857808 5.001844 45 H 4.119648 8.319898 9.942493 5.643469 7.168585 46 H 2.466607 5.776297 7.936190 5.660319 4.862161 47 H 5.860705 9.702466 11.467743 3.502350 8.953676 48 H 4.860565 7.650639 9.797464 3.502300 7.258510 11 12 13 14 15 11 C 0.000000 12 C 2.561709 0.000000 13 C 2.543048 2.545117 0.000000 14 C 1.539937 3.930692 3.090331 0.000000 15 C 1.512718 2.934129 3.901375 2.499327 0.000000 16 C 3.171732 3.120160 1.398639 3.831442 4.512642 17 C 3.595402 3.656226 1.400509 3.659855 4.953133 18 C 3.694742 4.487835 5.952244 4.304386 2.232351 19 C 4.455819 4.424524 2.458289 4.853919 5.853169 20 C 4.770976 4.823893 2.447763 4.713178 6.206749 21 C 4.946353 2.546702 3.676503 6.176359 5.474975 22 C 3.934431 4.642759 6.244277 4.770281 2.452395 23 C 5.093850 5.107477 2.803609 5.200900 6.559834 24 C 4.962436 5.602177 7.087896 5.364279 3.598107 25 C 5.687845 3.498862 4.298311 6.632594 6.186064 26 C 6.196574 6.745551 8.387672 6.640673 4.748810 27 C 5.245975 5.846952 7.101638 5.419604 4.138557 28 C 7.391014 7.871304 9.492721 7.721847 5.998860 29 C 6.611124 7.113520 8.373028 6.695865 5.526857 30 C 7.576546 8.039259 9.493616 7.752790 6.331598 31 C 8.953587 9.360945 10.794167 9.062830 7.744738 32 H 1.093035 2.828556 2.647962 2.153660 2.110591 33 H 2.802735 1.091800 3.480941 4.169297 2.593199 34 H 2.786144 1.089041 2.834998 4.261514 3.162869 35 H 2.176488 4.217819 3.561178 1.090680 2.764128 36 H 2.180734 4.265723 2.717921 1.092618 3.454440 37 H 2.170696 4.725108 4.031721 1.093235 2.723000 38 H 3.239663 2.427910 2.752271 3.809354 3.776713 39 H 3.790785 3.890407 2.135068 3.683479 4.987355 40 H 5.162039 5.107799 3.433539 5.623897 6.488408 41 H 5.656276 5.730402 3.432517 5.423697 7.066260 42 H 5.138138 2.884360 3.977038 6.452511 5.662552 43 H 4.968339 5.527271 7.248654 5.806709 3.511937 44 H 6.536627 4.482885 5.099946 7.351634 7.022140 45 H 6.382824 6.925946 8.656426 6.942754 4.879345 46 H 4.595977 5.246610 6.257579 4.665988 3.732855 47 H 8.329242 8.773643 10.475981 8.694105 6.894446 48 H 7.072529 7.538897 8.618628 7.026748 6.155587 16 17 18 19 20 16 C 0.000000 17 C 2.376138 0.000000 18 C 6.681036 6.870665 0.000000 19 C 1.387715 2.791102 8.042622 0.000000 20 C 2.762659 1.394994 8.206510 2.430590 0.000000 21 C 3.832501 4.350879 6.861828 4.599183 5.044993 22 C 6.704946 7.352525 1.374916 8.057217 8.617728 23 C 2.371190 2.391536 8.696286 1.389605 1.388591 24 C 7.955860 7.851183 1.474290 9.310610 9.222154 25 C 4.977158 4.408717 7.283234 5.661736 5.153835 26 C 9.173163 9.213752 2.517102 10.541470 10.581120 27 C 8.156711 7.633155 2.491471 9.463592 9.008539 28 C 10.370496 10.210286 3.789597 11.732066 11.591387 29 C 9.479584 8.803540 3.773513 10.769890 10.169320 30 C 10.515738 10.033973 4.286917 11.843696 11.412051 31 C 11.862888 11.253279 5.718385 13.176837 12.622248 32 H 2.751219 3.875700 4.322140 3.984890 4.844474 33 H 4.150624 4.513323 3.659454 5.485693 5.770821 34 H 2.899029 4.129789 4.835941 4.174844 5.123653 35 H 4.566109 3.869916 4.129380 5.587156 5.018481 36 H 3.364505 3.039070 5.371899 4.150239 3.878638 37 H 4.545133 4.662905 4.312115 5.510043 5.607357 38 H 4.045546 2.920614 4.973458 5.105413 4.245545 39 H 3.357241 1.083066 6.672077 3.874128 2.149261 40 H 2.155468 3.874044 8.688166 1.083003 3.416570 41 H 3.846397 2.168196 8.978062 3.405852 1.083822 42 H 3.758801 4.834042 7.138762 4.451483 5.405828 43 H 7.626800 8.393983 2.219493 8.967514 9.645566 44 H 5.867128 4.967833 7.985071 6.451833 5.623427 45 H 9.297571 9.605306 2.749029 10.667363 10.946220 46 H 7.396349 6.675626 2.681306 8.659202 8.040016 47 H 11.300855 11.239473 4.663373 12.670791 12.619087 48 H 9.816084 8.882958 4.640302 11.052822 10.216759 21 22 23 24 25 21 C 0.000000 22 C 6.943236 0.000000 23 C 5.131104 8.900429 0.000000 24 C 7.838375 2.544217 9.852076 0.000000 25 C 2.099230 7.727240 5.713793 7.955388 0.000000 26 C 8.893791 3.034118 11.157803 1.407268 9.083298 27 C 7.980591 3.786723 9.814172 1.406736 7.739163 28 C 9.921269 4.420185 12.265139 2.432033 9.894857 29 C 9.108664 4.970632 11.051354 2.432612 8.671981 30 C 10.025303 5.232782 12.224332 2.812785 9.713470 31 C 11.245727 6.640481 13.497235 4.244268 10.781521 32 H 4.990204 4.227357 4.861403 5.705506 6.084275 33 H 3.203981 3.880410 6.150074 4.679291 3.884780 34 H 2.654630 4.680210 5.113864 6.092310 4.152660 35 H 6.456143 4.890781 5.748375 4.939524 6.583149 36 H 6.208673 5.794714 4.341173 6.429802 6.652955 37 H 7.055038 4.629367 5.956901 5.383347 7.647355 38 H 3.702892 5.725995 5.151683 5.656325 3.170128 39 H 4.721934 7.343692 3.376350 7.483829 4.334622 40 H 5.113500 8.551756 2.165301 10.020425 6.411423 41 H 5.823049 9.491618 2.147080 9.898347 5.615926 42 H 1.080724 7.014354 5.216495 8.231857 3.158083 43 H 7.689209 1.079881 9.873643 2.951356 8.541200 44 H 3.144111 8.543126 6.315456 8.514848 1.081199 45 H 9.061922 2.736272 11.401149 2.167660 9.478875 46 H 7.369726 4.054271 8.911888 2.150551 7.020995 47 H 10.778206 5.077982 13.254303 3.414087 10.812281 48 H 9.419778 5.911830 11.202865 3.414945 8.753803 26 27 28 29 30 26 C 0.000000 27 C 2.419353 0.000000 28 C 1.387533 2.794405 0.000000 29 C 2.794900 1.388571 2.431806 0.000000 30 C 2.418707 2.418266 1.406751 1.405447 0.000000 31 C 3.727234 3.727673 2.459399 2.459153 1.431484 32 H 6.829610 6.162453 8.100479 7.544565 8.420592 33 H 5.768630 4.979268 6.868351 6.217991 7.069024 34 H 7.129666 6.540522 8.345791 7.847128 8.670256 35 H 6.276322 4.740745 7.223112 5.930988 7.081557 36 H 7.723129 6.410906 8.789375 7.656492 8.767236 37 H 6.540381 5.592247 7.646440 6.849360 7.788075 38 H 6.988785 5.299381 7.840850 6.373952 7.579264 39 H 8.875920 7.086569 9.764898 8.164504 9.454635 40 H 11.192216 10.282416 12.431777 11.616204 12.633682 41 H 11.282455 9.555295 12.220683 10.639029 11.934361 42 H 9.219149 8.535919 10.327250 9.720383 10.562453 43 H 2.923788 4.329588 4.262282 5.331538 5.310358 44 H 9.640368 8.147887 10.338795 8.957031 10.030567 45 H 1.084383 3.408948 2.131975 3.879178 3.394167 46 H 3.398191 1.083134 3.877495 2.147326 3.402269 47 H 2.148182 3.878783 1.084383 3.414478 2.162376 48 H 3.879425 2.149730 3.414625 1.084530 2.161008 31 32 33 34 35 31 C 0.000000 32 H 9.823717 0.000000 33 H 8.386666 3.254196 0.000000 34 H 10.030862 2.624856 1.778011 0.000000 35 H 8.326973 3.063731 4.292589 4.775739 0.000000 36 H 10.051311 2.500187 4.737105 4.549300 1.775372 37 H 9.102606 2.477802 4.869641 4.902291 1.773642 38 H 8.745364 4.050977 2.623351 3.475804 3.514524 39 H 10.605082 4.337826 4.556667 4.591460 3.576938 40 H 13.993660 4.507290 6.160001 4.655188 6.453051 41 H 13.082193 5.824503 6.625535 6.122663 5.582331 42 H 11.829345 4.954898 3.584842 2.554882 6.888562 43 H 6.647470 5.160496 4.727826 5.470006 5.943513 44 H 11.000008 7.017064 4.781782 5.205281 7.182905 45 H 4.589394 6.861406 5.966419 7.149924 6.737674 46 H 4.603629 5.598768 4.498181 6.036655 3.887747 47 H 2.682173 8.976704 7.752376 9.183162 8.240829 48 H 2.681854 8.072575 6.708151 8.366837 6.147440 36 37 38 39 40 36 H 0.000000 37 H 1.771294 0.000000 38 H 4.017415 4.842727 0.000000 39 H 3.204027 4.742768 2.431864 0.000000 40 H 4.947187 6.149208 6.083435 4.957045 0.000000 41 H 4.552441 6.317922 4.792425 2.499245 4.304647 42 H 6.469525 7.230747 4.531659 5.382434 4.749973 43 H 6.825745 5.583813 6.725936 8.406302 9.394230 44 H 7.343893 8.397446 3.696641 4.729512 7.236774 45 H 8.028996 6.748230 7.514077 9.378908 11.229177 46 H 5.586339 4.985112 4.392524 6.072321 9.530944 47 H 9.772597 8.558001 8.869344 10.820893 13.332312 48 H 7.904866 7.264441 6.456894 8.137726 11.957384 41 42 43 44 45 41 H 0.000000 42 H 6.273276 0.000000 43 H 10.538304 7.688982 0.000000 44 H 5.900397 4.174092 9.358518 0.000000 45 H 11.718459 9.265121 2.260514 10.118393 0.000000 46 H 8.540074 7.989311 4.803662 7.405539 4.302783 47 H 13.270185 11.136780 4.709081 11.262800 2.453405 48 H 10.583088 10.121062 6.352965 8.919436 4.963681 46 47 48 46 H 0.000000 47 H 4.961877 0.000000 48 H 2.478434 4.310837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690354 0.0620999 0.0589273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3169017609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000111 0.000063 0.000031 Rot= 1.000000 -0.000046 -0.000007 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3084 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3167 596. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368893 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026235 -0.000009040 0.000061951 2 9 -0.000000190 -0.000008815 -0.000003000 3 9 -0.000004955 0.000001002 -0.000005858 4 8 -0.000036356 0.000015351 0.000002833 5 7 0.000017601 -0.000013017 -0.000021494 6 7 -0.000020993 0.000010824 -0.000029795 7 7 0.000010779 -0.000005695 0.000051788 8 7 -0.000038857 0.000061887 0.000039537 9 7 0.000046401 0.000036471 -0.000002446 10 6 0.000019272 0.000016193 -0.000035356 11 6 0.000000428 -0.000019017 0.000031144 12 6 -0.000022364 -0.000007309 0.000014174 13 6 0.000006052 -0.000012399 0.000092860 14 6 -0.000003033 0.000020249 0.000028519 15 6 0.000004101 0.000016897 -0.000089950 16 6 0.000030543 0.000016645 -0.000046891 17 6 -0.000008590 -0.000002072 -0.000013298 18 6 0.000040661 0.000017463 0.000016511 19 6 -0.000014255 -0.000003980 -0.000012703 20 6 0.000032173 0.000015485 -0.000019610 21 6 -0.000002968 -0.000012134 -0.000012692 22 6 -0.000026165 -0.000022455 -0.000026068 23 6 -0.000014424 -0.000010555 0.000035508 24 6 -0.000038808 -0.000000347 -0.000010334 25 6 0.000007081 -0.000039243 -0.000032676 26 6 -0.000021608 -0.000009297 0.000022225 27 6 0.000006876 -0.000029556 0.000041776 28 6 0.000050157 0.000014989 -0.000015218 29 6 0.000001430 0.000021587 -0.000042801 30 6 0.000009732 0.000011236 0.000037042 31 6 -0.000060459 -0.000051289 -0.000012319 32 1 -0.000013350 0.000004808 -0.000015004 33 1 -0.000003904 -0.000006572 -0.000004003 34 1 0.000020937 -0.000001780 0.000006774 35 1 0.000005049 -0.000002114 -0.000018475 36 1 0.000000073 0.000003066 -0.000001985 37 1 0.000004841 0.000001273 -0.000002970 38 1 0.000010132 -0.000020529 0.000008533 39 1 -0.000011283 0.000002618 -0.000009727 40 1 0.000004290 0.000000248 -0.000000031 41 1 0.000003034 0.000003285 0.000001535 42 1 0.000008459 -0.000005835 -0.000002976 43 1 -0.000015594 -0.000015229 0.000000654 44 1 -0.000001358 0.000001974 0.000011312 45 1 0.000008195 0.000011785 -0.000017894 46 1 -0.000004226 0.000004191 -0.000005507 47 1 -0.000010520 -0.000000783 -0.000007267 48 1 -0.000000276 -0.000000463 0.000013674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092860 RMS 0.000023756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051272 RMS 0.000013030 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.84D-07 DEPred=-3.45D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.54D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00243 0.00347 0.00622 0.00689 Eigenvalues --- 0.00946 0.00995 0.01173 0.01463 0.01522 Eigenvalues --- 0.01584 0.01665 0.01735 0.01897 0.02003 Eigenvalues --- 0.02012 0.02061 0.02089 0.02095 0.02110 Eigenvalues --- 0.02115 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02333 0.02443 0.02451 0.02713 Eigenvalues --- 0.02927 0.03752 0.04228 0.04807 0.05004 Eigenvalues --- 0.05323 0.05510 0.05618 0.05775 0.05862 Eigenvalues --- 0.06757 0.07169 0.08002 0.09360 0.12858 Eigenvalues --- 0.14871 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16053 0.16099 0.16186 0.17069 Eigenvalues --- 0.17461 0.18837 0.19077 0.21870 0.22179 Eigenvalues --- 0.22491 0.23072 0.23223 0.23641 0.24012 Eigenvalues --- 0.24186 0.24612 0.24885 0.24939 0.24998 Eigenvalues --- 0.25002 0.25134 0.25296 0.25502 0.25711 Eigenvalues --- 0.26419 0.26895 0.27415 0.28467 0.30176 Eigenvalues --- 0.30573 0.31935 0.32307 0.33489 0.34420 Eigenvalues --- 0.34520 0.34561 0.34655 0.34836 0.35107 Eigenvalues --- 0.35294 0.35421 0.35436 0.35523 0.35532 Eigenvalues --- 0.35598 0.35634 0.35745 0.35886 0.36018 Eigenvalues --- 0.36156 0.39754 0.40688 0.41125 0.41759 Eigenvalues --- 0.42127 0.42424 0.43319 0.44812 0.45447 Eigenvalues --- 0.45918 0.46139 0.46694 0.46920 0.47043 Eigenvalues --- 0.47455 0.47626 0.48377 0.48938 0.51171 Eigenvalues --- 0.51473 0.52987 0.53742 0.54782 0.59049 Eigenvalues --- 0.61237 0.64527 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.71034082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18310 0.13508 -0.14027 -0.12095 -0.07088 RFO-DIIS coefs: -0.02523 0.00236 0.01249 0.00310 0.02121 Iteration 1 RMS(Cart)= 0.00154346 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33780 0.00005 0.00010 0.00004 0.00014 3.33794 R2 3.25790 -0.00003 0.00015 -0.00019 -0.00004 3.25786 R3 2.57290 -0.00000 0.00011 -0.00009 0.00003 2.57293 R4 2.54973 0.00001 -0.00020 0.00014 -0.00006 2.54967 R5 2.67586 -0.00002 -0.00015 0.00008 -0.00007 2.67579 R6 1.84897 -0.00002 0.00001 -0.00003 -0.00002 1.84895 R7 2.57546 -0.00004 -0.00000 -0.00008 -0.00009 2.57537 R8 2.75631 -0.00001 -0.00007 0.00007 0.00001 2.75631 R9 2.54549 0.00001 0.00010 -0.00005 0.00006 2.54555 R10 2.45677 0.00000 -0.00011 0.00010 -0.00002 2.45675 R11 2.61729 0.00003 -0.00004 0.00007 0.00004 2.61733 R12 2.50765 -0.00000 0.00001 -0.00000 0.00001 2.50766 R13 2.50965 0.00003 -0.00014 0.00014 -0.00000 2.50965 R14 2.56816 0.00003 -0.00005 0.00007 0.00003 2.56819 R15 2.20053 0.00005 -0.00003 0.00006 0.00003 2.20056 R16 2.97113 -0.00002 0.00022 -0.00020 0.00001 2.97115 R17 2.93937 -0.00000 0.00002 -0.00000 0.00002 2.93939 R18 2.91502 -0.00003 0.00013 -0.00013 0.00001 2.91503 R19 2.91006 -0.00002 0.00006 -0.00010 -0.00004 2.91002 R20 2.85862 -0.00002 0.00002 -0.00007 -0.00004 2.85858 R21 2.06554 -0.00000 0.00000 -0.00003 -0.00002 2.06551 R22 2.06320 -0.00001 0.00002 -0.00002 -0.00000 2.06320 R23 2.05799 -0.00000 -0.00000 -0.00001 -0.00001 2.05798 R24 2.64304 -0.00004 0.00002 -0.00008 -0.00005 2.64299 R25 2.64658 0.00003 -0.00000 0.00004 0.00004 2.64662 R26 2.06109 0.00001 -0.00004 0.00006 0.00002 2.06111 R27 2.06475 -0.00000 -0.00001 -0.00001 -0.00001 2.06473 R28 2.06591 0.00000 -0.00001 0.00000 -0.00001 2.06591 R29 2.62240 0.00001 -0.00007 0.00005 -0.00002 2.62238 R30 2.63616 -0.00002 -0.00002 -0.00001 -0.00004 2.63612 R31 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59821 0.00000 -0.00003 0.00003 0.00000 2.59821 R33 2.78600 -0.00002 0.00007 -0.00007 0.00000 2.78601 R34 2.62597 -0.00001 0.00008 -0.00006 0.00003 2.62600 R35 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R36 2.62406 0.00002 0.00000 0.00003 0.00004 2.62409 R37 2.04813 -0.00000 0.00002 -0.00001 0.00001 2.04813 R38 2.04227 -0.00001 0.00002 -0.00004 -0.00002 2.04225 R39 2.04068 -0.00001 0.00001 -0.00002 -0.00002 2.04066 R40 2.65935 0.00002 -0.00004 0.00007 0.00003 2.65938 R41 2.65835 -0.00002 0.00008 -0.00007 0.00001 2.65835 R42 2.04317 -0.00000 0.00000 -0.00001 -0.00001 2.04316 R43 2.62206 0.00003 -0.00005 0.00008 0.00003 2.62209 R44 2.04919 -0.00002 0.00003 -0.00008 -0.00004 2.04915 R45 2.62402 0.00001 -0.00005 0.00004 -0.00001 2.62401 R46 2.04683 0.00001 -0.00003 0.00002 -0.00001 2.04682 R47 2.65837 -0.00001 0.00003 -0.00003 0.00000 2.65838 R48 2.04919 -0.00001 0.00003 -0.00004 -0.00002 2.04917 R49 2.65591 0.00001 -0.00002 0.00003 0.00002 2.65593 R50 2.04946 -0.00001 0.00004 -0.00005 -0.00001 2.04945 R51 2.70511 -0.00001 0.00001 -0.00005 -0.00004 2.70507 A1 1.55803 -0.00001 -0.00002 -0.00003 -0.00005 1.55798 A2 1.87546 -0.00000 0.00004 -0.00008 -0.00003 1.87543 A3 2.10144 -0.00002 0.00013 -0.00005 0.00008 2.10152 A4 1.90668 -0.00001 -0.00002 -0.00004 -0.00006 1.90662 A5 2.27492 0.00003 -0.00009 0.00008 -0.00001 2.27492 A6 1.96255 -0.00002 0.00013 -0.00016 -0.00003 1.96252 A7 1.79285 0.00001 0.00007 -0.00002 0.00004 1.79290 A8 1.79318 -0.00004 0.00018 -0.00026 -0.00008 1.79310 A9 1.87052 0.00001 0.00005 -0.00003 0.00002 1.87054 A10 1.90396 0.00000 0.00001 0.00014 0.00015 1.90410 A11 1.93054 -0.00001 0.00004 -0.00006 -0.00001 1.93053 A12 1.91945 -0.00001 0.00001 -0.00007 -0.00006 1.91938 A13 1.91036 -0.00000 -0.00010 0.00002 -0.00008 1.91028 A14 1.92818 0.00001 -0.00002 -0.00000 -0.00002 1.92816 A15 1.94551 0.00001 -0.00005 0.00007 0.00002 1.94554 A16 1.97967 -0.00000 0.00001 -0.00004 -0.00003 1.97965 A17 1.85184 -0.00001 -0.00002 -0.00006 -0.00008 1.85176 A18 1.91837 -0.00001 0.00001 -0.00004 -0.00003 1.91833 A19 1.89492 -0.00000 0.00013 -0.00010 0.00003 1.89494 A20 1.86899 0.00001 -0.00007 0.00017 0.00010 1.86909 A21 1.95465 -0.00003 0.00003 -0.00006 -0.00003 1.95462 A22 1.88926 0.00001 0.00011 -0.00004 0.00007 1.88933 A23 1.87289 0.00002 -0.00008 0.00011 0.00003 1.87292 A24 1.89732 0.00000 -0.00001 -0.00001 -0.00002 1.89730 A25 1.94214 0.00001 -0.00012 0.00012 -0.00000 1.94214 A26 1.90645 -0.00001 0.00008 -0.00013 -0.00005 1.90640 A27 2.14539 0.00003 0.00005 0.00006 0.00011 2.14550 A28 2.11007 -0.00003 -0.00003 -0.00004 -0.00007 2.10999 A29 2.02772 -0.00001 -0.00001 -0.00002 -0.00004 2.02769 A30 1.92850 0.00002 -0.00019 0.00025 0.00006 1.92855 A31 1.93236 -0.00000 0.00001 -0.00004 -0.00003 1.93233 A32 1.91789 -0.00001 0.00003 -0.00007 -0.00004 1.91785 A33 1.89912 -0.00001 0.00006 -0.00006 0.00000 1.89913 A34 1.89562 -0.00001 0.00008 -0.00008 0.00000 1.89562 A35 1.88948 0.00000 0.00001 -0.00001 0.00000 1.88948 A36 1.97868 0.00001 -0.00006 0.00009 0.00003 1.97870 A37 2.10682 -0.00004 0.00013 -0.00021 -0.00007 2.10674 A38 2.19705 0.00003 -0.00007 0.00012 0.00005 2.19709 A39 2.08127 -0.00000 0.00002 -0.00002 0.00001 2.08127 A40 2.04064 -0.00001 -0.00003 -0.00000 -0.00004 2.04061 A41 2.16128 0.00001 0.00001 0.00002 0.00003 2.16131 A42 2.13338 0.00001 -0.00000 0.00003 0.00002 2.13341 A43 2.05943 0.00001 -0.00017 0.00019 0.00002 2.05945 A44 2.09035 -0.00002 0.00017 -0.00022 -0.00005 2.09031 A45 1.99867 -0.00000 -0.00003 0.00002 -0.00001 1.99866 A46 2.07738 -0.00001 -0.00001 -0.00001 -0.00002 2.07736 A47 2.20713 0.00001 0.00004 -0.00001 0.00003 2.20716 A48 2.04637 0.00000 0.00004 -0.00002 0.00002 2.04638 A49 2.11157 -0.00000 0.00006 -0.00005 0.00001 2.11159 A50 2.12525 0.00000 -0.00010 0.00007 -0.00003 2.12521 A51 2.06724 -0.00000 0.00005 -0.00004 0.00001 2.06725 A52 2.12074 -0.00000 0.00007 -0.00006 0.00001 2.12075 A53 2.09521 0.00000 -0.00012 0.00010 -0.00002 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-0.00000 0.00034 -0.00058 -0.00024 -3.12099 D61 1.05714 -0.00001 0.00038 -0.00064 -0.00027 1.05687 D62 -1.02922 -0.00000 0.00034 -0.00057 -0.00023 -1.02944 D63 1.96083 -0.00000 -0.00012 0.00016 0.00004 1.96087 D64 -1.22187 -0.00000 -0.00009 0.00003 -0.00005 -1.22193 D65 -2.13131 0.00000 -0.00017 0.00020 0.00002 -2.13129 D66 0.96917 0.00000 -0.00014 0.00007 -0.00007 0.96910 D67 -0.07607 0.00000 -0.00006 0.00015 0.00010 -0.07597 D68 3.02441 0.00000 -0.00002 0.00002 0.00000 3.02441 D69 -0.00154 -0.00000 -0.00001 -0.00000 -0.00001 -0.00156 D70 3.14103 0.00000 -0.00005 0.00010 0.00004 3.14108 D71 3.13594 -0.00001 0.00012 -0.00024 -0.00012 3.13582 D72 -0.00467 -0.00000 0.00008 -0.00014 -0.00006 -0.00473 D73 -3.14139 -0.00000 0.00003 -0.00006 -0.00004 -3.14143 D74 0.00767 -0.00000 0.00001 -0.00004 -0.00003 0.00763 D75 0.00422 0.00000 -0.00010 0.00017 0.00007 0.00429 D76 -3.12991 0.00000 -0.00012 0.00019 0.00007 -3.12984 D77 -3.13880 0.00000 -0.00005 0.00013 0.00007 -3.13873 D78 0.00291 0.00000 -0.00005 0.00012 0.00007 0.00297 D79 0.00183 0.00000 -0.00002 0.00003 0.00001 0.00184 D80 -3.13965 0.00000 -0.00001 0.00002 0.00001 -3.13964 D81 -0.00106 -0.00000 0.00006 -0.00009 -0.00003 -0.00109 D82 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13294 -0.00000 0.00008 -0.00011 -0.00003 3.13291 D84 -0.00733 0.00000 0.00002 -0.00002 -0.00001 -0.00733 D85 0.00044 -0.00001 -0.00001 -0.00020 -0.00020 0.00024 D86 -3.13656 -0.00001 -0.00031 -0.00011 -0.00043 -3.13699 D87 3.13888 -0.00000 0.00009 -0.00006 0.00003 3.13891 D88 0.00188 -0.00000 -0.00022 0.00003 -0.00019 0.00169 D89 -3.06358 -0.00001 -0.00173 -0.00072 -0.00245 -3.06604 D90 0.07858 -0.00002 -0.00169 -0.00084 -0.00252 0.07606 D91 0.08129 -0.00002 -0.00183 -0.00087 -0.00270 0.07859 D92 -3.05973 -0.00002 -0.00179 -0.00098 -0.00277 -3.06250 D93 -3.14134 -0.00000 0.00002 -0.00004 -0.00002 -3.14136 D94 0.00169 0.00000 -0.00003 0.00006 0.00003 0.00172 D95 0.00014 -0.00000 0.00001 -0.00003 -0.00002 0.00012 D96 -3.14002 0.00000 -0.00004 0.00007 0.00003 -3.13998 D97 3.14099 0.00000 -0.00004 0.00007 0.00003 3.14102 D98 -0.00205 -0.00000 0.00001 -0.00004 -0.00003 -0.00208 D99 -0.00191 -0.00000 0.00002 -0.00002 0.00001 -0.00191 D100 3.13823 -0.00000 0.00007 -0.00012 -0.00005 3.13819 D101 -3.13756 -0.00000 -0.00009 -0.00009 -0.00018 -3.13774 D102 0.00980 -0.00000 -0.00020 -0.00017 -0.00037 0.00943 D103 0.00347 -0.00000 -0.00013 0.00002 -0.00011 0.00335 D104 -3.13236 -0.00000 -0.00025 -0.00006 -0.00030 -3.13266 D105 3.13844 0.00000 0.00006 0.00008 0.00014 3.13858 D106 -0.00127 0.00000 0.00003 0.00010 0.00013 -0.00114 D107 -0.00260 0.00000 0.00010 -0.00003 0.00007 -0.00253 D108 3.14087 0.00000 0.00008 -0.00002 0.00006 3.14094 D109 -0.00200 -0.00000 0.00008 -0.00003 0.00005 -0.00195 D110 -3.14076 0.00000 -0.00000 -0.00001 -0.00001 -3.14077 D111 3.13392 0.00000 0.00020 0.00005 0.00024 3.13416 D112 -0.00485 0.00000 0.00011 0.00007 0.00018 -0.00466 D113 0.00028 0.00000 -0.00002 0.00004 0.00002 0.00030 D114 -3.14018 -0.00000 -0.00002 -0.00001 -0.00004 -3.14022 D115 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D116 -0.00049 -0.00000 -0.00000 -0.00003 -0.00003 -0.00052 D117 -0.00039 0.00000 0.00000 0.00004 0.00005 -0.00034 D118 -3.14107 0.00000 -0.00005 0.00009 0.00004 -3.14103 D119 3.13839 0.00000 0.00008 0.00002 0.00010 3.13849 D120 -0.00229 0.00000 0.00003 0.00006 0.00010 -0.00220 D121 0.00124 -0.00000 -0.00003 -0.00005 -0.00008 0.00116 D122 -3.14127 -0.00000 0.00002 -0.00009 -0.00008 -3.14134 D123 -3.14148 -0.00000 -0.00003 0.00000 -0.00002 -3.14150 D124 -0.00080 -0.00000 0.00002 -0.00004 -0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009565 0.000006 NO RMS Displacement 0.001543 0.000004 NO Predicted change in Energy=-1.941396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764136 -1.773087 2.576464 2 9 0 -3.578417 -1.133627 1.745114 3 9 0 -7.048732 -1.132093 -1.420088 4 8 0 -0.881677 0.270581 -1.280884 5 7 0 -2.122736 2.065761 0.706655 6 7 0 1.551503 -1.021161 0.242638 7 7 0 -1.801471 2.768910 -0.415694 8 7 0 -3.446742 3.820712 0.726800 9 7 0 8.666467 1.001178 -1.655779 10 6 0 -1.573368 -0.218295 -0.146193 11 6 0 -0.893126 -1.575407 0.263108 12 6 0 -1.443205 0.811790 1.012012 13 6 0 -3.058123 -0.468516 -0.481456 14 6 0 -0.817177 -2.549369 -0.927260 15 6 0 0.479748 -1.399871 0.873562 16 6 0 -3.987653 -0.909315 0.466058 17 6 0 -3.546689 -0.265171 -1.778160 18 6 0 2.666042 -0.991140 1.064351 19 6 0 -5.327006 -1.139758 0.185424 20 6 0 -4.883527 -0.482508 -2.112205 21 6 0 -3.103914 2.709439 1.368095 22 6 0 2.426372 -1.367757 2.364778 23 6 0 -5.751390 -0.916349 -1.118810 24 6 0 3.961011 -0.571501 0.498229 25 6 0 -2.626606 3.806503 -0.356771 26 6 0 5.146063 -0.605546 1.256480 27 6 0 4.026840 -0.122761 -0.833392 28 6 0 6.355672 -0.202557 0.708996 29 6 0 5.231730 0.282091 -1.392365 30 6 0 6.407598 0.245780 -0.623390 31 6 0 7.653161 0.661933 -1.193016 32 1 0 -1.532940 -2.015191 1.032475 33 1 0 -0.384818 1.026642 1.172259 34 1 0 -1.874504 0.425796 1.934500 35 1 0 -0.167734 -2.149593 -1.707009 36 1 0 -1.810014 -2.721588 -1.349651 37 1 0 -0.414319 -3.510290 -0.596362 38 1 0 -1.073096 1.227494 -1.351507 39 1 0 -2.849480 0.065554 -2.538128 40 1 0 -6.007713 -1.479554 0.956185 41 1 0 -5.249012 -0.321610 -3.119782 42 1 0 -3.524375 2.343078 2.293802 43 1 0 3.115731 -1.425554 3.193975 44 1 0 -2.628993 4.573366 -1.118937 45 1 0 5.130000 -0.954161 2.283148 46 1 0 3.117988 -0.095011 -1.421942 47 1 0 7.261453 -0.234622 1.304310 48 1 0 5.268637 0.627166 -2.419861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467418 0.000000 3 F 8.799103 4.696977 0.000000 4 O 4.665235 4.289625 6.326092 0.000000 5 N 5.154315 3.665173 6.246178 2.951814 0.000000 6 N 2.575283 5.346603 8.760194 3.148028 4.821248 7 N 6.013742 4.801711 6.615163 2.799325 1.362827 8 N 7.241776 5.059622 6.489510 4.818068 2.198465 9 N 9.383776 12.886453 15.861081 9.583390 11.096005 10 C 3.910775 2.904324 5.695388 1.415967 2.499212 11 C 2.852579 3.098758 6.396966 2.406598 3.868692 12 C 3.741851 2.980138 6.412155 2.421899 1.458577 13 C 5.065811 2.381322 4.152870 2.433571 2.951121 14 C 3.921638 4.095163 6.409667 2.842769 5.066911 15 C 1.766364 4.159230 7.874678 3.047216 4.337209 16 C 5.270618 1.361534 3.602413 3.753805 3.519500 17 C 6.310291 3.628868 3.625476 2.763441 3.692586 18 C 2.552483 6.283074 10.028417 4.436032 5.692537 19 C 6.574206 2.343124 2.354160 4.888769 4.562277 20 C 7.452873 4.123855 2.364128 4.156085 4.696979 21 C 6.042765 3.890560 6.171946 4.231248 1.347047 22 C 1.723987 6.041216 10.205800 5.188275 5.935722 23 C 7.539305 3.601539 1.349226 5.014895 5.039090 24 C 3.997859 7.662486 11.189667 5.227425 6.634046 25 C 7.157711 5.452408 6.713834 4.049877 2.101177 26 C 4.723007 8.754096 12.496172 6.598444 7.763609 27 C 4.999593 8.093855 11.136932 4.944543 6.706613 28 C 6.100759 10.031279 13.604230 7.520818 8.776598 29 C 6.319395 9.458686 12.361652 6.114435 7.853377 30 C 6.794376 10.355340 13.550132 7.318910 8.823148 31 C 8.221737 11.747553 14.812689 8.544258 10.057218 32 H 2.778322 2.338587 6.100729 3.316704 4.136204 33 H 3.336220 3.897949 7.469147 2.614652 2.077719 34 H 3.494227 2.317540 6.360261 3.368753 2.063664 35 H 4.399804 4.958035 6.961736 2.559012 5.236126 36 H 4.789601 3.902108 5.475000 3.133627 5.219665 37 H 3.804399 4.598103 7.095758 3.870656 5.975691 38 H 5.273316 4.630399 6.424997 0.978423 2.457735 39 H 6.526704 4.507277 4.507559 2.344130 3.880412 40 H 6.969176 2.577509 2.617465 5.860350 5.265413 41 H 8.409040 5.207444 2.604772 4.775547 5.487692 42 H 5.950969 3.520150 6.187963 4.904842 2.135540 43 H 2.456033 6.855366 11.166558 6.235424 6.768868 44 H 8.089918 6.455538 7.223369 4.646859 3.142796 45 H 4.451678 8.726868 12.730559 7.095251 8.012954 46 H 4.933944 7.480028 10.219479 4.018815 6.055167 47 H 6.797085 10.886014 14.594835 8.558564 9.680493 48 H 7.142479 9.935683 12.482473 6.265045 8.153346 6 7 8 9 10 6 N 0.000000 7 N 5.102987 0.000000 8 N 6.975715 2.262409 0.000000 9 N 7.636528 10.688331 12.663186 0.000000 10 C 3.249708 3.007999 4.537093 10.422101 0.000000 11 C 2.506754 4.489872 5.987826 10.084975 1.572263 12 C 3.594429 2.448881 3.626171 10.457459 1.555460 13 C 4.698764 3.473388 4.473073 11.874555 1.542566 14 C 3.052003 5.432737 7.087204 10.152666 2.572120 15 C 1.300056 4.923909 6.534014 8.898594 2.579013 16 C 5.544788 4.368778 4.767990 12.972237 2.584788 17 C 5.535947 3.756028 4.793668 12.279243 2.561154 18 C 1.385031 6.023885 7.786782 6.882844 4.476082 19 C 6.879769 5.297964 5.332423 14.275536 3.879286 20 C 6.873503 4.790505 5.351822 13.638622 3.859037 21 C 6.070992 2.209479 1.328049 12.272076 3.634180 22 C 2.321423 6.535878 8.006037 7.792017 4.860469 23 C 7.429452 5.447693 5.581883 14.554719 4.346162 24 C 2.464397 6.723080 8.615020 5.408733 5.582955 25 C 6.412661 1.326996 1.359026 11.708577 4.165651 26 C 3.757855 7.902617 9.680321 4.843146 6.875189 27 C 2.844690 6.519620 8.592997 4.844141 5.643023 28 C 4.895676 8.754058 10.595957 3.518653 7.975041 29 C 4.232703 7.523569 9.608776 3.519075 6.936332 30 C 5.092819 8.590584 10.569349 2.595948 8.008677 31 C 6.490312 9.717698 11.699206 1.164485 9.327352 32 H 3.335524 5.005689 6.149295 10.970556 2.149355 33 H 2.967664 2.750273 4.169009 9.482837 2.168141 34 H 4.085781 3.319478 3.931402 11.150481 2.198822 35 H 2.833770 5.341186 7.233247 9.379397 2.853396 36 H 4.089820 5.569373 7.056360 11.122471 2.787614 37 H 3.280874 6.433132 8.043005 10.194919 3.518988 38 H 3.806083 1.944798 4.083911 9.746943 1.947655 39 H 5.318106 3.593213 5.011754 11.587535 2.725873 40 H 7.606643 6.133839 5.891011 15.109863 4.740193 41 H 7.618545 5.361804 5.933228 14.054666 4.728981 42 H 6.425722 3.238996 2.155208 12.884739 4.039879 43 H 3.364630 7.402845 8.756500 7.760142 5.882334 44 H 7.115418 2.106040 2.154518 11.859011 5.002058 45 H 4.119929 8.318071 9.938920 5.643146 7.167869 46 H 2.466264 5.780629 7.940130 5.660559 4.863287 47 H 5.860830 9.701352 11.464933 3.501913 8.953116 48 H 4.860347 7.654423 9.800920 3.502707 7.259299 11 12 13 14 15 11 C 0.000000 12 C 2.561670 0.000000 13 C 2.542990 2.545111 0.000000 14 C 1.539918 3.930659 3.090393 0.000000 15 C 1.512696 2.934000 3.901285 2.499265 0.000000 16 C 3.171903 3.120014 1.398611 3.831845 4.512691 17 C 3.595121 3.656440 1.400531 3.659485 4.952915 18 C 3.694730 4.487673 5.952203 4.304347 2.232340 19 C 4.455908 4.424443 2.458276 4.854238 5.853168 20 C 4.770728 4.824081 2.447782 4.712878 6.206535 21 C 4.946563 2.546728 3.677273 6.176803 5.474817 22 C 3.934361 4.642631 6.244147 4.770150 2.452366 23 C 5.093799 5.107575 2.803651 5.200952 6.559757 24 C 4.962434 5.602054 7.087922 5.364239 3.598092 25 C 5.688071 3.498901 4.298551 6.632994 6.186233 26 C 6.196710 6.744409 8.387364 6.641341 4.748903 27 C 5.245813 5.848102 7.102120 5.418648 4.138425 28 C 7.391116 7.870400 9.492494 7.722345 5.998927 29 C 6.610957 7.114518 8.373460 6.694981 5.526731 30 C 7.576487 8.039279 9.493694 7.752584 6.331543 31 C 8.953491 9.361008 10.794251 9.062545 7.744652 32 H 1.093022 2.828479 2.647711 2.153654 2.110636 33 H 2.802782 1.091798 3.480924 4.169265 2.593194 34 H 2.785941 1.089034 2.835065 4.261364 3.162459 35 H 2.176522 4.217783 3.561229 1.090691 2.764175 36 H 2.180690 4.265766 2.718064 1.092611 3.454363 37 H 2.170649 4.725023 4.031785 1.093232 2.722848 38 H 3.239695 2.428170 2.752049 3.809223 3.776943 39 H 3.790382 3.890754 2.135102 3.682795 4.987069 40 H 5.162223 5.107653 3.433525 5.624370 6.488477 41 H 5.655944 5.730662 3.432541 5.423211 7.065984 42 H 5.138259 2.884284 3.978003 6.452922 5.662132 43 H 4.968236 5.527257 7.248530 5.806488 3.511891 44 H 6.536872 4.482911 5.100109 7.352060 7.022384 45 H 6.383146 6.923972 8.655879 6.944086 4.879594 46 H 4.595650 5.248895 6.258464 4.664130 3.732601 47 H 8.329403 8.772199 10.475558 8.694954 6.894554 48 H 7.072268 7.540601 8.619331 7.025338 6.155402 16 17 18 19 20 16 C 0.000000 17 C 2.376107 0.000000 18 C 6.681041 6.870584 0.000000 19 C 1.387705 2.791073 8.042600 0.000000 20 C 2.762643 1.394976 8.206413 2.430586 0.000000 21 C 3.832760 4.352387 6.861410 4.599691 5.046586 22 C 6.704851 7.352353 1.374916 8.057073 8.617521 23 C 2.371207 2.391543 8.696260 1.389619 1.388609 24 C 7.955904 7.851201 1.474291 9.310640 9.222155 25 C 4.976790 4.409697 7.283481 5.661416 5.154693 26 C 9.172885 9.213514 2.517162 10.541239 10.580920 27 C 8.157165 7.633559 2.491442 9.463968 9.008853 28 C 10.370289 10.210123 3.789658 11.731898 11.591253 29 C 9.479991 8.803919 3.773503 10.770236 10.169622 30 C 10.515816 10.034062 4.286919 11.843767 11.412120 31 C 11.862964 11.253381 5.718366 13.176909 12.622330 32 H 2.751256 3.875232 4.322169 3.984823 4.844024 33 H 4.150551 4.513445 3.659349 5.485650 5.770929 34 H 2.899008 4.130071 4.835434 4.174925 5.123969 35 H 4.566431 3.869554 4.129495 5.587411 5.018174 36 H 3.365003 3.038692 5.371865 4.150648 3.878331 37 H 4.545605 4.662530 4.311926 5.510454 5.607055 38 H 4.045261 2.920402 4.973918 5.105075 4.245251 39 H 3.357222 1.083066 6.671989 3.874099 2.149216 40 H 2.155467 3.874017 8.688169 1.083003 3.416564 41 H 3.846384 2.168187 8.977935 3.405853 1.083826 42 H 3.759432 4.835735 7.137914 4.452513 5.407783 43 H 7.626670 8.393835 2.219512 8.967322 9.645362 44 H 5.866682 4.968721 7.985479 6.451389 5.624177 45 H 9.297066 9.604888 2.749168 10.666952 10.945881 46 H 7.397147 6.676359 2.681223 8.659853 8.040576 47 H 11.300454 11.239150 4.663443 12.670456 12.618818 48 H 9.816732 8.883582 4.640275 11.053379 10.217264 21 22 23 24 25 21 C 0.000000 22 C 6.942692 0.000000 23 C 5.132267 8.900277 0.000000 24 C 7.838010 2.544238 9.852130 0.000000 25 C 2.099175 7.727378 5.714045 7.955793 0.000000 26 C 8.891778 3.034141 11.157647 1.407285 9.082023 27 C 7.982203 3.786794 9.814531 1.406740 7.741746 28 C 9.919572 4.420260 12.265044 2.432065 9.893924 29 C 9.110166 4.970730 11.051697 2.432631 8.674525 30 C 10.025192 5.232859 12.224441 2.812786 9.714251 31 C 11.245721 6.640547 13.497350 4.244248 10.782450 32 H 4.990264 4.227334 4.861152 5.705537 6.084261 33 H 3.203693 3.880468 6.150147 4.679167 3.884736 34 H 2.654674 4.679690 5.114128 6.091856 4.152681 35 H 6.456595 4.890818 5.748398 4.939634 6.583637 36 H 6.209378 5.794550 4.341269 6.429795 6.653466 37 H 7.055356 4.629074 5.956996 5.383133 7.647684 38 H 3.703595 5.726463 5.151373 5.656867 3.170832 39 H 4.723710 7.343533 3.376341 7.483855 4.336206 40 H 5.113647 8.551633 2.165295 10.020466 6.410783 41 H 5.824924 9.491382 2.147088 9.898332 5.617166 42 H 1.080713 7.013324 5.218177 8.231030 3.158028 43 H 7.688693 1.079872 9.873461 2.951431 8.541467 44 H 3.144058 8.543414 6.315563 8.515459 1.081194 45 H 9.058512 2.736299 11.400850 2.167695 9.476182 46 H 7.373013 4.054315 8.912483 2.150532 7.025437 47 H 10.775547 5.078050 13.254069 3.414113 10.810347 48 H 9.422531 5.911934 11.203400 3.414959 8.757819 26 27 28 29 30 26 C 0.000000 27 C 2.419361 0.000000 28 C 1.387549 2.794421 0.000000 29 C 2.794927 1.388566 2.431840 0.000000 30 C 2.418705 2.418249 1.406753 1.405455 0.000000 31 C 3.727207 3.727637 2.459364 2.459136 1.431463 32 H 6.829814 6.162297 8.100646 7.544409 8.420571 33 H 5.767302 4.980611 6.867295 6.219105 7.069017 34 H 7.128235 6.541254 8.344607 7.847754 8.669971 35 H 6.277164 4.739800 7.223769 5.930118 7.081456 36 H 7.723766 6.410093 8.789878 7.655722 8.767090 37 H 6.541285 5.590655 7.647080 6.847893 7.787640 38 H 6.988531 5.301036 7.840746 6.375444 7.579887 39 H 8.875705 7.086986 9.764759 8.164902 9.454744 40 H 11.191997 10.282788 12.431617 11.616547 12.633755 41 H 11.282281 9.555550 12.220572 10.639285 11.934423 42 H 9.216665 8.537010 10.325075 9.721362 10.561853 43 H 2.923790 4.329789 4.262400 5.331793 5.310557 44 H 9.639255 8.150783 10.338035 8.959954 10.031627 45 H 1.084361 3.408961 2.131932 3.879184 3.394124 46 H 3.398188 1.083131 3.877507 2.147321 3.402257 47 H 2.148196 3.878789 1.084374 3.414502 2.162379 48 H 3.879444 2.149729 3.414650 1.084522 2.161017 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.386694 3.254300 0.000000 34 H 10.030629 2.624639 1.777974 0.000000 35 H 8.326780 3.063760 4.292526 4.775593 0.000000 36 H 10.051091 2.500059 4.737134 4.549268 1.775378 37 H 9.102070 2.477851 4.869562 4.902058 1.773651 38 H 8.746002 4.050905 2.623635 3.476034 3.514368 39 H 10.605210 4.337278 4.556887 4.591814 3.576227 40 H 13.993732 4.507363 6.159924 4.655200 6.453442 41 H 13.082273 5.823972 6.625691 6.123046 5.581831 42 H 11.828840 4.954923 3.584366 2.554827 6.888949 43 H 6.647673 5.160416 4.728048 5.469572 5.943485 44 H 11.001249 7.017050 4.781752 5.205292 7.183440 45 H 4.589316 6.861832 5.964132 7.147650 6.739169 46 H 4.603604 5.598427 4.500848 6.038371 3.885684 47 H 2.682142 8.976952 7.750721 9.181448 8.241843 48 H 2.681849 8.072306 6.710027 8.368123 6.145948 36 37 38 39 40 36 H 0.000000 37 H 1.771287 0.000000 38 H 4.017251 4.842605 0.000000 39 H 3.203300 4.742059 2.431813 0.000000 40 H 4.947748 6.149825 6.083091 4.957017 0.000000 41 H 4.551919 6.317403 4.792160 2.499194 4.304645 42 H 6.470287 7.231003 4.532280 5.384249 4.750653 43 H 6.825482 5.583371 6.726540 8.406197 9.394033 44 H 7.344407 8.397819 3.697264 4.731077 7.236002 45 H 8.030244 6.750174 7.513237 9.378519 11.228781 46 H 5.584741 4.982259 4.395358 6.073083 9.531573 47 H 9.773434 8.559207 8.868813 10.820601 13.331985 48 H 7.903595 7.262209 6.459052 8.138380 11.957928 41 42 43 44 45 41 H 0.000000 42 H 6.275494 0.000000 43 H 10.538080 7.687906 0.000000 44 H 5.901582 4.174048 9.358958 0.000000 45 H 11.718177 9.261215 2.260331 10.115815 0.000000 46 H 8.540533 7.991997 4.803856 7.410354 4.302793 47 H 13.269962 11.133630 4.709157 11.260985 2.453355 48 H 10.583525 10.123242 6.353253 8.923982 4.963680 46 47 48 46 H 0.000000 47 H 4.961879 0.000000 48 H 2.478442 4.310852 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690185 0.0620957 0.0589288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2887398454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000049 0.000015 0.000053 Rot= 1.000000 -0.000054 -0.000002 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3166 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3325 2944. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368910 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021910 -0.000005338 0.000025550 2 9 0.000001888 -0.000009049 -0.000007703 3 9 -0.000023744 -0.000000915 -0.000008275 4 8 -0.000023305 0.000037554 0.000004239 5 7 -0.000010212 0.000025210 0.000012731 6 7 -0.000023799 0.000017598 -0.000006774 7 7 0.000026767 0.000005010 0.000019551 8 7 -0.000030194 0.000020600 0.000016382 9 7 0.000014783 -0.000007780 -0.000021228 10 6 -0.000009164 -0.000012990 -0.000004266 11 6 0.000003424 0.000005125 0.000011483 12 6 -0.000023058 -0.000012818 -0.000019220 13 6 0.000006353 -0.000005535 0.000051878 14 6 -0.000004382 0.000014465 0.000023521 15 6 0.000001436 -0.000001236 -0.000059648 16 6 0.000035680 0.000008764 -0.000022316 17 6 -0.000000217 0.000001192 -0.000005348 18 6 0.000046051 0.000005735 0.000013577 19 6 -0.000036846 -0.000002510 -0.000030292 20 6 0.000009789 0.000008547 -0.000015721 21 6 0.000010823 -0.000031535 0.000011437 22 6 -0.000021018 -0.000013434 -0.000018961 23 6 0.000023953 -0.000007221 0.000043919 24 6 -0.000028711 -0.000007330 -0.000012199 25 6 0.000020603 -0.000032373 -0.000032122 26 6 -0.000017407 0.000004202 0.000003156 27 6 0.000002338 -0.000021509 0.000043035 28 6 0.000026086 0.000006681 -0.000022110 29 6 0.000006793 0.000010060 -0.000023722 30 6 -0.000001286 -0.000016211 0.000002866 31 6 -0.000011697 0.000029997 0.000032961 32 1 -0.000009739 -0.000004017 -0.000003100 33 1 -0.000001630 0.000002455 -0.000006915 34 1 0.000015009 0.000000212 0.000006604 35 1 0.000001297 -0.000002769 -0.000010144 36 1 -0.000003436 0.000001179 -0.000006719 37 1 0.000005046 -0.000002262 -0.000005415 38 1 0.000008587 -0.000016652 0.000010567 39 1 -0.000009305 0.000004652 -0.000006002 40 1 0.000006541 -0.000000141 0.000001748 41 1 0.000004895 0.000003469 0.000003114 42 1 0.000004250 -0.000002137 0.000007333 43 1 -0.000007892 -0.000010449 0.000000739 44 1 -0.000002334 0.000003621 0.000008184 45 1 0.000005156 0.000006827 -0.000004046 46 1 -0.000004342 0.000005002 -0.000006517 47 1 -0.000006036 -0.000001821 -0.000004732 48 1 0.000000296 -0.000000121 0.000008923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059648 RMS 0.000017083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048662 RMS 0.000010658 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= -1.65D-07 DEPred=-1.94D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 6.32D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00242 0.00349 0.00611 0.00683 Eigenvalues --- 0.00860 0.00957 0.01176 0.01463 0.01575 Eigenvalues --- 0.01624 0.01669 0.01738 0.01902 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02166 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02439 0.02446 0.02472 0.02903 Eigenvalues --- 0.03586 0.03780 0.04760 0.04938 0.05184 Eigenvalues --- 0.05509 0.05525 0.05622 0.05795 0.05870 Eigenvalues --- 0.06755 0.07461 0.08155 0.09375 0.12869 Eigenvalues --- 0.14848 0.15914 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16029 0.16099 0.16164 0.17075 Eigenvalues --- 0.17592 0.19016 0.19108 0.21839 0.22097 Eigenvalues --- 0.22439 0.22922 0.23194 0.23562 0.23950 Eigenvalues --- 0.24244 0.24629 0.24773 0.24972 0.24980 Eigenvalues --- 0.25001 0.25046 0.25194 0.25591 0.25660 Eigenvalues --- 0.26461 0.26980 0.27446 0.28492 0.30044 Eigenvalues --- 0.30830 0.31867 0.32712 0.33494 0.34421 Eigenvalues --- 0.34520 0.34640 0.34657 0.34812 0.35078 Eigenvalues --- 0.35315 0.35429 0.35440 0.35458 0.35538 Eigenvalues --- 0.35601 0.35634 0.35749 0.35896 0.36044 Eigenvalues --- 0.36169 0.39819 0.40729 0.41132 0.41803 Eigenvalues --- 0.42227 0.42508 0.43343 0.44734 0.45525 Eigenvalues --- 0.45779 0.46141 0.46607 0.46932 0.47070 Eigenvalues --- 0.47327 0.47766 0.48392 0.49585 0.50970 Eigenvalues --- 0.51259 0.52523 0.53758 0.55277 0.60237 Eigenvalues --- 0.61298 0.64718 1.25394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.83810046D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55104 0.16329 -0.39232 -0.33548 -0.23868 RFO-DIIS coefs: 0.13902 0.08297 0.02181 -0.00761 0.01597 Iteration 1 RMS(Cart)= 0.00181680 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00002 0.00033 -0.00013 0.00020 3.33814 R2 3.25786 -0.00002 -0.00001 -0.00007 -0.00007 3.25779 R3 2.57293 -0.00001 0.00009 -0.00007 0.00003 2.57295 R4 2.54967 0.00002 -0.00019 0.00014 -0.00004 2.54962 R5 2.67579 -0.00001 -0.00020 0.00010 -0.00010 2.67569 R6 1.84895 -0.00002 -0.00003 -0.00000 -0.00003 1.84892 R7 2.57537 -0.00001 -0.00020 0.00012 -0.00009 2.57528 R8 2.75631 -0.00002 -0.00008 0.00006 -0.00002 2.75629 R9 2.54555 -0.00001 0.00020 -0.00015 0.00005 2.54560 R10 2.45675 -0.00000 -0.00008 0.00005 -0.00002 2.45672 R11 2.61733 0.00003 0.00006 0.00003 0.00008 2.61741 R12 2.50766 -0.00002 0.00003 -0.00004 -0.00001 2.50765 R13 2.50965 0.00002 -0.00012 0.00014 0.00002 2.50967 R14 2.56819 0.00003 0.00004 0.00003 0.00007 2.56826 R15 2.20056 0.00002 0.00004 -0.00001 0.00004 2.20059 R16 2.97115 -0.00001 0.00006 -0.00003 0.00003 2.97118 R17 2.93939 -0.00002 0.00010 -0.00010 -0.00000 2.93939 R18 2.91503 -0.00002 0.00019 -0.00018 0.00001 2.91503 R19 2.91002 -0.00001 -0.00001 -0.00004 -0.00005 2.90998 R20 2.85858 -0.00001 -0.00009 0.00004 -0.00005 2.85853 R21 2.06551 0.00001 -0.00007 0.00004 -0.00003 2.06548 R22 2.06320 -0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05798 -0.00000 -0.00006 0.00004 -0.00002 2.05796 R24 2.64299 -0.00003 -0.00005 -0.00003 -0.00008 2.64291 R25 2.64662 0.00001 0.00012 -0.00005 0.00007 2.64669 R26 2.06111 0.00000 0.00004 -0.00001 0.00003 2.06113 R27 2.06473 0.00000 -0.00004 0.00003 -0.00001 2.06473 R28 2.06591 0.00000 -0.00003 0.00003 -0.00000 2.06591 R29 2.62238 0.00002 -0.00007 0.00008 0.00001 2.62239 R30 2.63612 -0.00001 -0.00008 0.00003 -0.00005 2.63607 R31 2.04670 -0.00000 -0.00001 0.00001 -0.00000 2.04669 R32 2.59821 -0.00000 -0.00002 0.00001 -0.00001 2.59820 R33 2.78601 -0.00002 0.00005 -0.00006 -0.00002 2.78599 R34 2.62600 -0.00003 0.00009 -0.00009 -0.00000 2.62600 R35 2.04658 -0.00000 0.00001 -0.00001 -0.00000 2.04658 R36 2.62409 0.00001 0.00007 -0.00002 0.00005 2.62414 R37 2.04813 -0.00000 0.00003 -0.00003 0.00000 2.04814 R38 2.04225 0.00000 -0.00005 0.00003 -0.00002 2.04223 R39 2.04066 -0.00000 -0.00002 -0.00000 -0.00002 2.04065 R40 2.65938 0.00000 0.00005 -0.00002 0.00004 2.65942 R41 2.65835 -0.00003 0.00011 -0.00011 -0.00001 2.65835 R42 2.04316 0.00000 -0.00004 0.00003 -0.00001 2.04315 R43 2.62209 0.00002 0.00001 0.00004 0.00005 2.62213 R44 2.04915 -0.00000 -0.00007 0.00002 -0.00005 2.04910 R45 2.62401 0.00002 -0.00007 0.00007 0.00000 2.62401 R46 2.04682 0.00001 -0.00004 0.00004 -0.00000 2.04682 R47 2.65838 -0.00002 0.00006 -0.00007 -0.00001 2.65837 R48 2.04917 -0.00001 -0.00001 -0.00001 -0.00003 2.04914 R49 2.65593 0.00000 0.00005 -0.00003 0.00002 2.65595 R50 2.04945 -0.00001 0.00000 -0.00003 -0.00003 2.04942 R51 2.70507 0.00000 -0.00010 0.00006 -0.00004 2.70503 A1 1.55798 0.00000 -0.00014 0.00009 -0.00005 1.55793 A2 1.87543 -0.00001 -0.00009 0.00008 -0.00001 1.87541 A3 2.10152 -0.00005 0.00003 -0.00005 -0.00002 2.10151 A4 1.90662 0.00002 -0.00003 0.00002 -0.00001 1.90661 A5 2.27492 0.00003 0.00001 0.00002 0.00003 2.27495 A6 1.96252 -0.00001 -0.00003 0.00001 -0.00002 1.96250 A7 1.79290 -0.00000 -0.00013 0.00016 0.00003 1.79292 A8 1.79310 -0.00001 -0.00029 0.00023 -0.00006 1.79304 A9 1.87054 0.00002 -0.00004 0.00010 0.00006 1.87060 A10 1.90410 -0.00002 0.00021 -0.00018 0.00003 1.90414 A11 1.93053 -0.00000 0.00007 -0.00008 -0.00002 1.93051 A12 1.91938 0.00000 -0.00026 0.00022 -0.00004 1.91935 A13 1.91028 -0.00001 -0.00014 0.00010 -0.00003 1.91025 A14 1.92816 0.00002 0.00015 -0.00015 -0.00001 1.92815 A15 1.94554 0.00001 0.00003 0.00002 0.00005 1.94559 A16 1.97965 -0.00000 -0.00017 0.00015 -0.00002 1.97963 A17 1.85176 -0.00000 -0.00017 0.00008 -0.00009 1.85167 A18 1.91833 -0.00000 -0.00004 0.00000 -0.00003 1.91830 A19 1.89494 -0.00000 0.00018 -0.00019 -0.00001 1.89493 A20 1.86909 0.00001 0.00019 -0.00008 0.00011 1.86920 A21 1.95462 -0.00004 -0.00003 -0.00008 -0.00011 1.95451 A22 1.88933 0.00000 0.00012 -0.00011 0.00001 1.88934 A23 1.87292 0.00002 0.00005 0.00007 0.00012 1.87303 A24 1.89730 0.00001 -0.00006 0.00003 -0.00003 1.89726 A25 1.94214 0.00002 0.00001 0.00006 0.00007 1.94221 A26 1.90640 -0.00001 -0.00008 0.00003 -0.00005 1.90636 A27 2.14550 0.00002 0.00025 -0.00009 0.00016 2.14566 A28 2.10999 -0.00001 -0.00015 0.00005 -0.00010 2.10990 A29 2.02769 -0.00001 -0.00011 0.00004 -0.00006 2.02762 A30 1.92855 0.00001 0.00007 0.00002 0.00009 1.92865 A31 1.93233 -0.00000 -0.00006 0.00004 -0.00002 1.93231 A32 1.91785 0.00000 -0.00008 0.00004 -0.00004 1.91781 A33 1.89913 -0.00001 0.00003 -0.00005 -0.00001 1.89912 A34 1.89562 -0.00001 0.00004 -0.00006 -0.00002 1.89560 A35 1.88948 0.00000 -0.00000 0.00000 -0.00000 1.88948 A36 1.97870 -0.00000 0.00006 -0.00005 0.00001 1.97871 A37 2.10674 -0.00002 -0.00007 -0.00005 -0.00012 2.10662 A38 2.19709 0.00003 0.00001 0.00010 0.00012 2.19721 A39 2.08127 -0.00001 0.00004 -0.00004 0.00001 2.08128 A40 2.04061 -0.00000 -0.00013 0.00007 -0.00006 2.04055 A41 2.16131 0.00001 0.00008 -0.00003 0.00005 2.16136 A42 2.13341 0.00000 0.00006 -0.00002 0.00003 2.13344 A43 2.05945 0.00001 -0.00006 0.00011 0.00005 2.05950 A44 2.09031 -0.00001 -0.00000 -0.00009 -0.00009 2.09022 A45 1.99866 -0.00001 -0.00002 -0.00001 -0.00003 1.99864 A46 2.07736 -0.00000 0.00002 -0.00003 -0.00002 2.07735 A47 2.20716 0.00001 0.00000 0.00004 0.00004 2.20720 A48 2.04638 -0.00000 0.00004 -0.00002 0.00002 2.04640 A49 2.11159 -0.00001 0.00005 -0.00005 -0.00001 2.11158 A50 2.12521 0.00001 -0.00009 0.00007 -0.00001 2.12520 A51 2.06725 -0.00000 0.00004 -0.00002 0.00001 2.06726 A52 2.12075 -0.00000 0.00005 -0.00005 -0.00000 2.12075 A53 2.09519 0.00000 -0.00009 0.00008 -0.00001 2.09518 A54 1.92918 -0.00001 0.00018 -0.00015 0.00003 1.92921 A55 2.14361 0.00000 -0.00016 0.00009 -0.00008 2.14353 A56 2.21037 0.00001 -0.00001 0.00006 0.00005 2.21042 A57 1.92688 0.00001 0.00013 -0.00004 0.00009 1.92697 A58 2.10440 -0.00002 -0.00014 -0.00001 -0.00015 2.10424 A59 2.25190 0.00000 0.00001 0.00005 0.00007 2.25196 A60 2.06863 0.00001 0.00008 -0.00003 0.00005 2.06868 A61 2.08423 -0.00000 0.00004 -0.00003 0.00001 2.08423 A62 2.13033 -0.00000 -0.00011 0.00005 -0.00006 2.13027 A63 2.12454 0.00002 -0.00001 0.00009 0.00008 2.12462 A64 2.08908 -0.00001 -0.00003 -0.00001 -0.00004 2.08904 A65 2.06956 -0.00001 0.00004 -0.00007 -0.00004 2.06953 A66 2.00294 0.00000 0.00027 -0.00026 0.00001 2.00295 A67 2.12311 0.00000 -0.00016 0.00016 -0.00001 2.12311 A68 2.15712 -0.00000 -0.00011 0.00011 -0.00001 2.15711 A69 2.11119 0.00000 -0.00002 0.00003 0.00001 2.11120 A70 2.10069 0.00000 0.00009 -0.00001 0.00008 2.10076 A71 2.07129 -0.00001 -0.00007 -0.00002 -0.00009 2.07121 A72 2.11142 0.00001 0.00000 0.00005 0.00005 2.11147 A73 2.07518 -0.00000 -0.00004 0.00001 -0.00003 2.07515 A74 2.09658 -0.00001 0.00004 -0.00006 -0.00002 2.09656 A75 2.09261 0.00000 -0.00007 0.00005 -0.00002 2.09258 A76 2.09784 -0.00000 0.00002 -0.00002 0.00000 2.09784 A77 2.09274 0.00000 0.00005 -0.00003 0.00002 2.09276 A78 2.09231 -0.00000 -0.00007 0.00003 -0.00004 2.09227 A79 2.09866 0.00000 0.00002 -0.00000 0.00002 2.09868 A80 2.09222 -0.00000 0.00004 -0.00002 0.00002 2.09224 A81 2.08928 -0.00000 0.00012 -0.00008 0.00003 2.08931 A82 2.09632 -0.00000 -0.00009 0.00006 -0.00003 2.09629 A83 2.09758 0.00001 -0.00003 0.00002 -0.00000 2.09758 A84 3.14123 0.00002 -0.00010 0.00027 0.00017 3.14140 A85 3.14069 0.00003 0.00014 0.00051 0.00065 3.14134 D1 0.00673 -0.00000 0.00011 -0.00016 -0.00005 0.00668 D2 3.11195 0.00000 0.00012 -0.00014 -0.00002 3.11193 D3 -0.00367 0.00000 -0.00010 0.00021 0.00012 -0.00356 D4 3.13398 0.00000 0.00034 0.00005 0.00038 3.13436 D5 -2.80095 0.00000 -0.00020 0.00022 0.00002 -2.80093 D6 -0.72340 0.00001 -0.00042 0.00044 0.00002 -0.72338 D7 1.40094 0.00001 -0.00005 0.00008 0.00003 1.40097 D8 3.12397 -0.00001 0.00105 -0.00070 0.00034 3.12431 D9 -0.00218 -0.00001 -0.00002 -0.00024 -0.00026 -0.00244 D10 -0.98615 0.00000 -0.00016 0.00027 0.00011 -0.98604 D11 1.10524 -0.00001 -0.00019 0.00019 0.00000 1.10524 D12 -3.12238 -0.00000 -0.00019 0.00021 0.00002 -3.12236 D13 2.13631 0.00000 0.00115 -0.00030 0.00085 2.13716 D14 -2.05548 -0.00001 0.00113 -0.00039 0.00074 -2.05474 D15 0.00009 -0.00001 0.00113 -0.00037 0.00076 0.00085 D16 -0.00253 0.00001 0.00017 -0.00002 0.00016 -0.00237 D17 -3.13830 0.00000 -0.00007 0.00007 0.00000 -3.13830 D18 -3.12665 0.00001 -0.00103 0.00051 -0.00052 -3.12717 D19 0.02077 0.00001 -0.00127 0.00060 -0.00068 0.02009 D20 -0.00779 0.00000 -0.00008 0.00005 -0.00003 -0.00782 D21 -3.11079 -0.00000 -0.00010 0.00004 -0.00006 -3.11084 D22 0.00496 -0.00000 0.00000 0.00012 0.00012 0.00509 D23 -3.13395 -0.00000 -0.00002 -0.00003 -0.00006 -3.13400 D24 0.00630 0.00001 -0.00014 0.00042 0.00028 0.00658 D25 -3.13945 0.00000 0.00011 -0.00005 0.00006 -3.13939 D26 0.00592 -0.00000 -0.00024 0.00026 0.00001 0.00594 D27 3.14142 0.00000 0.00001 0.00017 0.00018 -3.14159 D28 -0.00779 -0.00000 0.00025 -0.00044 -0.00019 -0.00798 D29 3.13805 0.00000 -0.00002 0.00005 0.00003 3.13809 D30 -0.92758 -0.00001 0.00012 -0.00017 -0.00006 -0.92764 D31 1.24883 -0.00001 -0.00005 -0.00003 -0.00008 1.24875 D32 -2.98737 -0.00000 -0.00001 0.00000 -0.00001 -2.98738 D33 -2.99525 0.00001 0.00003 -0.00014 -0.00011 -2.99536 D34 -0.81884 0.00001 -0.00013 0.00000 -0.00013 -0.81897 D35 1.22815 0.00001 -0.00010 0.00003 -0.00007 1.22808 D36 1.16670 -0.00001 0.00009 -0.00015 -0.00006 1.16664 D37 -2.94007 -0.00001 -0.00007 -0.00001 -0.00008 -2.94015 D38 -0.89309 -0.00000 -0.00003 0.00002 -0.00002 -0.89310 D39 1.14799 -0.00002 0.00041 -0.00036 0.00005 1.14804 D40 -0.93873 -0.00000 0.00033 -0.00019 0.00014 -0.93859 D41 -3.03891 -0.00001 0.00046 -0.00029 0.00017 -3.03874 D42 -3.08831 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-0.00015 -0.00017 -0.00033 -3.12132 D61 1.05687 -0.00000 -0.00020 -0.00015 -0.00036 1.05652 D62 -1.02944 -0.00000 -0.00011 -0.00021 -0.00032 -1.02976 D63 1.96087 -0.00000 0.00016 0.00004 0.00020 1.96107 D64 -1.22193 0.00000 0.00018 0.00006 0.00023 -1.22170 D65 -2.13129 0.00000 0.00004 0.00019 0.00023 -2.13106 D66 0.96910 0.00001 0.00006 0.00020 0.00026 0.96935 D67 -0.07597 -0.00000 0.00034 -0.00009 0.00025 -0.07572 D68 3.02441 0.00000 0.00036 -0.00007 0.00029 3.02470 D69 -0.00156 -0.00000 -0.00006 0.00006 -0.00000 -0.00156 D70 3.14108 0.00000 0.00011 -0.00006 0.00005 3.14112 D71 3.13582 -0.00001 -0.00025 0.00014 -0.00011 3.13571 D72 -0.00473 -0.00000 -0.00008 0.00003 -0.00006 -0.00479 D73 -3.14143 -0.00000 -0.00005 -0.00000 -0.00005 -3.14147 D74 0.00763 -0.00000 -0.00013 0.00008 -0.00005 0.00758 D75 0.00429 0.00000 0.00014 -0.00009 0.00005 0.00434 D76 -3.12984 0.00000 0.00005 -0.00001 0.00005 -3.12979 D77 -3.13873 0.00000 0.00014 -0.00007 0.00007 -3.13865 D78 0.00297 0.00000 0.00014 -0.00006 0.00008 0.00305 D79 0.00184 0.00000 -0.00002 0.00005 0.00002 0.00187 D80 -3.13964 0.00000 -0.00002 0.00005 0.00003 -3.13961 D81 -0.00109 -0.00000 -0.00009 0.00007 -0.00002 -0.00110 D82 -3.14133 -0.00000 -0.00003 0.00003 0.00000 -3.14133 D83 3.13291 0.00000 -0.00000 -0.00001 -0.00001 3.13290 D84 -0.00733 0.00000 0.00006 -0.00005 0.00001 -0.00733 D85 0.00024 -0.00000 0.00008 -0.00023 -0.00016 0.00008 D86 -3.13699 -0.00000 -0.00040 -0.00005 -0.00045 -3.13744 D87 3.13891 -0.00000 0.00011 -0.00007 0.00004 3.13895 D88 0.00169 -0.00000 -0.00037 0.00011 -0.00026 0.00143 D89 -3.06604 -0.00002 -0.00287 -0.00036 -0.00323 -3.06927 D90 0.07606 -0.00001 -0.00299 -0.00027 -0.00327 0.07279 D91 0.07859 -0.00002 -0.00290 -0.00053 -0.00344 0.07515 D92 -3.06250 -0.00001 -0.00303 -0.00044 -0.00347 -3.06597 D93 -3.14136 0.00000 -0.00010 0.00010 -0.00000 -3.14136 D94 0.00172 0.00000 0.00008 -0.00006 0.00002 0.00174 D95 0.00012 0.00000 -0.00010 0.00009 -0.00001 0.00011 D96 -3.13998 0.00000 0.00008 -0.00007 0.00001 -3.13997 D97 3.14102 -0.00000 0.00016 -0.00016 -0.00000 3.14102 D98 -0.00208 -0.00000 -0.00003 0.00001 -0.00002 -0.00210 D99 -0.00191 -0.00000 0.00010 -0.00012 -0.00002 -0.00193 D100 3.13819 -0.00000 -0.00009 0.00005 -0.00004 3.13815 D101 -3.13774 -0.00000 -0.00024 0.00003 -0.00020 -3.13794 D102 0.00943 -0.00000 -0.00047 0.00001 -0.00046 0.00897 D103 0.00335 -0.00000 -0.00012 -0.00005 -0.00017 0.00319 D104 -3.13266 -0.00000 -0.00034 -0.00008 -0.00042 -3.13308 D105 3.13858 0.00000 0.00019 -0.00003 0.00016 3.13874 D106 -0.00114 0.00000 0.00017 -0.00003 0.00014 -0.00101 D107 -0.00253 0.00000 0.00007 0.00005 0.00012 -0.00240 D108 3.14094 0.00000 0.00005 0.00005 0.00010 3.14104 D109 -0.00195 0.00000 0.00008 0.00002 0.00010 -0.00184 D110 -3.14077 -0.00000 -0.00001 -0.00000 -0.00001 -3.14078 D111 3.13416 0.00000 0.00031 0.00004 0.00035 3.13451 D112 -0.00466 0.00000 0.00021 0.00002 0.00023 -0.00443 D113 0.00030 -0.00000 0.00001 -0.00002 -0.00001 0.00029 D114 -3.14022 -0.00000 -0.00003 -0.00002 -0.00005 -3.14026 D115 3.14000 -0.00000 0.00003 -0.00002 0.00001 3.14001 D116 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00054 D117 -0.00034 -0.00000 -0.00000 0.00001 0.00001 -0.00033 D118 -3.14103 -0.00000 -0.00002 -0.00003 -0.00005 -3.14108 D119 3.13849 0.00000 0.00009 0.00003 0.00013 3.13862 D120 -0.00220 -0.00000 0.00007 -0.00001 0.00007 -0.00213 D121 0.00116 0.00000 -0.00004 -0.00001 -0.00005 0.00110 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14134 D123 -3.14150 0.00000 -0.00001 -0.00002 -0.00002 -3.14152 D124 -0.00082 0.00000 0.00001 0.00003 0.00004 -0.00078 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.012035 0.000006 NO RMS Displacement 0.001817 0.000004 NO Predicted change in Energy=-1.659869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764157 -1.774078 2.575944 2 9 0 -3.578750 -1.133898 1.744870 3 9 0 -7.048692 -1.131642 -1.420717 4 8 0 -0.881768 0.271002 -1.280727 5 7 0 -2.122828 2.065487 0.707305 6 7 0 1.551469 -1.021096 0.242341 7 7 0 -1.801754 2.768823 -0.414926 8 7 0 -3.446246 3.820929 0.728473 9 7 0 8.666453 1.000650 -1.656251 10 6 0 -1.573374 -0.218189 -0.146182 11 6 0 -0.893172 -1.575450 0.262753 12 6 0 -1.443174 0.811522 1.012348 13 6 0 -3.058145 -0.468309 -0.481464 14 6 0 -0.817338 -2.549175 -0.927785 15 6 0 0.479742 -1.400114 0.873102 16 6 0 -3.987799 -0.909256 0.465798 17 6 0 -3.546593 -0.264776 -1.778223 18 6 0 2.666025 -0.991360 1.064116 19 6 0 -5.327132 -1.139621 0.184992 20 6 0 -4.883371 -0.482016 -2.112466 21 6 0 -3.103466 2.709401 1.369367 22 6 0 2.426343 -1.368672 2.364334 23 6 0 -5.751404 -0.915992 -1.119240 24 6 0 3.960983 -0.571497 0.498160 25 6 0 -2.626627 3.806588 -0.355534 26 6 0 5.145446 -0.602134 1.257513 27 6 0 4.027433 -0.126024 -0.834524 28 6 0 6.355075 -0.199181 0.709988 29 6 0 5.232302 0.278810 -1.393556 30 6 0 6.407572 0.245786 -0.623501 31 6 0 7.653117 0.661931 -1.193121 32 1 0 -1.533029 -2.015316 1.032016 33 1 0 -0.384785 1.026415 1.172505 34 1 0 -1.874258 0.425225 1.934798 35 1 0 -0.168120 -2.149247 -1.707663 36 1 0 -1.810247 -2.721465 -1.349963 37 1 0 -0.414284 -3.510086 -0.597101 38 1 0 -1.073177 1.227922 -1.351032 39 1 0 -2.849345 0.066033 -2.538116 40 1 0 -6.007919 -1.479524 0.955633 41 1 0 -5.248717 -0.320966 -3.120071 42 1 0 -3.523639 2.342879 2.295130 43 1 0 3.115693 -1.427201 3.193475 44 1 0 -2.629084 4.573592 -1.117552 45 1 0 5.128957 -0.947792 2.285148 46 1 0 3.119037 -0.100812 -1.423890 47 1 0 7.260366 -0.228590 1.306159 48 1 0 5.269663 0.621301 -2.421886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467813 0.000000 3 F 8.799241 4.696961 0.000000 4 O 4.665333 4.289719 6.325975 0.000000 5 N 5.154489 3.665013 6.246139 2.951725 0.000000 6 N 2.575372 5.346911 8.760180 3.147999 4.821167 7 N 6.013914 4.801424 6.614802 2.799124 1.362782 8 N 7.241875 5.059737 6.490346 4.818237 2.198512 9 N 9.383862 12.886773 15.860893 9.583420 11.096345 10 C 3.910858 2.904502 5.695432 1.415916 2.499104 11 C 2.852550 3.099027 6.396989 2.406626 3.868606 12 C 3.741988 2.980257 6.412295 2.421886 1.458565 13 C 5.065844 2.381303 4.152911 2.433519 2.950951 14 C 3.921482 4.095301 6.409537 2.842906 5.066847 15 C 1.766469 4.159592 7.874707 3.047181 4.337194 16 C 5.270837 1.361548 3.602424 3.753769 3.519310 17 C 6.310257 3.628856 3.625461 2.763305 3.692572 18 C 2.552523 6.283387 10.028450 4.436066 5.692517 19 C 6.574419 2.343095 2.354174 4.888705 4.562136 20 C 7.452864 4.123837 2.364138 4.155918 4.696965 21 C 6.042841 3.890739 6.172762 4.231398 1.347071 22 C 1.723947 6.041522 10.205836 5.188314 5.935836 23 C 7.539446 3.601533 1.349203 5.014817 5.039053 24 C 3.997885 7.662777 11.189674 5.227474 6.634018 25 C 7.157850 5.452214 6.713821 4.049800 2.101159 26 C 4.723072 8.753964 12.496011 6.597904 7.761877 27 C 4.999634 8.094634 11.137120 4.945400 6.708627 28 C 6.100857 10.031229 13.604057 7.520367 8.775169 29 C 6.319462 9.459393 12.361753 6.115117 7.855176 30 C 6.794441 10.355643 13.550052 7.318953 8.823270 31 C 8.221786 11.747835 14.812559 8.544283 10.057371 32 H 2.778304 2.338810 6.100763 3.316650 4.135971 33 H 3.336536 3.898201 7.469249 2.614572 2.077710 34 H 3.494172 2.317807 6.360667 3.368742 2.063731 35 H 4.399907 4.958157 6.961332 2.559136 5.236120 36 H 4.789347 3.902046 5.474838 3.133963 5.219672 37 H 3.804032 4.598363 7.095823 3.870725 5.975585 38 H 5.273419 4.630410 6.424887 0.978405 2.457649 39 H 6.526640 4.507310 4.507497 2.344013 3.880516 40 H 6.969447 2.577444 2.617493 5.860296 5.265235 41 H 8.408970 5.207428 2.604787 4.775338 5.487727 42 H 5.950915 3.520483 6.189169 4.904988 2.135510 43 H 2.455889 6.855658 11.166596 6.235550 6.769197 44 H 8.090051 6.455291 7.223195 4.646722 3.142768 45 H 4.451830 8.726437 12.730373 7.094346 8.009859 46 H 4.933959 7.481220 10.219850 4.020595 6.059043 47 H 6.797178 10.885701 14.594537 8.557799 9.678107 48 H 7.142530 9.936649 12.482669 6.266184 8.156375 6 7 8 9 10 6 N 0.000000 7 N 5.102900 0.000000 8 N 6.975578 2.262442 0.000000 9 N 7.636433 10.688810 12.663268 0.000000 10 C 3.249654 3.007760 4.537306 10.422088 0.000000 11 C 2.506789 4.489709 5.987987 10.084904 1.572279 12 C 3.594341 2.448820 3.626212 10.457616 1.555458 13 C 4.698724 3.473035 4.473492 11.874517 1.542569 14 C 3.052125 5.432605 7.087494 10.152547 2.572157 15 C 1.300043 4.923847 6.534033 8.898512 2.578986 16 C 5.544901 4.368379 4.768326 12.972313 2.584868 17 C 5.535788 3.755764 4.794432 12.279034 2.561118 18 C 1.385075 6.023918 7.786568 6.882851 4.476060 19 C 6.879861 5.297558 5.332931 14.275550 3.879357 20 C 6.873347 4.790195 5.352719 13.638334 3.859010 21 C 6.070850 2.209454 1.328058 12.272130 3.634399 22 C 2.321436 6.536050 8.005954 7.792160 4.860456 23 C 7.429462 5.447354 5.582672 14.554604 4.346230 24 C 2.464415 6.723139 8.614726 5.408750 5.582930 25 C 6.412525 1.326989 1.359063 11.708919 4.165573 26 C 3.758027 7.900885 9.677837 4.843183 6.874613 27 C 2.844502 6.521933 8.595188 4.844083 5.643699 28 C 4.895801 8.752619 10.593749 3.518685 7.974565 29 C 4.232547 7.525677 9.610765 3.519013 6.936871 30 C 5.092780 8.590823 10.569163 2.595946 8.008658 31 C 6.490242 9.717981 11.699045 1.164504 9.327316 32 H 3.335594 5.005381 6.149332 10.970518 2.149288 33 H 2.967589 2.750223 4.168815 9.483007 2.168114 34 H 4.085567 3.319475 3.931561 11.150486 2.198861 35 H 2.834118 5.341100 7.233524 9.379454 2.853410 36 H 4.089966 5.569348 7.056863 11.122464 2.787757 37 H 3.280841 6.432959 8.043240 10.194524 3.519006 38 H 3.806007 1.944607 4.084052 9.747061 1.947588 39 H 5.317891 3.593113 5.012598 11.587269 2.725846 40 H 7.606792 6.133410 5.891398 15.109943 4.740269 41 H 7.618302 5.361545 5.934264 14.054230 4.728925 42 H 6.425495 3.238939 2.155235 12.884616 4.040124 43 H 3.364656 7.403274 8.756606 7.760492 5.882378 44 H 7.115256 2.106027 2.154544 11.859395 5.001925 45 H 4.120298 8.314950 9.934689 5.643131 7.166933 46 H 2.465871 5.785066 7.944536 5.660480 4.864672 47 H 5.860997 9.698899 11.461408 3.501997 8.952339 48 H 4.860097 7.657981 9.804563 3.502610 7.260216 11 12 13 14 15 11 C 0.000000 12 C 2.561646 0.000000 13 C 2.542977 2.545108 0.000000 14 C 1.539893 3.930658 3.090376 0.000000 15 C 1.512667 2.933995 3.901250 2.499190 0.000000 16 C 3.172028 3.120082 1.398569 3.831870 4.512844 17 C 3.595011 3.656512 1.400568 3.659312 4.952766 18 C 3.694756 4.487603 5.952187 4.304448 2.232353 19 C 4.456007 4.424546 2.458277 4.854210 5.853301 20 C 4.770635 4.824175 2.447816 4.712668 6.206408 21 C 4.946711 2.546759 3.677699 6.177047 5.474831 22 C 3.934282 4.642658 6.244104 4.770021 2.452349 23 C 5.093841 5.107722 2.803716 5.200861 6.559801 24 C 4.962475 5.601968 7.087911 5.364409 3.598087 25 C 5.688012 3.498869 4.298466 6.633002 6.186179 26 C 6.196918 6.743029 8.386945 6.642385 4.749035 27 C 5.245684 5.849569 7.102621 5.417763 4.138284 28 C 7.391294 7.869284 9.492139 7.723230 5.999032 29 C 6.610830 7.115767 8.373865 6.694221 5.526604 30 C 7.576490 8.039295 9.493677 7.752659 6.331506 31 C 8.953463 9.361035 10.794213 9.062572 7.744586 32 H 1.093007 2.828334 2.647608 2.153611 2.110681 33 H 2.802821 1.091795 3.480901 4.169312 2.593278 34 H 2.785851 1.089024 2.835192 4.261281 3.162337 35 H 2.176576 4.217864 3.561090 1.090704 2.764285 36 H 2.180649 4.265824 2.718134 1.092606 3.454278 37 H 2.170598 4.724959 4.031846 1.093231 2.722639 38 H 3.239691 2.428138 2.751989 3.809337 3.776890 39 H 3.790245 3.890870 2.135167 3.682599 4.986865 40 H 5.162357 5.107740 3.433507 5.624371 6.488672 41 H 5.655794 5.730757 3.432574 5.422928 7.065779 42 H 5.138406 2.884254 3.978559 6.453173 5.662086 43 H 4.968109 5.527428 7.248513 5.806233 3.511852 44 H 6.536770 4.482860 5.099948 7.352024 7.022298 45 H 6.383578 6.921569 8.655212 6.945919 4.879925 46 H 4.595339 5.251797 6.259457 4.662151 3.732323 47 H 8.329641 8.770392 10.474958 8.696259 6.894699 48 H 7.072025 7.542700 8.620028 7.023947 6.155193 16 17 18 19 20 16 C 0.000000 17 C 2.376057 0.000000 18 C 6.681175 6.870477 0.000000 19 C 1.387707 2.791036 8.042723 0.000000 20 C 2.762612 1.394950 8.206308 2.430572 0.000000 21 C 3.833166 4.353092 6.861184 4.600261 5.047412 22 C 6.704977 7.352234 1.374910 8.057193 8.617414 23 C 2.371222 2.391555 8.696312 1.389618 1.388638 24 C 7.956021 7.851096 1.474282 9.310742 9.222038 25 C 4.976601 4.409806 7.283397 5.661261 5.154787 26 C 9.172638 9.213091 2.517226 10.541066 10.580565 27 C 8.157710 7.633852 2.491400 9.464389 9.009012 28 C 10.370096 10.209728 3.789729 11.731752 11.590898 29 C 9.480452 8.804117 3.773495 10.770581 10.169687 30 C 10.515913 10.033916 4.286929 11.843829 11.411929 31 C 11.863033 11.253206 5.718355 13.176936 12.622097 32 H 2.751339 3.875084 4.322218 3.984910 4.843920 33 H 4.150659 4.513425 3.659317 5.485771 5.770934 34 H 2.899286 4.130295 4.835180 4.175273 5.124275 35 H 4.566340 3.869147 4.129871 5.587208 5.017681 36 H 3.364940 3.038689 5.371970 4.150517 3.878225 37 H 4.545776 4.662451 4.311835 5.510612 5.606985 38 H 4.045172 2.920347 4.973911 5.104973 4.245144 39 H 3.357196 1.083064 6.671842 3.874061 2.149139 40 H 2.155465 3.873978 8.688347 1.083002 3.416557 41 H 3.846356 2.168165 8.977750 3.405846 1.083828 42 H 3.760091 4.836589 7.137541 4.453433 5.408863 43 H 7.626801 8.393753 2.219533 8.967439 9.645280 44 H 5.866407 4.968714 7.985396 6.451115 5.624131 45 H 9.296600 9.604305 2.749337 10.666642 10.945441 46 H 7.398082 6.677055 2.681133 8.660565 8.041019 47 H 11.300033 11.238554 4.663515 12.670126 12.618304 48 H 9.817430 8.884020 4.640239 11.053901 10.217493 21 22 23 24 25 21 C 0.000000 22 C 6.942581 0.000000 23 C 5.133052 8.900324 0.000000 24 C 7.837713 2.544252 9.852164 0.000000 25 C 2.099161 7.727451 5.714040 7.955692 0.000000 26 C 8.889507 3.034165 11.157455 1.407305 9.079860 27 C 7.984140 3.786866 9.814824 1.406737 7.744119 28 C 9.917592 4.420352 12.264858 2.432112 9.892042 29 C 9.111891 4.970849 11.051906 2.432666 8.676720 30 C 10.025007 5.232955 12.224410 2.812805 9.714312 31 C 11.245558 6.640633 13.497277 4.244246 10.782558 32 H 4.990293 4.227274 4.861183 5.705593 6.084062 33 H 3.203503 3.880636 6.150256 4.679077 3.884601 34 H 2.654831 4.679502 5.114516 6.091587 4.152745 35 H 6.456844 4.890981 5.748063 4.940085 6.583653 36 H 6.209789 5.794372 4.341162 6.430010 6.653634 37 H 7.055545 4.628705 5.957080 5.383109 7.647649 38 H 3.703704 5.726508 5.151301 5.656871 3.170764 39 H 4.724447 7.343384 3.376319 7.483715 4.336476 40 H 5.114110 8.551813 2.165287 10.020619 6.410560 41 H 5.825829 9.491203 2.147109 9.898128 5.617360 42 H 1.080704 7.013037 5.219301 8.230569 3.158021 43 H 7.688745 1.079863 9.873514 2.951520 8.541794 44 H 3.144044 8.543499 6.315412 8.515366 1.081191 45 H 9.054641 2.736336 11.400576 2.167738 9.472403 46 H 7.376932 4.054373 8.913028 2.150510 7.030065 47 H 10.772410 5.078120 13.253726 3.414144 10.807244 48 H 9.425660 5.912053 11.203753 3.414978 8.761693 26 27 28 29 30 26 C 0.000000 27 C 2.419349 0.000000 28 C 1.387573 2.794421 0.000000 29 C 2.794954 1.388567 2.431870 0.000000 30 C 2.418707 2.418230 1.406749 1.405466 0.000000 31 C 3.727181 3.727607 2.459319 2.459125 1.431442 32 H 6.830078 6.162153 8.100879 7.544278 8.420598 33 H 5.765661 4.982363 6.865983 6.220550 7.069026 34 H 7.126740 6.542398 8.343379 7.848731 8.669821 35 H 6.278519 4.739036 7.224947 5.929476 7.081759 36 H 7.724776 6.409407 8.790780 7.655133 8.767262 37 H 6.542658 5.589015 7.648189 6.846460 7.787489 38 H 6.987481 5.302468 7.839857 6.376652 7.579941 39 H 8.875242 7.087255 9.764317 8.165067 9.454553 40 H 11.191894 10.283234 12.431543 11.616928 12.633874 41 H 11.281884 9.555557 12.220155 10.639189 11.934117 42 H 9.214271 8.538671 10.322972 9.722823 10.561494 43 H 2.923796 4.330024 4.262551 5.332107 5.310806 44 H 9.637032 8.153264 10.336072 8.962295 10.031707 45 H 1.084337 3.408961 2.131881 3.879188 3.394072 46 H 3.398173 1.083130 3.877506 2.147306 3.402237 47 H 2.148206 3.878776 1.084360 3.414522 2.162378 48 H 3.879458 2.149732 3.414666 1.084508 2.161026 31 32 33 34 35 31 C 0.000000 32 H 9.823653 0.000000 33 H 8.386709 3.254278 0.000000 34 H 10.030493 2.624441 1.777935 0.000000 35 H 8.327017 3.063781 4.292685 4.775598 0.000000 36 H 10.051230 2.499864 4.737235 4.549221 1.775378 37 H 9.101864 2.477892 4.869519 4.901909 1.773648 38 H 8.746056 4.050799 2.623496 3.476023 3.514482 39 H 10.604990 4.337112 4.556874 4.592034 3.575765 40 H 13.993816 4.507499 6.160065 4.655533 6.453289 41 H 13.081916 5.823829 6.625669 6.123355 5.581217 42 H 11.828498 4.954982 3.584100 2.554935 6.889199 43 H 6.647926 5.160272 4.728414 5.469494 5.943562 44 H 11.001385 7.016815 4.781601 5.205339 7.183394 45 H 4.589221 6.862362 5.961277 7.145135 6.741295 46 H 4.603576 5.598082 4.504295 6.040736 3.883557 47 H 2.682104 8.977269 7.748628 9.179544 8.243449 48 H 2.681858 8.072039 6.712417 8.369872 6.144553 36 37 38 39 40 36 H 0.000000 37 H 1.771281 0.000000 38 H 4.017578 4.842651 0.000000 39 H 3.203370 4.741908 2.431856 0.000000 40 H 4.947589 6.150034 6.082980 4.956977 0.000000 41 H 4.551785 6.317247 4.792044 2.499085 4.304650 42 H 6.470703 7.231202 4.532371 5.385069 4.751490 43 H 6.825163 5.582796 6.726727 8.406104 9.394199 44 H 7.344547 8.397742 3.697144 4.731238 7.235665 45 H 8.031968 6.752794 7.511459 9.377901 11.228551 46 H 5.583111 4.979065 4.398352 6.073790 9.532277 47 H 9.774735 8.561009 8.867358 10.819960 13.331733 48 H 7.902420 7.259852 6.461141 8.138804 11.958468 41 42 43 44 45 41 H 0.000000 42 H 6.276652 0.000000 43 H 10.537931 7.687735 0.000000 44 H 5.901633 4.174052 9.359324 0.000000 45 H 11.717740 9.257216 2.260116 10.111936 0.000000 46 H 8.540773 7.995491 4.804101 7.415173 4.302804 47 H 13.269409 11.130377 4.709240 11.257733 2.453279 48 H 10.583556 10.126018 6.353600 8.928164 4.963670 46 47 48 46 H 0.000000 47 H 4.961865 0.000000 48 H 2.478434 4.310862 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689942 0.0620934 0.0589310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2693645723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000018 -0.000071 -0.000024 Rot= 1.000000 -0.000070 -0.000005 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2237 2213. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368929 A.U. after 7 cycles NFock= 7 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 0.000008870 -0.000002922 -0.000017738 2 9 0.000008094 -0.000003961 -0.000011950 3 9 -0.000036707 -0.000003432 -0.000009014 4 8 -0.000001582 0.000022505 -0.000006351 5 7 -0.000015568 0.000058090 0.000069517 6 7 -0.000015428 0.000011897 0.000016978 7 7 0.000009105 0.000007435 -0.000016271 8 7 -0.000014140 -0.000014489 -0.000014262 9 7 -0.000022417 0.000000872 0.000008437 10 6 -0.000025531 -0.000040628 0.000026444 11 6 0.000000841 0.000031991 -0.000013136 12 6 -0.000014974 -0.000019234 -0.000041348 13 6 0.000005159 0.000001411 -0.000006715 14 6 -0.000004652 0.000006088 0.000010391 15 6 0.000001819 -0.000007617 -0.000010534 16 6 0.000033759 -0.000002475 0.000013334 17 6 0.000009708 0.000003713 0.000004912 18 6 0.000032226 0.000002047 0.000005261 19 6 -0.000049864 -0.000001109 -0.000040502 20 6 -0.000016890 -0.000000429 -0.000006286 21 6 0.000015243 -0.000047881 0.000001066 22 6 -0.000010414 -0.000007410 -0.000006854 23 6 0.000057655 0.000001082 0.000040011 24 6 -0.000010954 -0.000010028 -0.000010644 25 6 0.000028356 -0.000002865 -0.000002785 26 6 -0.000006113 0.000012390 -0.000017843 27 6 -0.000000198 -0.000015451 0.000028509 28 6 -0.000015279 0.000001775 -0.000022005 29 6 0.000011102 0.000004882 0.000003246 30 6 -0.000004660 0.000000732 0.000010092 31 6 0.000038185 0.000007095 -0.000017410 32 1 -0.000005341 -0.000012630 0.000010502 33 1 0.000002633 0.000004510 -0.000005798 34 1 0.000000886 0.000001427 0.000008430 35 1 -0.000001989 -0.000000562 -0.000000735 36 1 -0.000005898 -0.000000298 -0.000010249 37 1 0.000004022 -0.000004876 -0.000007924 38 1 0.000003285 0.000001996 0.000004713 39 1 -0.000002878 0.000005790 0.000000188 40 1 0.000007653 -0.000001241 0.000003272 41 1 0.000005229 0.000003824 0.000003945 42 1 0.000000568 0.000002787 0.000015681 43 1 0.000002093 -0.000006054 -0.000001006 44 1 -0.000003717 0.000005201 0.000006641 45 1 0.000000923 -0.000000457 0.000010780 46 1 -0.000003143 0.000004253 -0.000006152 47 1 0.000000634 -0.000000899 -0.000000284 48 1 0.000000292 0.000003155 0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069517 RMS 0.000017053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039806 RMS 0.000008991 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.90D-07 DEPred=-1.66D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.17D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00241 0.00350 0.00545 0.00664 Eigenvalues --- 0.00748 0.00961 0.01177 0.01460 0.01597 Eigenvalues --- 0.01613 0.01697 0.01745 0.01907 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02364 0.02435 0.02443 0.02853 0.02920 Eigenvalues --- 0.03726 0.03866 0.04825 0.04957 0.05212 Eigenvalues --- 0.05510 0.05533 0.05626 0.05838 0.06125 Eigenvalues --- 0.06768 0.07540 0.08211 0.09382 0.12865 Eigenvalues --- 0.14723 0.15935 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16022 0.16085 0.16105 0.16215 0.17117 Eigenvalues --- 0.17644 0.18962 0.19182 0.21952 0.22222 Eigenvalues --- 0.22575 0.22850 0.23502 0.23691 0.24117 Eigenvalues --- 0.24455 0.24627 0.24653 0.24973 0.24989 Eigenvalues --- 0.25002 0.25265 0.25630 0.25673 0.26038 Eigenvalues --- 0.26771 0.27282 0.28264 0.28520 0.29719 Eigenvalues --- 0.30898 0.31882 0.33140 0.33209 0.34424 Eigenvalues --- 0.34521 0.34656 0.34720 0.34866 0.35087 Eigenvalues --- 0.35286 0.35435 0.35442 0.35523 0.35584 Eigenvalues --- 0.35632 0.35671 0.35734 0.35927 0.36037 Eigenvalues --- 0.36676 0.39779 0.40877 0.41151 0.41785 Eigenvalues --- 0.42365 0.42989 0.43435 0.44875 0.45508 Eigenvalues --- 0.45798 0.46161 0.46510 0.46973 0.47130 Eigenvalues --- 0.47145 0.47930 0.48193 0.49195 0.51103 Eigenvalues --- 0.52198 0.52656 0.54080 0.55516 0.61321 Eigenvalues --- 0.62072 0.66224 1.27247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.97768808D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33365 -0.61975 -0.79475 -0.06251 0.09330 RFO-DIIS coefs: 0.01022 0.03984 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00324489 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00001 0.00039 -0.00015 0.00024 3.33838 R2 3.25779 -0.00001 -0.00014 0.00004 -0.00010 3.25769 R3 2.57295 -0.00001 0.00005 -0.00002 0.00003 2.57298 R4 2.54962 0.00004 -0.00009 0.00006 -0.00002 2.54960 R5 2.67569 0.00001 -0.00019 0.00007 -0.00011 2.67558 R6 1.84892 -0.00000 -0.00007 0.00004 -0.00003 1.84889 R7 2.57528 0.00002 -0.00018 0.00009 -0.00009 2.57519 R8 2.75629 -0.00000 -0.00004 0.00003 -0.00001 2.75628 R9 2.54560 -0.00004 0.00010 -0.00007 0.00003 2.54562 R10 2.45672 -0.00001 -0.00005 0.00000 -0.00005 2.45668 R11 2.61741 0.00001 0.00014 -0.00002 0.00012 2.61754 R12 2.50765 -0.00002 -0.00001 -0.00002 -0.00003 2.50761 R13 2.50967 0.00001 0.00002 -0.00001 0.00002 2.50968 R14 2.56826 0.00001 0.00012 -0.00003 0.00009 2.56834 R15 2.20059 -0.00002 0.00007 -0.00004 0.00003 2.20062 R16 2.97118 -0.00001 0.00001 -0.00002 -0.00001 2.97117 R17 2.93939 -0.00001 0.00001 0.00001 0.00002 2.93941 R18 2.91503 -0.00002 -0.00003 0.00002 -0.00000 2.91503 R19 2.90998 -0.00000 -0.00011 0.00006 -0.00005 2.90993 R20 2.85853 0.00000 -0.00012 0.00006 -0.00007 2.85846 R21 2.06548 0.00002 -0.00005 0.00003 -0.00001 2.06547 R22 2.06319 0.00000 -0.00001 0.00002 0.00000 2.06320 R23 2.05796 0.00000 -0.00003 0.00002 -0.00001 2.05794 R24 2.64291 -0.00001 -0.00017 0.00005 -0.00012 2.64279 R25 2.64669 -0.00001 0.00013 -0.00004 0.00009 2.64678 R26 2.06113 -0.00000 0.00005 -0.00003 0.00003 2.06116 R27 2.06473 0.00001 -0.00002 0.00002 0.00000 2.06473 R28 2.06591 0.00001 -0.00000 0.00001 0.00001 2.06591 R29 2.62239 0.00003 0.00001 0.00003 0.00004 2.62243 R30 2.63607 0.00001 -0.00009 0.00004 -0.00005 2.63602 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00001 2.04669 R32 2.59820 -0.00000 -0.00001 -0.00001 -0.00002 2.59818 R33 2.78599 -0.00001 -0.00004 0.00001 -0.00003 2.78596 R34 2.62600 -0.00003 -0.00000 -0.00004 -0.00004 2.62596 R35 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62414 0.00000 0.00010 -0.00003 0.00007 2.62422 R37 2.04814 -0.00000 0.00000 -0.00001 -0.00000 2.04814 R38 2.04223 0.00001 -0.00004 0.00003 -0.00001 2.04222 R39 2.04065 0.00000 -0.00004 0.00002 -0.00002 2.04063 R40 2.65942 -0.00001 0.00007 -0.00004 0.00003 2.65945 R41 2.65835 -0.00002 -0.00003 0.00002 -0.00002 2.65833 R42 2.04315 0.00000 -0.00002 0.00001 -0.00001 2.04315 R43 2.62213 0.00000 0.00010 -0.00005 0.00005 2.62218 R44 2.04910 0.00001 -0.00009 0.00006 -0.00003 2.04907 R45 2.62401 0.00001 0.00001 0.00000 0.00001 2.62402 R46 2.04682 0.00001 0.00001 -0.00000 0.00000 2.04682 R47 2.65837 -0.00001 -0.00003 0.00000 -0.00002 2.65835 R48 2.04914 0.00000 -0.00005 0.00002 -0.00003 2.04912 R49 2.65595 -0.00001 0.00004 -0.00002 0.00001 2.65596 R50 2.04942 -0.00000 -0.00005 0.00002 -0.00003 2.04939 R51 2.70503 0.00002 -0.00007 0.00005 -0.00002 2.70501 A1 1.55793 0.00001 -0.00012 0.00007 -0.00005 1.55787 A2 1.87541 -0.00000 -0.00001 0.00001 0.00000 1.87542 A3 2.10151 -0.00004 -0.00003 -0.00004 -0.00006 2.10144 A4 1.90661 0.00002 -0.00006 0.00008 0.00002 1.90664 A5 2.27495 0.00002 0.00010 -0.00005 0.00005 2.27500 A6 1.96250 0.00001 -0.00006 0.00008 0.00001 1.96252 A7 1.79292 -0.00001 0.00005 -0.00004 0.00001 1.79293 A8 1.79304 0.00001 -0.00019 0.00012 -0.00006 1.79298 A9 1.87060 0.00001 0.00009 -0.00004 0.00005 1.87065 A10 1.90414 -0.00002 0.00015 -0.00010 0.00005 1.90419 A11 1.93051 0.00000 -0.00005 0.00011 0.00006 1.93057 A12 1.91935 0.00001 -0.00009 0.00001 -0.00008 1.91926 A13 1.91025 -0.00001 -0.00010 0.00004 -0.00006 1.91019 A14 1.92815 0.00001 0.00000 -0.00001 -0.00001 1.92814 A15 1.94559 -0.00000 0.00007 -0.00002 0.00005 1.94564 A16 1.97963 0.00000 -0.00006 0.00005 -0.00002 1.97961 A17 1.85167 0.00000 -0.00017 0.00009 -0.00008 1.85158 A18 1.91830 0.00001 -0.00008 0.00007 -0.00001 1.91829 A19 1.89493 -0.00000 -0.00000 -0.00004 -0.00004 1.89489 A20 1.86920 -0.00000 0.00025 -0.00016 0.00010 1.86929 A21 1.95451 -0.00000 -0.00018 0.00014 -0.00003 1.95447 A22 1.88934 -0.00001 0.00003 -0.00005 -0.00002 1.88932 A23 1.87303 0.00000 0.00023 -0.00015 0.00007 1.87311 A24 1.89726 0.00000 -0.00010 0.00009 -0.00001 1.89726 A25 1.94221 0.00000 0.00012 -0.00009 0.00004 1.94225 A26 1.90636 0.00000 -0.00010 0.00005 -0.00006 1.90630 A27 2.14566 -0.00002 0.00030 -0.00018 0.00013 2.14578 A28 2.10990 0.00002 -0.00020 0.00014 -0.00005 2.10984 A29 2.02762 0.00000 -0.00011 0.00004 -0.00007 2.02755 A30 1.92865 -0.00000 0.00017 -0.00006 0.00011 1.92875 A31 1.93231 0.00000 -0.00005 0.00004 -0.00001 1.93231 A32 1.91781 0.00001 -0.00008 0.00006 -0.00002 1.91780 A33 1.89912 -0.00000 -0.00002 -0.00002 -0.00004 1.89908 A34 1.89560 -0.00000 -0.00003 -0.00001 -0.00005 1.89555 A35 1.88948 -0.00000 0.00000 -0.00001 -0.00001 1.88947 A36 1.97871 -0.00001 0.00004 -0.00006 -0.00002 1.97869 A37 2.10662 -0.00001 -0.00025 0.00007 -0.00017 2.10645 A38 2.19721 0.00002 0.00020 -0.00001 0.00020 2.19740 A39 2.08128 -0.00001 0.00000 -0.00003 -0.00002 2.08125 A40 2.04055 0.00001 -0.00010 0.00005 -0.00005 2.04050 A41 2.16136 -0.00000 0.00010 -0.00002 0.00007 2.16143 A42 2.13344 -0.00001 0.00006 -0.00003 0.00003 2.13347 A43 2.05950 0.00001 0.00010 -0.00002 0.00008 2.05958 A44 2.09022 0.00000 -0.00016 0.00005 -0.00011 2.09011 A45 1.99864 -0.00001 -0.00004 -0.00002 -0.00006 1.99857 A46 2.07735 -0.00000 -0.00006 0.00004 -0.00002 2.07733 A47 2.20720 0.00001 0.00010 -0.00001 0.00008 2.20728 A48 2.04640 -0.00000 0.00004 -0.00003 0.00001 2.04641 A49 2.11158 -0.00001 -0.00001 -0.00002 -0.00003 2.11155 A50 2.12520 0.00001 -0.00002 0.00005 0.00002 2.12523 A51 2.06726 -0.00000 0.00003 -0.00001 0.00002 2.06728 A52 2.12075 -0.00000 -0.00000 -0.00001 -0.00002 2.12073 A53 2.09518 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-3.03874 -0.00001 0.00044 -0.00051 -0.00008 -3.03882 D42 -3.08819 -0.00001 0.00033 -0.00047 -0.00014 -3.08833 D43 1.10836 0.00000 0.00047 -0.00056 -0.00009 1.10827 D44 -0.99179 0.00000 0.00058 -0.00062 -0.00004 -0.99183 D45 -0.97773 -0.00001 0.00014 -0.00042 -0.00028 -0.97801 D46 -3.06437 -0.00000 0.00028 -0.00051 -0.00023 -3.06460 D47 1.11867 -0.00001 0.00040 -0.00057 -0.00018 1.11849 D48 -3.10182 -0.00000 0.00020 -0.00047 -0.00026 -3.10208 D49 0.04429 0.00000 0.00050 -0.00067 -0.00017 0.04412 D50 1.12419 -0.00001 0.00018 -0.00050 -0.00032 1.12387 D51 -2.01289 -0.00001 0.00048 -0.00070 -0.00022 -2.01311 D52 -0.99168 -0.00001 0.00036 -0.00053 -0.00017 -0.99185 D53 2.15443 -0.00001 0.00066 -0.00073 -0.00007 2.15436 D54 1.12833 0.00000 -0.00052 0.00027 -0.00025 1.12808 D55 -0.97702 0.00000 -0.00058 0.00031 -0.00027 -0.97729 D56 -3.06330 -0.00000 -0.00050 0.00025 -0.00025 -3.06355 D57 -1.08202 -0.00000 -0.00043 0.00018 -0.00026 -1.08227 D58 3.09582 -0.00000 -0.00049 0.00021 -0.00028 3.09554 D59 1.00954 -0.00000 -0.00041 0.00016 -0.00026 1.00928 D60 -3.12132 0.00000 -0.00069 0.00035 -0.00034 -3.12166 D61 1.05652 0.00000 -0.00075 0.00038 -0.00037 1.05615 D62 -1.02976 0.00000 -0.00067 0.00033 -0.00034 -1.03011 D63 1.96107 0.00000 0.00041 0.00004 0.00045 1.96152 D64 -1.22170 0.00000 0.00045 0.00007 0.00052 -1.22118 D65 -2.13106 0.00000 0.00039 0.00011 0.00049 -2.13057 D66 0.96935 0.00000 0.00043 0.00014 0.00056 0.96992 D67 -0.07572 -0.00000 0.00049 0.00001 0.00050 -0.07522 D68 3.02470 0.00000 0.00053 0.00004 0.00057 3.02526 D69 -0.00156 -0.00000 0.00003 -0.00003 0.00000 -0.00156 D70 3.14112 0.00000 0.00014 -0.00012 0.00002 3.14115 D71 3.13571 -0.00000 -0.00026 0.00016 -0.00009 3.13562 D72 -0.00479 -0.00000 -0.00014 0.00008 -0.00007 -0.00485 D73 -3.14147 -0.00000 -0.00013 0.00010 -0.00004 -3.14151 D74 0.00758 -0.00000 -0.00013 0.00007 -0.00006 0.00752 D75 0.00434 0.00000 0.00015 -0.00009 0.00005 0.00439 D76 -3.12979 -0.00000 0.00015 -0.00012 0.00003 -3.12976 D77 -3.13865 0.00000 0.00016 -0.00010 0.00006 -3.13859 D78 0.00305 0.00000 0.00017 -0.00009 0.00007 0.00313 D79 0.00187 0.00000 0.00005 -0.00001 0.00004 0.00191 D80 -3.13961 0.00000 0.00006 -0.00001 0.00005 -3.13956 D81 -0.00110 -0.00000 -0.00005 0.00004 -0.00001 -0.00111 D82 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13290 0.00000 -0.00006 0.00007 0.00001 3.13291 D84 -0.00733 0.00000 -0.00000 0.00003 0.00002 -0.00730 D85 0.00008 0.00000 -0.00037 0.00040 0.00003 0.00011 D86 -3.13744 -0.00000 -0.00079 0.00012 -0.00067 -3.13812 D87 3.13895 0.00000 0.00002 0.00023 0.00024 3.13919 D88 0.00143 -0.00000 -0.00041 -0.00005 -0.00046 0.00096 D89 -3.06927 -0.00001 -0.00528 -0.00049 -0.00578 -3.07505 D90 0.07279 -0.00001 -0.00538 -0.00038 -0.00576 0.06703 D91 0.07515 -0.00001 -0.00568 -0.00031 -0.00599 0.06916 D92 -3.06597 -0.00001 -0.00578 -0.00020 -0.00598 -3.07195 D93 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14136 D94 0.00174 0.00000 0.00005 -0.00004 0.00001 0.00175 D95 0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00011 D96 -3.13997 0.00000 0.00005 -0.00005 -0.00000 -3.13997 D97 3.14102 -0.00000 0.00003 -0.00005 -0.00002 3.14100 D98 -0.00210 -0.00000 -0.00005 0.00002 -0.00002 -0.00212 D99 -0.00193 -0.00000 -0.00002 -0.00001 -0.00003 -0.00195 D100 3.13815 0.00000 -0.00010 0.00006 -0.00003 3.13811 D101 -3.13794 -0.00000 -0.00035 0.00003 -0.00032 -3.13826 D102 0.00897 -0.00000 -0.00077 0.00002 -0.00075 0.00822 D103 0.00319 -0.00000 -0.00025 -0.00009 -0.00033 0.00285 D104 -3.13308 -0.00000 -0.00067 -0.00010 -0.00077 -3.13385 D105 3.13874 0.00000 0.00027 -0.00003 0.00024 3.13898 D106 -0.00101 -0.00000 0.00024 -0.00006 0.00019 -0.00082 D107 -0.00240 0.00000 0.00017 0.00009 0.00025 -0.00215 D108 3.14104 0.00000 0.00015 0.00006 0.00020 3.14124 D109 -0.00184 0.00000 0.00014 0.00004 0.00018 -0.00166 D110 -3.14078 -0.00000 -0.00002 0.00000 -0.00002 -3.14080 D111 3.13451 0.00000 0.00056 0.00005 0.00061 3.13512 D112 -0.00443 0.00000 0.00039 0.00002 0.00041 -0.00402 D113 0.00029 -0.00000 0.00001 -0.00004 -0.00002 0.00027 D114 -3.14026 -0.00000 -0.00007 -0.00003 -0.00010 -3.14037 D115 3.14001 0.00000 0.00004 -0.00001 0.00003 3.14004 D116 -0.00054 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00033 0.00000 0.00004 0.00002 0.00006 -0.00027 D118 -3.14108 -0.00000 -0.00002 -0.00002 -0.00004 -3.14112 D119 3.13862 0.00000 0.00021 0.00005 0.00026 3.13887 D120 -0.00213 0.00000 0.00014 0.00001 0.00015 -0.00198 D121 0.00110 -0.00000 -0.00012 -0.00002 -0.00014 0.00097 D122 -3.14134 -0.00000 -0.00005 0.00002 -0.00003 -3.14137 D123 -3.14152 -0.00000 -0.00003 -0.00002 -0.00006 -3.14158 D124 -0.00078 0.00000 0.00003 0.00001 0.00005 -0.00073 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.021579 0.000006 NO RMS Displacement 0.003245 0.000004 NO Predicted change in Energy=-1.901293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.775968 2.575010 2 9 0 -3.578861 -1.135295 1.744243 3 9 0 -7.048757 -1.130943 -1.421407 4 8 0 -0.881805 0.271561 -1.280404 5 7 0 -2.122600 2.065188 0.708415 6 7 0 1.551317 -1.021066 0.241877 7 7 0 -1.801024 2.769045 -0.413286 8 7 0 -3.445243 3.821237 0.730512 9 7 0 8.666241 1.000801 -1.656621 10 6 0 -1.573436 -0.218127 -0.146163 11 6 0 -0.893352 -1.575617 0.262196 12 6 0 -1.443221 0.810952 1.012941 13 6 0 -3.058215 -0.468073 -0.481533 14 6 0 -0.817840 -2.548991 -0.928614 15 6 0 0.479656 -1.400657 0.872353 16 6 0 -3.987875 -0.909717 0.465306 17 6 0 -3.546674 -0.263719 -1.778209 18 6 0 2.665930 -0.991760 1.063701 19 6 0 -5.327217 -1.139952 0.184337 20 6 0 -4.883404 -0.480789 -2.112638 21 6 0 -3.102905 2.709245 1.370858 22 6 0 2.426240 -1.370083 2.363612 23 6 0 -5.751501 -0.915470 -1.119723 24 6 0 3.960839 -0.571509 0.497964 25 6 0 -2.625295 3.807231 -0.353309 26 6 0 5.144222 -0.595997 1.259252 27 6 0 4.028395 -0.131868 -0.836590 28 6 0 6.353860 -0.193088 0.711648 29 6 0 5.233232 0.272951 -1.395719 30 6 0 6.407432 0.245821 -0.623791 31 6 0 7.652960 0.661930 -1.193443 32 1 0 -1.533222 -2.015608 1.031366 33 1 0 -0.384815 1.025591 1.173338 34 1 0 -1.874420 0.424248 1.935158 35 1 0 -0.168907 -2.148898 -1.708664 36 1 0 -1.810880 -2.721241 -1.350504 37 1 0 -0.414617 -3.509964 -0.598305 38 1 0 -1.073021 1.228546 -1.350149 39 1 0 -2.849502 0.067632 -2.537930 40 1 0 -6.007967 -1.480390 0.954772 41 1 0 -5.248698 -0.319092 -3.120158 42 1 0 -3.523378 2.342245 2.296289 43 1 0 3.115598 -1.429702 3.192657 44 1 0 -2.627321 4.574666 -1.114888 45 1 0 5.126953 -0.936374 2.288618 46 1 0 3.120833 -0.111208 -1.427417 47 1 0 7.258263 -0.217721 1.309355 48 1 0 5.271403 0.610811 -2.425532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467976 0.000000 3 F 8.799414 4.696971 0.000000 4 O 4.665396 4.289737 6.325994 0.000000 5 N 5.154829 3.665614 6.246473 2.951621 0.000000 6 N 2.575450 5.346857 8.760129 3.147747 4.820818 7 N 6.013936 4.802031 6.615506 2.798978 1.362732 8 N 7.242256 5.060900 6.491545 4.818214 2.198541 9 N 9.383998 12.886866 15.860669 9.583242 11.096189 10 C 3.911033 2.904576 5.695492 1.415856 2.499082 11 C 2.852494 3.098759 6.396973 2.406619 3.868543 12 C 3.742314 2.980544 6.412413 2.421891 1.458561 13 C 5.065954 2.381246 4.152973 2.433519 2.951061 14 C 3.921198 4.094623 6.409215 2.843126 5.066844 15 C 1.766596 4.159588 7.874712 3.047007 4.337129 16 C 5.271000 1.361564 3.602447 3.753744 3.519718 17 C 6.310391 3.628821 3.625462 2.763306 3.692572 18 C 2.552571 6.283404 10.028474 4.435903 5.692203 19 C 6.574586 2.343091 2.354186 4.888714 4.562582 20 C 7.452982 4.123801 2.364161 4.155892 4.697061 21 C 6.043311 3.891842 6.173616 4.231403 1.347086 22 C 1.723895 6.041521 10.205838 5.188160 5.935714 23 C 7.539618 3.601525 1.349191 5.014857 5.039378 24 C 3.997918 7.662776 11.189645 5.227290 6.633603 25 C 7.157921 5.453217 6.715163 4.049719 2.101113 26 C 4.723151 8.753184 12.495633 6.596629 7.758352 27 C 4.999706 8.095549 11.137481 4.946696 6.711843 28 C 6.100978 10.030601 13.603663 7.519243 8.772125 29 C 6.319574 9.460207 12.361992 6.116125 7.857974 30 C 6.794560 10.355729 13.549934 7.318797 8.823055 31 C 8.221898 11.747928 14.812388 8.544130 10.057224 32 H 2.778202 2.338330 6.100808 3.316589 4.135766 33 H 3.336713 3.898371 7.469369 2.614653 2.077694 34 H 3.494663 2.318133 6.360732 3.368743 2.063778 35 H 4.399957 4.957595 6.960682 2.559347 5.236192 36 H 4.788970 3.901082 5.474434 3.134479 5.219791 37 H 3.803455 4.597719 7.095707 3.870847 5.975537 38 H 5.273458 4.630577 6.425083 0.978391 2.457492 39 H 6.526855 4.507327 4.507433 2.344097 3.880382 40 H 6.969560 2.577384 2.617553 5.860280 5.265729 41 H 8.409063 5.207392 2.604817 4.775282 5.487736 42 H 5.951527 3.521521 6.189717 4.904932 2.135482 43 H 2.455701 6.855681 11.166600 6.235527 6.769374 44 H 8.090012 6.456292 7.224751 4.646604 3.142715 45 H 4.452030 8.725086 12.729889 7.092404 8.003901 46 H 4.934022 7.482919 10.220590 4.023585 6.065646 47 H 6.797271 10.884592 14.593898 8.556107 9.673334 48 H 7.142621 9.937962 12.483121 6.268044 8.161379 6 7 8 9 10 6 N 0.000000 7 N 5.102193 0.000000 8 N 6.975118 2.262485 0.000000 9 N 7.636386 10.688134 12.662595 0.000000 10 C 3.249518 3.007715 4.537475 10.422008 0.000000 11 C 2.506860 4.489569 5.988113 10.084920 1.572275 12 C 3.594174 2.448729 3.626248 10.457716 1.555468 13 C 4.698607 3.473344 4.474039 11.874397 1.542568 14 C 3.052459 5.432653 7.087718 10.152773 2.572175 15 C 1.300018 4.923493 6.533998 8.898476 2.578941 16 C 5.544815 4.368928 4.769351 12.972252 2.584900 17 C 5.535687 3.756056 4.794875 12.278806 2.561117 18 C 1.385141 6.023190 7.786038 6.882891 4.475992 19 C 6.879802 5.298249 5.334184 14.275463 3.879416 20 C 6.873229 4.790645 5.353432 13.638033 3.859003 21 C 6.070552 2.209444 1.328067 12.271806 3.634575 22 C 2.321435 6.535541 8.005693 7.792367 4.860388 23 C 7.429418 5.448024 5.583778 14.554437 4.346301 24 C 2.464442 6.722257 8.613962 5.408809 5.582828 25 C 6.411770 1.326971 1.359110 11.707838 4.165673 26 C 3.758284 7.896666 9.673181 4.843212 6.873492 27 C 2.844237 6.525075 8.598727 4.844069 5.644877 28 C 4.895983 8.748819 10.589503 3.518690 7.973611 29 C 4.232340 7.528375 9.613903 3.519003 6.937815 30 C 5.092763 8.590094 10.568488 2.595949 8.008597 31 C 6.490197 9.717324 11.698416 1.164520 9.327254 32 H 3.335684 5.005161 6.149398 10.970553 2.149216 33 H 2.967328 2.750028 4.168687 9.483190 2.168119 34 H 4.085560 3.319435 3.931691 11.150732 2.198893 35 H 2.834746 5.341158 7.233704 9.379933 2.853417 36 H 4.090311 5.569714 7.057321 11.122831 2.787902 37 H 3.281069 6.432908 8.043441 10.194558 3.519017 38 H 3.805582 1.944437 4.083948 9.746744 1.947527 39 H 5.317875 3.593194 5.012701 11.587055 2.725904 40 H 7.606706 6.134138 5.892800 15.109867 4.740299 41 H 7.618152 5.361921 5.934849 14.053810 4.728889 42 H 6.425340 3.238898 2.155268 12.884556 4.040216 43 H 3.364678 7.403072 8.756663 7.760959 5.882403 44 H 7.114355 2.106010 2.154566 11.857931 5.001996 45 H 4.120861 8.308266 9.926988 5.643059 7.165141 46 H 2.465312 5.792150 7.951990 5.660446 4.867156 47 H 5.861238 9.693242 11.454837 3.502030 8.950834 48 H 4.859746 7.663310 9.810574 3.502605 7.261851 11 12 13 14 15 11 C 0.000000 12 C 2.561578 0.000000 13 C 2.542915 2.545105 0.000000 14 C 1.539866 3.930643 3.090207 0.000000 15 C 1.512632 2.934013 3.901186 2.499130 0.000000 16 C 3.171868 3.120236 1.398507 3.831365 4.512820 17 C 3.595058 3.656494 1.400615 3.659347 4.952721 18 C 3.694833 4.487479 5.952128 4.304758 2.232399 19 C 4.455898 4.424708 2.458287 4.853714 5.853300 20 C 4.770639 4.824178 2.447852 4.712556 6.206347 21 C 4.946847 2.546797 3.678138 6.177228 5.474902 22 C 3.934194 4.642623 6.244014 4.769972 2.452340 23 C 5.093829 5.107843 2.803790 5.200570 6.559809 24 C 4.962559 5.601808 7.087822 5.364823 3.598094 25 C 5.688016 3.498804 4.299080 6.633207 6.185877 26 C 6.197263 6.740517 8.386099 6.644330 4.749246 27 C 5.245507 5.852201 7.103460 5.416359 4.138099 28 C 7.391581 7.867231 9.491388 7.724896 5.999193 29 C 6.610667 7.118013 8.374542 6.693058 5.526445 30 C 7.576547 8.039341 9.493595 7.752964 6.331498 31 C 8.953488 9.361134 10.794118 9.062814 7.744550 32 H 1.092999 2.828052 2.647514 2.153553 2.110718 33 H 2.802691 1.091797 3.480905 4.169335 2.593180 34 H 2.785813 1.089017 2.835137 4.261185 3.162515 35 H 2.176640 4.218023 3.560776 1.090718 2.764444 36 H 2.180622 4.265845 2.718036 1.092607 3.454214 37 H 2.170564 4.724876 4.031792 1.093235 2.722451 38 H 3.239640 2.428091 2.752091 3.809540 3.776643 39 H 3.790447 3.890865 2.135254 3.682969 4.986902 40 H 5.162172 5.107890 3.433482 5.623742 6.488637 41 H 5.655811 5.730721 3.432601 5.422897 7.065689 42 H 5.138503 2.884249 3.978763 6.453226 5.662260 43 H 4.967955 5.527614 7.248473 5.805998 3.511814 44 H 6.536741 4.482777 5.100591 7.352238 7.021888 45 H 6.384285 6.917202 8.653902 6.949222 4.880444 46 H 4.594885 5.257025 6.261205 4.658834 3.731948 47 H 8.330021 8.767089 10.473761 8.698664 6.894912 48 H 7.071673 7.546477 8.621233 7.021680 6.154908 16 17 18 19 20 16 C 0.000000 17 C 2.375991 0.000000 18 C 6.681163 6.870440 0.000000 19 C 1.387728 2.791004 8.042739 0.000000 20 C 2.762562 1.394923 8.206258 2.430547 0.000000 21 C 3.834069 4.353397 6.860849 4.601273 5.047894 22 C 6.704951 7.352171 1.374899 8.057189 8.617340 23 C 2.371228 2.391578 8.696338 1.389597 1.388676 24 C 7.955973 7.851015 1.474265 9.310718 9.221936 25 C 4.977585 4.410432 7.282534 5.662514 5.155716 26 C 9.171912 9.212396 2.517299 10.540511 10.579990 27 C 8.158466 7.634508 2.491351 9.464989 9.009451 28 C 10.369461 10.209062 3.789808 11.731248 11.590317 29 C 9.481083 8.804605 3.773497 10.771071 10.169977 30 C 10.515884 10.033770 4.286965 11.843793 11.411731 31 C 11.862991 11.253025 5.718378 13.176876 12.621852 32 H 2.751135 3.875154 4.322290 3.984801 4.843981 33 H 4.150756 4.513458 3.659067 5.485895 5.770973 34 H 2.899417 4.130233 4.835214 4.175393 5.124230 35 H 4.565768 3.868856 4.130530 5.586555 5.017197 36 H 3.364237 3.038968 5.372274 4.149800 3.878256 37 H 4.545407 4.662624 4.312005 5.510275 5.607064 38 H 4.045296 2.920453 4.973549 5.105156 4.245260 39 H 3.357161 1.083060 6.671885 3.874025 2.149046 40 H 2.155462 3.873944 8.688333 1.083000 3.416555 41 H 3.846305 2.168128 8.977666 3.405827 1.083827 42 H 3.760786 4.836643 7.137394 4.454197 5.409050 43 H 7.626805 8.393741 2.219560 8.967445 9.645238 44 H 5.867417 4.969423 7.984350 6.452463 5.625215 45 H 9.295444 9.603299 2.749568 10.665792 10.944673 46 H 7.399578 6.678470 2.681040 8.661733 8.042010 47 H 11.298978 11.237519 4.663583 12.669274 12.617421 48 H 9.818512 8.884948 4.640202 11.054743 10.218101 21 22 23 24 25 21 C 0.000000 22 C 6.942472 0.000000 23 C 5.133868 8.900322 0.000000 24 C 7.837204 2.544279 9.852145 0.000000 25 C 2.099151 7.726852 5.715282 7.954571 0.000000 26 C 8.885504 3.034179 11.156986 1.407322 9.074920 27 C 7.987502 3.787000 9.815323 1.406727 7.747365 28 C 9.914055 4.420464 12.264400 2.432162 9.887462 29 C 9.114860 4.971049 11.052279 2.432721 8.679528 30 C 10.024649 5.233126 12.224328 2.812860 9.713237 31 C 11.245255 6.640807 13.497154 4.244289 10.781524 32 H 4.990331 4.227164 4.861210 5.705667 6.084029 33 H 3.203392 3.880468 6.150379 4.678842 3.884318 34 H 2.654962 4.679622 5.114576 6.091576 4.152767 35 H 6.457039 4.891295 5.747482 4.940866 6.583791 36 H 6.210098 5.794262 4.340802 6.430468 6.654218 37 H 7.055711 4.628446 5.956979 5.383394 7.647775 38 H 3.703617 5.726231 5.151511 5.656454 3.170625 39 H 4.724505 7.343404 3.376299 7.483708 4.336754 40 H 5.115228 8.551774 2.165280 10.020570 6.411902 41 H 5.826188 9.491100 2.147142 9.897984 5.618206 42 H 1.080698 7.013120 5.219805 8.230275 3.158022 43 H 7.688928 1.079854 9.873524 2.951660 8.541499 44 H 3.144027 8.542743 6.316812 8.514003 1.081186 45 H 9.047839 2.736344 11.399911 2.167808 9.464614 46 H 7.383781 4.054519 8.914024 2.150483 7.037462 47 H 10.766835 5.078174 13.252970 3.414166 10.800436 48 H 9.431068 5.912258 11.204422 3.415010 8.767500 26 27 28 29 30 26 C 0.000000 27 C 2.419305 0.000000 28 C 1.387598 2.794382 0.000000 29 C 2.794971 1.388573 2.431870 0.000000 30 C 2.418721 2.418212 1.406737 1.405472 0.000000 31 C 3.727179 3.727590 2.459286 2.459126 1.431429 32 H 6.830482 6.161925 8.101225 7.544080 8.420664 33 H 5.762567 4.985574 6.863532 6.223261 7.069111 34 H 7.124540 6.544851 8.341622 7.850882 8.670013 35 H 6.280872 4.737750 7.227004 5.928440 7.082363 36 H 7.726638 6.408284 8.792441 7.654199 8.767681 37 H 6.545411 5.586472 7.650485 6.844306 7.787613 38 H 6.985130 5.304613 7.837768 6.378407 7.579612 39 H 8.874605 7.088006 9.763687 8.165623 9.454443 40 H 11.191344 10.283777 12.431051 11.617383 12.633836 41 H 11.281342 9.555846 12.219572 10.639317 11.933831 42 H 9.210646 8.541981 10.319826 9.725797 10.561384 43 H 2.923771 4.330405 4.262741 5.332598 5.311198 44 H 9.631675 8.156437 10.330988 8.965038 10.030295 45 H 1.084320 3.408956 2.131808 3.879188 3.394015 46 H 3.398134 1.083131 3.877469 2.147281 3.402208 47 H 2.148203 3.878723 1.084346 3.414517 2.162368 48 H 3.879458 2.149739 3.414655 1.084492 2.161030 31 32 33 34 35 31 C 0.000000 32 H 9.823691 0.000000 33 H 8.386878 3.253904 0.000000 34 H 10.030732 2.624148 1.777894 0.000000 35 H 8.327533 3.063802 4.293010 4.775698 0.000000 36 H 10.051606 2.499663 4.737320 4.549034 1.775368 37 H 9.101905 2.477943 4.869381 4.901783 1.773632 38 H 8.745762 4.050671 2.623511 3.475972 3.514696 39 H 10.604835 4.337321 4.556959 4.592001 3.575790 40 H 13.993759 4.507291 6.160159 4.655643 6.452552 41 H 13.081567 5.823922 6.625680 6.123277 5.580751 42 H 11.828449 4.954960 3.584016 2.555032 6.889302 43 H 6.648342 5.160038 4.728531 5.469800 5.943750 44 H 10.999992 7.016778 4.781291 5.205345 7.183501 45 H 4.589121 6.863189 5.955900 7.141110 6.744969 46 H 4.603548 5.597551 4.510633 6.045343 3.879905 47 H 2.682083 8.977744 7.744738 9.176582 8.246256 48 H 2.681878 8.071626 6.716897 8.373363 6.142220 36 37 38 39 40 36 H 0.000000 37 H 1.771282 0.000000 38 H 4.018116 4.842752 0.000000 39 H 3.204142 4.742363 2.431960 0.000000 40 H 4.946671 6.149536 6.083148 4.956939 0.000000 41 H 4.551986 6.317416 4.792117 2.498937 4.304667 42 H 6.470752 7.231280 4.532227 5.384945 4.752408 43 H 6.824850 5.582230 6.726656 8.406191 9.394154 44 H 7.345226 8.397866 3.696987 4.731571 7.237124 45 H 8.035079 6.757713 7.507808 9.376962 11.227714 46 H 5.580321 4.973769 4.403331 6.075370 9.533335 47 H 9.777107 8.564527 8.864251 10.818962 13.330901 48 H 7.900443 7.256058 6.464500 8.139826 11.959255 41 42 43 44 45 41 H 0.000000 42 H 6.276729 0.000000 43 H 10.537861 7.688111 0.000000 44 H 5.902677 4.174057 9.358872 0.000000 45 H 11.717082 9.250817 2.259693 10.103671 0.000000 46 H 8.541524 8.001935 4.804533 7.422692 4.302829 47 H 13.268569 11.125253 4.709289 11.250275 2.453141 48 H 10.583938 10.131220 6.354152 8.934191 4.963654 46 47 48 46 H 0.000000 47 H 4.961814 0.000000 48 H 2.478406 4.310854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689406 0.0620931 0.0589352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2393104991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000046 -0.000167 -0.000048 Rot= 1.000000 -0.000124 -0.000009 0.000010 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1646 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2034 1592. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.44368951 A.U. after 7 cycles NFock= 7 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 -0.000013335 0.000015434 -0.000058734 2 9 0.000004472 0.000001428 -0.000012671 3 9 -0.000040845 -0.000005094 -0.000007737 4 8 0.000003501 0.000015972 -0.000023816 5 7 -0.000007509 0.000057705 0.000117419 6 7 0.000006412 0.000002725 0.000032640 7 7 0.000022323 0.000034790 -0.000024742 8 7 0.000058521 -0.000010970 -0.000010470 9 7 -0.000051127 -0.000016856 0.000022642 10 6 -0.000037614 -0.000062632 0.000067079 11 6 -0.000002024 0.000045340 -0.000034417 12 6 -0.000009724 -0.000020826 -0.000049514 13 6 0.000006886 0.000018262 -0.000082256 14 6 -0.000002510 -0.000006413 -0.000010164 15 6 0.000008094 -0.000022639 0.000052574 16 6 0.000016516 -0.000014565 0.000056909 17 6 0.000020735 0.000007378 0.000020221 18 6 -0.000005108 0.000012371 -0.000007296 19 6 -0.000044532 -0.000000303 -0.000033943 20 6 -0.000043753 -0.000009867 0.000006889 21 6 -0.000012869 -0.000078156 -0.000030422 22 6 0.000010137 -0.000020237 0.000008714 23 6 0.000082503 0.000012240 0.000018687 24 6 0.000010115 -0.000006355 -0.000007699 25 6 -0.000036770 -0.000003181 -0.000016860 26 6 0.000010653 0.000019460 -0.000031957 27 6 -0.000005168 -0.000003897 0.000000605 28 6 -0.000052261 -0.000009394 -0.000013858 29 6 0.000012694 -0.000006296 0.000032361 30 6 -0.000004413 -0.000001704 -0.000000236 31 6 0.000071274 0.000034617 -0.000036014 32 1 0.000006018 -0.000019056 0.000017842 33 1 0.000002879 0.000005948 -0.000007270 34 1 -0.000010768 -0.000001227 0.000009405 35 1 -0.000004263 0.000003573 0.000008275 36 1 -0.000005143 -0.000001211 -0.000010643 37 1 0.000001192 -0.000005050 -0.000009185 38 1 0.000005209 0.000016302 -0.000000942 39 1 0.000007689 0.000005895 0.000005348 40 1 0.000006690 -0.000003017 0.000003591 41 1 0.000003491 0.000004242 0.000003646 42 1 -0.000001541 0.000007673 0.000021400 43 1 0.000012800 -0.000003564 -0.000005038 44 1 -0.000002133 0.000008839 0.000005829 45 1 -0.000004057 -0.000006719 0.000020924 46 1 -0.000000750 0.000003599 -0.000003207 47 1 0.000008267 -0.000000515 0.000003902 48 1 -0.000000857 0.000005949 -0.000007813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117419 RMS 0.000026984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059659 RMS 0.000012452 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.20D-07 DEPred=-1.90D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.22D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00242 0.00352 0.00424 0.00649 Eigenvalues --- 0.00721 0.00959 0.01177 0.01459 0.01572 Eigenvalues --- 0.01627 0.01741 0.01749 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02365 0.02439 0.02448 0.02899 0.03213 Eigenvalues --- 0.03760 0.04095 0.04831 0.05053 0.05289 Eigenvalues --- 0.05511 0.05558 0.05631 0.05843 0.06142 Eigenvalues --- 0.06873 0.07695 0.08309 0.09370 0.12858 Eigenvalues --- 0.14730 0.15941 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16028 0.16099 0.16108 0.16318 0.17119 Eigenvalues --- 0.17657 0.18968 0.19305 0.21938 0.22273 Eigenvalues --- 0.22619 0.23091 0.23472 0.23724 0.24147 Eigenvalues --- 0.24432 0.24628 0.24828 0.24978 0.25001 Eigenvalues --- 0.25032 0.25339 0.25650 0.25696 0.26244 Eigenvalues --- 0.26924 0.27204 0.28267 0.28521 0.29870 Eigenvalues --- 0.30849 0.32147 0.33197 0.33592 0.34425 Eigenvalues --- 0.34522 0.34659 0.34672 0.34871 0.35139 Eigenvalues --- 0.35278 0.35435 0.35443 0.35529 0.35599 Eigenvalues --- 0.35632 0.35692 0.35787 0.35937 0.36037 Eigenvalues --- 0.37034 0.40019 0.40923 0.41159 0.41794 Eigenvalues --- 0.42408 0.43269 0.43461 0.44992 0.45558 Eigenvalues --- 0.46130 0.46476 0.46723 0.47008 0.47080 Eigenvalues --- 0.47352 0.48059 0.48450 0.49004 0.51132 Eigenvalues --- 0.52195 0.53404 0.54531 0.57159 0.61416 Eigenvalues --- 0.63257 0.70674 1.30266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.18313855D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53695 0.35746 -0.71623 -0.50264 0.04181 RFO-DIIS coefs: 0.28264 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00285883 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33838 -0.00005 0.00031 -0.00017 0.00014 3.33853 R2 3.25769 0.00001 -0.00015 0.00008 -0.00008 3.25761 R3 2.57298 -0.00001 0.00002 -0.00001 0.00001 2.57299 R4 2.54960 0.00004 -0.00001 0.00003 0.00002 2.54963 R5 2.67558 0.00004 -0.00012 0.00008 -0.00004 2.67554 R6 1.84889 0.00001 -0.00006 0.00005 -0.00001 1.84888 R7 2.57519 0.00006 -0.00010 0.00007 -0.00003 2.57516 R8 2.75628 0.00000 -0.00004 0.00005 0.00001 2.75629 R9 2.54562 -0.00005 0.00003 -0.00004 -0.00001 2.54561 R10 2.45668 -0.00001 -0.00004 -0.00001 -0.00004 2.45663 R11 2.61754 -0.00002 0.00016 -0.00007 0.00009 2.61763 R12 2.50761 -0.00001 -0.00004 0.00002 -0.00002 2.50759 R13 2.50968 0.00001 0.00006 -0.00003 0.00003 2.50971 R14 2.56834 -0.00002 0.00013 -0.00009 0.00005 2.56839 R15 2.20062 -0.00006 0.00005 -0.00004 0.00001 2.20063 R16 2.97117 -0.00000 0.00000 -0.00004 -0.00004 2.97113 R17 2.93941 -0.00001 -0.00001 0.00005 0.00004 2.93944 R18 2.91503 -0.00002 -0.00004 -0.00000 -0.00004 2.91499 R19 2.90993 0.00001 -0.00008 0.00006 -0.00002 2.90990 R20 2.85846 0.00002 -0.00009 0.00006 -0.00003 2.85843 R21 2.06547 0.00002 -0.00003 0.00003 0.00000 2.06547 R22 2.06320 0.00000 -0.00001 0.00001 0.00000 2.06320 R23 2.05794 0.00001 -0.00002 0.00003 0.00000 2.05795 R24 2.64279 0.00002 -0.00015 0.00007 -0.00008 2.64271 R25 2.64678 -0.00003 0.00012 -0.00007 0.00005 2.64683 R26 2.06116 -0.00001 0.00004 -0.00003 0.00002 2.06118 R27 2.06473 0.00001 -0.00000 0.00001 0.00001 2.06474 R28 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06592 R29 2.62243 0.00002 0.00005 -0.00000 0.00005 2.62247 R30 2.63602 0.00002 -0.00007 0.00004 -0.00003 2.63599 R31 2.04669 0.00000 -0.00001 0.00001 -0.00000 2.04668 R32 2.59818 -0.00000 -0.00002 0.00001 -0.00001 2.59817 R33 2.78596 -0.00000 -0.00006 0.00003 -0.00003 2.78592 R34 2.62596 -0.00002 -0.00005 -0.00000 -0.00005 2.62590 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62422 -0.00002 0.00009 -0.00004 0.00005 2.62426 R37 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04222 0.00001 -0.00002 0.00002 -0.00000 2.04222 R39 2.04063 0.00001 -0.00002 0.00001 -0.00001 2.04062 R40 2.65945 -0.00002 0.00005 -0.00003 0.00002 2.65947 R41 2.65833 -0.00001 -0.00004 0.00003 -0.00001 2.65832 R42 2.04315 0.00001 -0.00001 0.00000 -0.00000 2.04314 R43 2.62218 -0.00002 0.00008 -0.00007 0.00002 2.62220 R44 2.04907 0.00002 -0.00006 0.00006 -0.00001 2.04906 R45 2.62402 0.00000 0.00002 -0.00001 0.00001 2.62403 R46 2.04682 0.00000 0.00001 -0.00001 0.00000 2.04682 R47 2.65835 -0.00001 -0.00004 0.00002 -0.00002 2.65833 R48 2.04912 0.00001 -0.00004 0.00003 -0.00001 2.04911 R49 2.65596 -0.00001 0.00003 -0.00002 0.00000 2.65596 R50 2.04939 0.00001 -0.00005 0.00003 -0.00002 2.04938 R51 2.70501 0.00003 -0.00004 0.00004 -0.00000 2.70501 A1 1.55787 0.00001 -0.00007 0.00004 -0.00003 1.55785 A2 1.87542 0.00001 0.00003 0.00004 0.00007 1.87548 A3 2.10144 -0.00002 -0.00015 0.00006 -0.00008 2.10136 A4 1.90664 0.00001 0.00002 -0.00002 0.00000 1.90664 A5 2.27500 0.00001 0.00012 -0.00005 0.00008 2.27508 A6 1.96252 0.00002 -0.00002 0.00005 0.00002 1.96254 A7 1.79293 -0.00000 0.00003 -0.00002 0.00001 1.79295 A8 1.79298 0.00004 -0.00008 0.00004 -0.00004 1.79294 A9 1.87065 0.00000 0.00012 -0.00009 0.00003 1.87069 A10 1.90419 -0.00001 -0.00001 0.00009 0.00008 1.90427 A11 1.93057 0.00000 -0.00003 0.00003 -0.00000 1.93057 A12 1.91926 0.00001 -0.00006 -0.00000 -0.00006 1.91920 A13 1.91019 -0.00000 -0.00002 -0.00001 -0.00003 1.91015 A14 1.92814 -0.00000 0.00000 -0.00002 -0.00002 1.92812 A15 1.94564 -0.00001 0.00009 -0.00008 0.00002 1.94566 A16 1.97961 0.00001 -0.00002 0.00003 0.00001 1.97963 A17 1.85158 0.00001 -0.00012 0.00010 -0.00002 1.85156 A18 1.91829 0.00001 -0.00004 0.00006 0.00002 1.91830 A19 1.89489 -0.00000 -0.00008 0.00003 -0.00004 1.89485 A20 1.86929 -0.00001 0.00015 -0.00014 0.00001 1.86931 A21 1.95447 0.00001 -0.00018 0.00021 0.00004 1.95451 A22 1.88932 -0.00001 -0.00008 0.00003 -0.00005 1.88927 A23 1.87311 -0.00000 0.00023 -0.00020 0.00003 1.87314 A24 1.89726 0.00000 -0.00006 0.00006 0.00000 1.89726 A25 1.94225 -0.00000 0.00015 -0.00014 0.00001 1.94226 A26 1.90630 0.00001 -0.00008 0.00004 -0.00004 1.90626 A27 2.14578 -0.00004 0.00023 -0.00020 0.00003 2.14582 A28 2.10984 0.00003 -0.00013 0.00012 -0.00001 2.10983 A29 2.02755 0.00002 -0.00010 0.00007 -0.00002 2.02753 A30 1.92875 -0.00001 0.00017 -0.00010 0.00007 1.92882 A31 1.93231 0.00001 -0.00001 0.00002 0.00001 1.93232 A32 1.91780 0.00001 -0.00004 0.00005 0.00001 1.91781 A33 1.89908 0.00000 -0.00005 0.00001 -0.00004 1.89904 A34 1.89555 0.00000 -0.00007 0.00002 -0.00005 1.89551 A35 1.88947 -0.00001 -0.00001 0.00000 -0.00001 1.88947 A36 1.97869 -0.00001 -0.00001 -0.00001 -0.00002 1.97867 A37 2.10645 0.00001 -0.00024 0.00009 -0.00015 2.10630 A38 2.19740 -0.00000 0.00025 -0.00008 0.00017 2.19757 A39 2.08125 -0.00000 -0.00001 -0.00001 -0.00002 2.08123 A40 2.04050 0.00002 -0.00008 0.00007 -0.00001 2.04048 A41 2.16143 -0.00001 0.00009 -0.00005 0.00004 2.16147 A42 2.13347 -0.00001 0.00005 -0.00005 -0.00000 2.13347 A43 2.05958 -0.00000 0.00012 -0.00006 0.00005 2.05963 A44 2.09011 0.00001 -0.00017 0.00011 -0.00005 2.09006 A45 1.99857 -0.00001 -0.00005 -0.00001 -0.00006 1.99851 A46 2.07733 0.00000 -0.00003 0.00002 -0.00001 2.07732 A47 2.20728 0.00001 0.00008 -0.00001 0.00007 2.20735 A48 2.04641 -0.00001 0.00001 -0.00003 -0.00001 2.04640 A49 2.11155 -0.00000 -0.00005 -0.00000 -0.00005 2.11150 A50 2.12523 0.00001 0.00003 0.00003 0.00006 2.12529 A51 2.06728 -0.00000 0.00001 -0.00001 0.00001 2.06729 A52 2.12073 -0.00000 -0.00003 0.00000 -0.00002 2.12071 A53 2.09517 0.00000 0.00001 0.00000 0.00002 2.09519 A54 1.92922 -0.00002 0.00001 0.00001 0.00001 1.92924 A55 2.14347 0.00002 -0.00009 0.00006 -0.00003 2.14345 A56 2.21048 0.00000 0.00008 -0.00007 0.00001 2.21049 A57 1.92709 -0.00002 0.00015 -0.00007 0.00008 1.92717 A58 2.10404 0.00002 -0.00025 0.00012 -0.00013 2.10391 A59 2.25205 -0.00000 0.00011 -0.00005 0.00005 2.25210 A60 2.06873 -0.00001 0.00008 -0.00004 0.00003 2.06877 A61 2.08423 -0.00001 -0.00001 -0.00001 -0.00002 2.08421 A62 2.13022 0.00002 -0.00007 0.00006 -0.00001 2.13021 A63 2.12472 -0.00001 0.00014 -0.00008 0.00006 2.12478 A64 2.08900 0.00001 -0.00005 0.00006 0.00000 2.08901 A65 2.06946 -0.00000 -0.00008 0.00002 -0.00006 2.06940 A66 2.00298 -0.00002 0.00001 -0.00000 0.00000 2.00298 A67 2.12311 0.00002 0.00002 0.00001 0.00003 2.12314 A68 2.15708 0.00001 -0.00003 -0.00001 -0.00004 2.15705 A69 2.11122 0.00000 0.00003 -0.00001 0.00002 2.11124 A70 2.10088 -0.00000 0.00011 -0.00003 0.00009 2.10097 A71 2.07108 0.00000 -0.00014 0.00004 -0.00010 2.07097 A72 2.11156 -0.00001 0.00011 -0.00005 0.00006 2.11162 A73 2.07512 0.00001 -0.00003 0.00003 -0.00000 2.07512 A74 2.09651 0.00000 -0.00008 0.00002 -0.00006 2.09645 A75 2.09259 0.00002 -0.00002 0.00004 0.00002 2.09261 A76 2.09781 -0.00001 -0.00002 -0.00002 -0.00004 2.09778 A77 2.09278 -0.00001 0.00004 -0.00002 0.00002 2.09280 A78 2.09222 0.00001 -0.00007 0.00004 -0.00002 2.09220 A79 2.09870 -0.00001 0.00004 -0.00003 0.00000 2.09871 A80 2.09226 -0.00000 0.00003 -0.00001 0.00002 2.09228 A81 2.08932 -0.00002 0.00003 -0.00005 -0.00001 2.08931 A82 2.09627 0.00001 -0.00003 0.00004 0.00001 2.09628 A83 2.09759 0.00001 -0.00000 0.00001 0.00001 2.09760 A84 3.14146 -0.00000 0.00038 -0.00036 0.00002 3.14148 A85 3.14116 0.00001 -0.00043 0.00055 0.00012 3.14128 D1 0.00678 -0.00000 -0.00009 -0.00000 -0.00010 0.00669 D2 3.11210 -0.00000 0.00001 -0.00006 -0.00005 3.11206 D3 -0.00363 0.00000 0.00016 0.00003 0.00018 -0.00345 D4 3.13493 0.00000 0.00056 0.00003 0.00059 3.13552 D5 -2.80073 0.00000 0.00060 -0.00015 0.00045 -2.80028 D6 -0.72322 0.00001 0.00059 -0.00015 0.00044 -0.72278 D7 1.40118 0.00000 0.00057 -0.00009 0.00047 1.40165 D8 3.12479 -0.00002 -0.00006 -0.00010 -0.00016 3.12463 D9 -0.00248 -0.00000 -0.00033 0.00030 -0.00003 -0.00252 D10 -0.98621 0.00000 -0.00036 -0.00018 -0.00053 -0.98675 D11 1.10503 0.00000 -0.00059 0.00005 -0.00054 1.10449 D12 -3.12261 0.00000 -0.00059 0.00000 -0.00059 -3.12320 D13 2.13764 -0.00001 -0.00003 -0.00066 -0.00069 2.13695 D14 -2.05430 -0.00001 -0.00026 -0.00044 -0.00070 -2.05500 D15 0.00125 -0.00001 -0.00026 -0.00049 -0.00075 0.00050 D16 -0.00208 -0.00001 0.00021 -0.00036 -0.00015 -0.00223 D17 -3.13841 0.00001 0.00005 -0.00001 0.00004 -3.13836 D18 -3.12747 0.00001 -0.00009 0.00009 -0.00000 -3.12747 D19 0.01939 0.00002 -0.00025 0.00043 0.00019 0.01958 D20 -0.00793 0.00000 0.00000 -0.00003 -0.00002 -0.00795 D21 -3.11101 0.00000 -0.00010 0.00003 -0.00007 -3.11108 D22 0.00514 0.00000 0.00012 0.00005 0.00017 0.00531 D23 -3.13415 -0.00000 -0.00012 -0.00005 -0.00017 -3.13432 D24 0.00636 0.00001 0.00036 -0.00015 0.00021 0.00657 D25 -3.13926 -0.00000 0.00005 -0.00013 -0.00008 -3.13934 D26 0.00554 0.00001 0.00001 0.00025 0.00026 0.00580 D27 -3.14157 0.00000 0.00017 -0.00012 0.00006 -3.14151 D28 -0.00759 -0.00002 -0.00024 -0.00006 -0.00030 -0.00789 D29 3.13812 0.00000 0.00007 -0.00008 -0.00000 3.13811 D30 -0.92792 -0.00001 -0.00021 0.00016 -0.00005 -0.92796 D31 1.24849 0.00000 -0.00020 0.00020 0.00000 1.24849 D32 -2.98759 -0.00000 -0.00009 0.00010 0.00001 -2.98758 D33 -2.99568 0.00000 -0.00023 0.00010 -0.00013 -2.99581 D34 -0.81927 0.00001 -0.00022 0.00014 -0.00008 -0.81936 D35 1.22783 0.00000 -0.00012 0.00004 -0.00007 1.22776 D36 1.16643 -0.00000 -0.00018 0.00014 -0.00005 1.16638 D37 -2.94035 0.00000 -0.00017 0.00017 -0.00000 -2.94035 D38 -0.89325 -0.00000 -0.00007 0.00008 0.00001 -0.89324 D39 1.14787 -0.00001 -0.00036 -0.00002 -0.00038 1.14749 D40 -0.93872 -0.00000 -0.00012 -0.00022 -0.00034 -0.93906 D41 -3.03882 -0.00001 -0.00008 -0.00023 -0.00030 -3.03913 D42 -3.08833 -0.00001 -0.00026 -0.00007 -0.00033 -3.08865 D43 1.10827 0.00000 -0.00001 -0.00028 -0.00029 1.10798 D44 -0.99183 -0.00001 0.00003 -0.00028 -0.00025 -0.99208 D45 -0.97801 -0.00000 -0.00032 -0.00010 -0.00042 -0.97842 D46 -3.06460 0.00001 -0.00007 -0.00031 -0.00038 -3.06497 D47 1.11849 -0.00000 -0.00003 -0.00031 -0.00034 1.11815 D48 -3.10208 0.00000 -0.00039 0.00001 -0.00038 -3.10247 D49 0.04412 0.00000 -0.00022 -0.00015 -0.00038 0.04375 D50 1.12387 -0.00000 -0.00051 0.00011 -0.00040 1.12347 D51 -2.01311 -0.00000 -0.00034 -0.00005 -0.00039 -2.01350 D52 -0.99185 -0.00001 -0.00043 0.00013 -0.00030 -0.99214 D53 2.15436 -0.00001 -0.00026 -0.00003 -0.00029 2.15407 D54 1.12808 0.00000 -0.00045 0.00034 -0.00011 1.12797 D55 -0.97729 0.00000 -0.00050 0.00039 -0.00011 -0.97740 D56 -3.06355 -0.00000 -0.00045 0.00034 -0.00012 -3.06366 D57 -1.08227 -0.00001 -0.00047 0.00031 -0.00015 -1.08243 D58 3.09554 -0.00000 -0.00051 0.00036 -0.00016 3.09538 D59 1.00928 -0.00001 -0.00047 0.00031 -0.00016 1.00912 D60 -3.12166 0.00001 -0.00059 0.00043 -0.00015 -3.12182 D61 1.05615 0.00001 -0.00063 0.00048 -0.00015 1.05600 D62 -1.03011 0.00000 -0.00059 0.00043 -0.00016 -1.03026 D63 1.96152 0.00000 0.00050 -0.00009 0.00042 1.96194 D64 -1.22118 0.00001 0.00061 -0.00015 0.00047 -1.22071 D65 -2.13057 -0.00000 0.00058 -0.00012 0.00046 -2.13010 D66 0.96992 -0.00000 0.00069 -0.00018 0.00051 0.97043 D67 -0.07522 -0.00000 0.00056 -0.00013 0.00043 -0.07480 D68 3.02526 -0.00000 0.00067 -0.00019 0.00048 3.02574 D69 -0.00156 -0.00000 0.00002 -0.00003 -0.00000 -0.00156 D70 3.14115 -0.00000 0.00008 -0.00008 -0.00000 3.14114 D71 3.13562 0.00000 -0.00014 0.00013 -0.00001 3.13561 D72 -0.00485 0.00000 -0.00008 0.00007 -0.00001 -0.00487 D73 -3.14151 0.00000 -0.00009 0.00009 0.00000 -3.14151 D74 0.00752 -0.00000 -0.00010 0.00008 -0.00002 0.00750 D75 0.00439 -0.00000 0.00007 -0.00006 0.00001 0.00441 D76 -3.12976 -0.00000 0.00006 -0.00007 -0.00002 -3.12977 D77 -3.13859 -0.00000 0.00010 -0.00010 0.00000 -3.13859 D78 0.00313 -0.00000 0.00012 -0.00010 0.00002 0.00315 D79 0.00191 -0.00000 0.00005 -0.00004 0.00000 0.00191 D80 -3.13956 -0.00000 0.00006 -0.00004 0.00002 -3.13954 D81 -0.00111 0.00000 -0.00002 0.00001 -0.00001 -0.00112 D82 -3.14133 -0.00000 0.00001 -0.00000 0.00000 -3.14132 D83 3.13291 0.00000 -0.00000 0.00003 0.00002 3.13293 D84 -0.00730 0.00000 0.00002 0.00001 0.00003 -0.00727 D85 0.00011 -0.00000 -0.00019 -0.00005 -0.00024 -0.00013 D86 -3.13812 -0.00000 -0.00064 -0.00006 -0.00070 -3.13881 D87 3.13919 -0.00000 0.00007 0.00006 0.00013 3.13933 D88 0.00096 0.00000 -0.00038 0.00006 -0.00032 0.00064 D89 -3.07505 -0.00001 -0.00505 -0.00009 -0.00514 -3.08019 D90 0.06703 -0.00001 -0.00507 -0.00008 -0.00515 0.06188 D91 0.06916 -0.00001 -0.00533 -0.00020 -0.00553 0.06363 D92 -3.07195 -0.00001 -0.00534 -0.00020 -0.00554 -3.07749 D93 -3.14136 0.00000 0.00002 -0.00002 -0.00000 -3.14136 D94 0.00175 -0.00000 0.00001 -0.00001 0.00000 0.00175 D95 0.00011 0.00000 -0.00000 -0.00002 -0.00002 0.00009 D96 -3.13997 -0.00000 -0.00001 -0.00001 -0.00001 -3.13999 D97 3.14100 -0.00000 -0.00003 0.00003 0.00001 3.14100 D98 -0.00212 0.00000 -0.00002 0.00002 -0.00000 -0.00212 D99 -0.00195 -0.00000 -0.00005 0.00005 -0.00001 -0.00196 D100 3.13811 0.00000 -0.00005 0.00003 -0.00001 3.13810 D101 -3.13826 -0.00000 -0.00029 -0.00001 -0.00030 -3.13856 D102 0.00822 -0.00000 -0.00068 -0.00001 -0.00069 0.00754 D103 0.00285 -0.00000 -0.00027 -0.00002 -0.00029 0.00256 D104 -3.13385 -0.00000 -0.00067 -0.00001 -0.00068 -3.13453 D105 3.13898 0.00000 0.00022 0.00002 0.00023 3.13921 D106 -0.00082 -0.00000 0.00018 -0.00001 0.00018 -0.00064 D107 -0.00215 0.00000 0.00020 0.00002 0.00023 -0.00192 D108 3.14124 0.00000 0.00017 0.00000 0.00017 3.14141 D109 -0.00166 0.00000 0.00014 0.00002 0.00016 -0.00150 D110 -3.14080 -0.00000 -0.00002 -0.00001 -0.00003 -3.14083 D111 3.13512 0.00000 0.00053 0.00001 0.00055 3.13566 D112 -0.00402 0.00000 0.00037 -0.00002 0.00035 -0.00367 D113 0.00027 -0.00000 -0.00000 -0.00003 -0.00003 0.00024 D114 -3.14037 -0.00000 -0.00008 -0.00001 -0.00009 -3.14046 D115 3.14004 -0.00000 0.00003 -0.00000 0.00002 3.14007 D116 -0.00059 0.00000 -0.00005 0.00002 -0.00004 -0.00063 D117 -0.00027 -0.00000 0.00006 -0.00002 0.00004 -0.00024 D118 -3.14112 -0.00000 -0.00002 -0.00003 -0.00006 -3.14118 D119 3.13887 0.00000 0.00022 0.00001 0.00023 3.13910 D120 -0.00198 0.00000 0.00014 -0.00000 0.00014 -0.00184 D121 0.00097 -0.00000 -0.00013 0.00003 -0.00010 0.00086 D122 -3.14137 0.00000 -0.00005 0.00004 -0.00001 -3.14138 D123 -3.14158 -0.00000 -0.00005 0.00001 -0.00004 3.14156 D124 -0.00073 0.00000 0.00003 0.00002 0.00005 -0.00068 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.018919 0.000006 NO RMS Displacement 0.002859 0.000004 NO Predicted change in Energy=-1.503933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.777742 2.574037 2 9 0 -3.578555 -1.136789 1.743810 3 9 0 -7.049039 -1.130317 -1.421229 4 8 0 -0.882060 0.271983 -1.280369 5 7 0 -2.122149 2.065054 0.709270 6 7 0 1.551181 -1.020914 0.241447 7 7 0 -1.799689 2.769543 -0.411761 8 7 0 -3.444449 3.821380 0.731613 9 7 0 8.666252 1.000830 -1.656618 10 6 0 -1.573547 -0.218103 -0.146241 11 6 0 -0.893496 -1.575759 0.261548 12 6 0 -1.443202 0.810464 1.013327 13 6 0 -3.058350 -0.467896 -0.481516 14 6 0 -0.818219 -2.548746 -0.929577 15 6 0 0.479577 -1.401112 0.871607 16 6 0 -3.987811 -0.910287 0.465108 17 6 0 -3.547057 -0.262618 -1.777982 18 6 0 2.665838 -0.992094 1.063310 19 6 0 -5.327216 -1.140406 0.184217 20 6 0 -4.883818 -0.479519 -2.112332 21 6 0 -3.102826 2.708837 1.371414 22 6 0 2.426177 -1.371656 2.362857 23 6 0 -5.751738 -0.914991 -1.119573 24 6 0 3.960710 -0.571460 0.497819 25 6 0 -2.623872 3.807782 -0.351769 26 6 0 5.143082 -0.590587 1.260847 27 6 0 4.029332 -0.136886 -0.838332 28 6 0 6.352752 -0.187709 0.713267 29 6 0 5.234185 0.267924 -1.397448 30 6 0 6.407385 0.245943 -0.623836 31 6 0 7.652937 0.662056 -1.193431 32 1 0 -1.533320 -2.015978 1.030626 33 1 0 -0.384759 1.024753 1.173952 34 1 0 -1.874588 0.423485 1.935343 35 1 0 -0.169472 -2.148445 -1.709689 36 1 0 -1.811348 -2.720896 -1.351314 37 1 0 -0.414894 -3.509819 -0.599672 38 1 0 -1.072879 1.229084 -1.349541 39 1 0 -2.850087 0.069353 -2.537616 40 1 0 -6.007760 -1.481440 0.954569 41 1 0 -5.249273 -0.317105 -3.119675 42 1 0 -3.523956 2.341327 2.296341 43 1 0 3.115588 -1.432459 3.191767 44 1 0 -2.625225 4.575720 -1.112840 45 1 0 5.125039 -0.926362 2.291707 46 1 0 3.122561 -0.120191 -1.430499 47 1 0 7.256325 -0.208176 1.312374 48 1 0 5.273130 0.601756 -2.428537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467618 0.000000 3 F 8.799318 4.696996 0.000000 4 O 4.665618 4.289683 6.325972 0.000000 5 N 5.155137 3.666496 6.246893 2.951539 0.000000 6 N 2.575482 5.346468 8.760151 3.147724 4.820312 7 N 6.013843 4.803152 6.616918 2.798987 1.362715 8 N 7.242749 5.062210 6.492080 4.817897 2.198558 9 N 9.384101 12.886723 15.860882 9.583478 11.095927 10 C 3.911194 2.904537 5.695502 1.415833 2.499134 11 C 2.852429 3.098280 6.396943 2.406614 3.868535 12 C 3.742625 2.980794 6.412418 2.421958 1.458566 13 C 5.065963 2.381198 4.153006 2.433480 2.951318 14 C 3.920945 4.093907 6.409117 2.843175 5.066873 15 C 1.766672 4.159212 7.874674 3.047015 4.337008 16 C 5.270831 1.361570 3.602471 3.753683 3.520365 17 C 6.310515 3.628799 3.625472 2.763264 3.692539 18 C 2.552601 6.283029 10.028503 4.436023 5.691776 19 C 6.574403 2.343108 2.354195 4.888688 4.563235 20 C 7.453021 4.123778 2.364179 4.155838 4.697138 21 C 6.043970 3.892793 6.173375 4.231077 1.347078 22 C 1.723855 6.041125 10.205747 5.188360 5.935705 23 C 7.539531 3.601510 1.349204 5.014831 5.039767 24 C 3.997935 7.662415 11.189711 5.227405 6.633030 25 C 7.158033 5.454507 6.716448 4.049454 2.101102 26 C 4.723180 8.752060 12.495306 6.595767 7.755015 27 C 4.999777 8.096123 11.138087 4.948166 6.714487 28 C 6.101033 10.029638 13.603403 7.518537 8.769202 29 C 6.319669 9.460713 12.362574 6.117366 7.860253 30 C 6.794648 10.355515 13.550102 7.318997 8.822657 31 C 8.221991 11.747750 14.812582 8.544348 10.056887 32 H 2.778033 2.337647 6.100750 3.316565 4.135797 33 H 3.336812 3.898376 7.469399 2.614892 2.077663 34 H 3.495214 2.318328 6.360489 3.368808 2.063805 35 H 4.399941 4.957010 6.960477 2.559409 5.236209 36 H 4.788670 3.900283 5.474325 3.134634 5.219954 37 H 3.802997 4.596948 7.095693 3.870868 5.975555 38 H 5.273549 4.630830 6.425450 0.978386 2.457339 39 H 6.527160 4.507332 4.507408 2.344112 3.880075 40 H 6.969211 2.577348 2.617626 5.860226 5.266476 41 H 8.409141 5.207366 2.604840 4.775209 5.487659 42 H 5.952488 3.522153 6.188607 4.904554 2.135459 43 H 2.455574 6.855330 11.166497 6.235889 6.769732 44 H 8.089977 6.457711 7.226623 4.646379 3.142707 45 H 4.452133 8.723360 12.729323 7.090909 7.998400 46 H 4.934132 7.484294 10.221638 4.026577 6.071316 47 H 6.797281 10.883156 14.593367 8.554892 9.668871 48 H 7.142704 9.938980 12.484013 6.270040 8.165611 6 7 8 9 10 6 N 0.000000 7 N 5.101232 0.000000 8 N 6.974554 2.262499 0.000000 9 N 7.636382 10.687092 12.662079 0.000000 10 C 3.249420 3.007934 4.537436 10.422117 0.000000 11 C 2.506931 4.489563 5.988108 10.084986 1.572257 12 C 3.593894 2.448662 3.626288 10.457815 1.555487 13 C 4.698541 3.474205 4.474220 11.874524 1.542546 14 C 3.052806 5.432827 7.087676 10.152993 2.572165 15 C 1.299995 4.923053 6.533912 8.898477 2.578923 16 C 5.544610 4.370117 4.770214 12.972255 2.584867 17 C 5.535805 3.756841 4.794543 12.279086 2.561114 18 C 1.385189 6.022182 7.785574 6.882930 4.475987 19 C 6.879673 5.299654 5.335145 14.275529 3.879418 20 C 6.873325 4.791680 5.353274 13.638310 3.858983 21 C 6.070227 2.209426 1.328083 12.271816 3.634412 22 C 2.321426 6.534981 8.005800 7.792522 4.860458 23 C 7.429416 5.449356 5.584236 14.554629 4.346298 24 C 2.464460 6.720999 8.613250 5.408865 5.582801 25 C 6.410872 1.326958 1.359135 11.706772 4.165714 26 C 3.758472 7.892412 9.669087 4.843236 6.872536 27 C 2.844057 6.527387 8.601744 4.844070 5.646046 28 C 4.896113 8.744903 10.585758 3.518702 7.972822 29 C 4.232209 7.530276 9.616581 3.519007 6.938800 30 C 5.092775 8.588923 10.567858 2.595954 8.008664 31 C 6.490199 9.716205 11.697825 1.164525 9.327341 32 H 3.335732 5.005262 6.149519 10.970583 2.149184 33 H 2.966847 2.749692 4.168752 9.483327 2.168136 34 H 4.085519 3.319411 3.931809 11.151001 2.198921 35 H 2.835297 5.341239 7.233551 9.380340 2.853422 36 H 4.090651 5.570261 7.057406 11.123154 2.787960 37 H 3.281400 6.432990 8.043445 10.194622 3.519016 38 H 3.805184 1.944402 4.083570 9.746644 1.947550 39 H 5.318179 3.593552 5.011869 11.587488 2.725960 40 H 7.606460 6.135599 5.894080 15.109818 4.740259 41 H 7.618311 5.362818 5.934380 14.054156 4.728855 42 H 6.425284 3.238870 2.155285 12.885030 4.039924 43 H 3.364688 7.402849 8.757241 7.761289 5.882596 44 H 7.113281 2.106014 2.154568 11.856348 5.002107 45 H 4.121282 8.301825 9.920235 5.643007 7.163537 46 H 2.464942 5.798011 7.958412 5.660418 4.869531 47 H 5.861407 9.687664 11.449068 3.502072 8.949541 48 H 4.859503 7.667558 9.815738 3.502627 7.263471 11 12 13 14 15 11 C 0.000000 12 C 2.561525 0.000000 13 C 2.542853 2.545087 0.000000 14 C 1.539854 3.930620 3.090127 0.000000 15 C 1.512614 2.933979 3.901124 2.499120 0.000000 16 C 3.171605 3.120347 1.398464 3.830928 4.512616 17 C 3.595193 3.656381 1.400642 3.659608 4.952805 18 C 3.694907 4.487307 5.952109 4.305045 2.232438 19 C 4.455715 4.424803 2.458297 4.853351 5.853147 20 C 4.770715 4.824069 2.447862 4.712717 6.206386 21 C 4.946787 2.546841 3.677902 6.177068 5.474952 22 C 3.934131 4.642734 6.243980 4.769881 2.452335 23 C 5.093783 5.107832 2.803809 5.200467 6.559756 24 C 4.962635 5.601582 7.087809 5.365191 3.598100 25 C 5.687958 3.498768 4.299654 6.633226 6.185517 26 C 6.197534 6.738201 8.385367 6.646010 4.749393 27 C 5.245410 5.854463 7.104374 5.415177 4.137985 28 C 7.391808 7.865321 9.490777 7.726335 5.999300 29 C 6.610590 7.119949 8.375351 6.692094 5.526353 30 C 7.576632 8.039322 9.493680 7.753265 6.331512 31 C 8.953563 9.361172 10.794225 9.063076 7.744555 32 H 1.093000 2.827932 2.647424 2.153511 2.110712 33 H 2.802490 1.091797 3.480900 4.169246 2.592934 34 H 2.785876 1.089018 2.834971 4.261202 3.162718 35 H 2.176685 4.218098 3.560657 1.090728 2.764573 36 H 2.180623 4.265860 2.718009 1.092613 3.454207 37 H 2.170565 4.724832 4.031764 1.093239 2.722387 38 H 3.239588 2.428070 2.752327 3.809622 3.776446 39 H 3.790773 3.890728 2.135311 3.683574 4.987156 40 H 5.161868 5.107981 3.433458 5.623210 6.488366 41 H 5.655942 5.730558 3.432603 5.423190 7.065771 42 H 5.138411 2.884303 3.978066 6.452935 5.662508 43 H 4.967843 5.528007 7.248510 5.805722 3.511791 44 H 6.536705 4.482735 5.101394 7.352337 7.021420 45 H 6.384827 6.913219 8.652676 6.952058 4.880818 46 H 4.594606 5.261615 6.262997 4.656022 3.731730 47 H 8.330311 8.764064 10.472727 8.700739 6.895047 48 H 7.071449 7.549774 8.622564 7.019762 6.154719 16 17 18 19 20 16 C 0.000000 17 C 2.375961 0.000000 18 C 6.680986 6.870600 0.000000 19 C 1.387754 2.791004 8.042619 0.000000 20 C 2.762532 1.394907 8.206384 2.430537 0.000000 21 C 3.834404 4.352653 6.860707 4.601524 5.047181 22 C 6.704741 7.352281 1.374892 8.056988 8.617381 23 C 2.371218 2.391591 8.696350 1.389568 1.388701 24 C 7.955806 7.851192 1.474248 9.310619 9.222094 25 C 4.978734 4.410727 7.281640 5.663913 5.156345 26 C 9.171075 9.211980 2.517334 10.539857 10.579669 27 C 8.159147 7.635472 2.491333 9.465604 9.010256 28 C 10.368748 10.208729 3.789842 11.730694 11.590067 29 C 9.481692 8.805481 3.773510 10.771641 10.170728 30 C 10.515834 10.034022 4.287000 11.843808 11.411975 31 C 11.862968 11.253292 5.718413 13.176918 12.622115 32 H 2.750798 3.875266 4.322306 3.984556 4.844041 33 H 4.150762 4.513465 3.658695 5.485925 5.770964 34 H 2.899354 4.129973 4.835263 4.175265 5.123920 35 H 4.565358 3.868991 4.131060 5.586175 5.017220 36 H 3.363731 3.039385 5.372556 4.149354 3.878529 37 H 4.545003 4.662957 4.312234 5.509946 5.607329 38 H 4.045576 2.920667 4.973277 5.105515 4.245519 39 H 3.357150 1.083058 6.672238 3.874024 2.148997 40 H 2.155455 3.873941 8.688072 1.082999 3.416573 41 H 3.846273 2.168097 8.977859 3.405819 1.083825 42 H 3.760528 4.835408 7.137619 4.453681 5.407661 43 H 7.626638 8.393913 2.219578 8.967251 9.645312 44 H 5.868801 4.970081 7.983203 6.454239 5.626337 45 H 9.294124 9.602508 2.749718 10.664753 10.944059 46 H 7.401010 6.680182 2.681025 8.662960 8.043389 47 H 11.297849 11.236829 4.663596 12.668358 12.616866 48 H 9.819596 8.886285 4.640185 11.055720 10.219233 21 22 23 24 25 21 C 0.000000 22 C 6.942857 0.000000 23 C 5.133604 8.900233 0.000000 24 C 7.836903 2.544302 9.852188 0.000000 25 C 2.099151 7.726498 5.716437 7.953381 0.000000 26 C 8.882197 3.034151 11.156556 1.407331 9.070378 27 C 7.990544 3.787133 9.816001 1.406721 7.749986 28 C 9.911160 4.420505 12.264049 2.432190 9.883219 29 C 9.117587 4.971219 11.052918 2.432764 8.681768 30 C 10.024519 5.233257 12.224475 2.812912 9.712071 31 C 11.245185 6.640948 13.497327 4.244340 10.780389 32 H 4.990327 4.227009 4.861129 5.705688 6.084119 33 H 3.203595 3.880416 6.150392 4.678477 3.884161 34 H 2.655074 4.679945 5.114325 6.091559 4.152803 35 H 6.456854 4.891465 5.747290 4.941496 6.583667 36 H 6.209925 5.794146 4.340699 6.430864 6.654541 37 H 7.055625 4.628176 5.956956 5.383712 7.647766 38 H 3.703235 5.726180 5.151860 5.656122 3.170301 39 H 4.723480 7.343712 3.376293 7.484080 4.336467 40 H 5.115743 8.551411 2.165289 10.020334 6.413508 41 H 5.825242 9.491194 2.147172 9.898219 5.618605 42 H 1.080696 7.013897 5.218725 8.230385 3.158026 43 H 7.689778 1.079850 9.873444 2.951764 8.541555 44 H 3.144021 8.542155 6.318468 8.512474 1.081184 45 H 9.042089 2.736275 11.399176 2.167868 9.457574 46 H 7.389828 4.054709 8.915243 2.150476 7.043729 47 H 10.762177 5.078142 13.252307 3.414169 10.794238 48 H 9.435891 5.912440 11.205428 3.415031 8.772354 26 27 28 29 30 26 C 0.000000 27 C 2.419263 0.000000 28 C 1.387608 2.794337 0.000000 29 C 2.794972 1.388579 2.431853 0.000000 30 C 2.418733 2.418202 1.406727 1.405474 0.000000 31 C 3.727192 3.727588 2.459284 2.459131 1.431429 32 H 6.830746 6.161744 8.101445 7.543929 8.420708 33 H 5.759679 4.988275 6.861220 6.225545 7.069073 34 H 7.122569 6.547027 8.340033 7.852792 8.670178 35 H 6.282853 4.736623 7.228735 5.927549 7.082882 36 H 7.728240 6.407324 8.793864 7.653411 8.768063 37 H 6.547866 5.584334 7.652533 6.842506 7.787800 38 H 6.983087 5.306578 7.835973 6.380061 7.579417 39 H 8.874378 7.089183 9.763532 8.166692 9.454868 40 H 11.190564 10.284238 12.430375 11.617813 12.633727 41 H 11.281170 9.556648 12.219458 10.640075 11.934149 42 H 9.207927 8.545167 10.317534 9.728726 10.561705 43 H 2.923686 4.330720 4.262816 5.332977 5.311477 44 H 9.626615 8.158869 10.326132 8.967075 10.028666 45 H 1.084317 3.408957 2.131751 3.879187 3.393980 46 H 3.398106 1.083132 3.877425 2.147250 3.402180 47 H 2.148182 3.878672 1.084340 3.414507 2.162367 48 H 3.879452 2.149738 3.414640 1.084484 2.161038 31 32 33 34 35 31 C 0.000000 32 H 9.823727 0.000000 33 H 8.386930 3.253579 0.000000 34 H 10.030945 2.624111 1.777872 0.000000 35 H 8.327996 3.063814 4.293125 4.775825 0.000000 36 H 10.051963 2.499570 4.737299 4.548983 1.775356 37 H 9.102032 2.477965 4.869188 4.901825 1.773615 38 H 8.745613 4.050633 2.623600 3.475944 3.514763 39 H 10.605265 4.337607 4.557012 4.591771 3.576282 40 H 13.993682 4.506898 6.160136 4.655510 6.452037 41 H 13.081903 5.824043 6.625655 6.122922 5.580882 42 H 11.828838 4.954874 3.584367 2.555162 6.889042 43 H 6.648646 5.159784 4.728836 5.470373 5.943781 44 H 10.998358 7.016921 4.781054 5.205375 7.183408 45 H 4.589066 6.863769 5.950974 7.137496 6.748074 46 H 4.603523 5.597175 4.516121 6.049460 3.876757 47 H 2.682100 8.978050 7.741152 9.173911 8.248634 48 H 2.681903 8.071313 6.720755 8.376460 6.140217 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018417 4.842773 0.000000 39 H 3.204962 4.743023 2.432070 0.000000 40 H 4.946032 6.148995 6.083496 4.956936 0.000000 41 H 4.552432 6.317836 4.792321 2.498847 4.304700 42 H 6.470279 7.231118 4.531812 5.383596 4.752177 43 H 6.824540 5.581644 6.726852 8.406577 9.393771 44 H 7.345738 8.397907 3.696725 4.731584 7.239123 45 H 8.037749 6.762040 7.504586 9.376376 11.226543 46 H 5.577937 4.969250 4.407812 6.077348 9.534375 47 H 9.779145 8.567635 8.861554 10.818456 13.329860 48 H 7.898749 7.252821 6.467580 8.141376 11.960083 41 42 43 44 45 41 H 0.000000 42 H 6.275126 0.000000 43 H 10.537989 7.689394 0.000000 44 H 5.903621 4.174056 9.358674 0.000000 45 H 11.716680 9.245698 2.259234 10.096060 0.000000 46 H 8.542815 8.007783 4.804939 7.428965 4.302865 47 H 13.268191 11.121268 4.709213 11.243325 2.453011 48 H 10.585033 10.136039 6.354592 8.939097 4.963645 46 47 48 46 H 0.000000 47 H 4.961764 0.000000 48 H 2.478353 4.310854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689143 0.0620935 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2186713973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000067 -0.000166 -0.000000 Rot= 1.000000 -0.000099 -0.000011 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3217 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2250 2058. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44368970 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024851 0.000010346 -0.000083934 2 9 -0.000002182 0.000004023 -0.000009797 3 9 -0.000031222 -0.000003836 -0.000003297 4 8 0.000008899 0.000016290 -0.000024495 5 7 -0.000005305 0.000038518 0.000114274 6 7 0.000025308 0.000001161 0.000035447 7 7 0.000013514 0.000027736 -0.000053952 8 7 0.000051487 -0.000050900 -0.000038856 9 7 -0.000060461 -0.000016231 0.000028497 10 6 -0.000042594 -0.000063207 0.000081359 11 6 -0.000002921 0.000046656 -0.000042927 12 6 -0.000006745 -0.000014462 -0.000049408 13 6 0.000005291 0.000030180 -0.000122682 14 6 0.000002553 -0.000015070 -0.000025783 15 6 0.000008733 -0.000028827 0.000095143 16 6 -0.000007288 -0.000022356 0.000076134 17 6 0.000023809 0.000009860 0.000029161 18 6 -0.000034049 0.000001241 -0.000023283 19 6 -0.000023398 0.000000838 -0.000015533 20 6 -0.000055287 -0.000015597 0.000017505 21 6 -0.000002837 -0.000054130 -0.000010788 22 6 0.000023316 -0.000009835 0.000025137 23 6 0.000076920 0.000017336 -0.000009933 24 6 0.000026083 -0.000004333 -0.000005777 25 6 -0.000030220 0.000031025 0.000018211 26 6 0.000019928 0.000020678 -0.000034716 27 6 -0.000009867 0.000003804 -0.000019908 28 6 -0.000065692 -0.000014418 -0.000004280 29 6 0.000012497 -0.000010961 0.000049761 30 6 -0.000003864 0.000004290 -0.000009317 31 6 0.000080243 0.000030450 -0.000042600 32 1 0.000014612 -0.000019476 0.000016994 33 1 0.000000813 0.000008516 -0.000008077 34 1 -0.000014925 -0.000004862 0.000006592 35 1 -0.000005748 0.000006883 0.000014117 36 1 -0.000003386 -0.000000373 -0.000007974 37 1 -0.000001558 -0.000003698 -0.000008017 38 1 0.000007748 0.000020526 0.000001294 39 1 0.000013606 0.000004031 0.000009062 40 1 0.000003193 -0.000004163 0.000001318 41 1 0.000000140 0.000004174 0.000003171 42 1 -0.000002957 0.000009090 0.000022876 43 1 0.000016739 0.000000733 -0.000007995 44 1 -0.000001677 0.000007208 0.000002656 45 1 -0.000007499 -0.000008959 0.000021974 46 1 0.000000022 0.000002083 0.000000655 47 1 0.000012176 0.000000489 0.000004183 48 1 -0.000001100 0.000007525 -0.000012191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122682 RMS 0.000031059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077476 RMS 0.000014842 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.88D-07 DEPred=-1.50D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.11D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00244 0.00342 0.00370 0.00640 Eigenvalues --- 0.00717 0.00956 0.01182 0.01456 0.01562 Eigenvalues --- 0.01626 0.01735 0.01757 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02369 0.02431 0.02444 0.02880 0.03389 Eigenvalues --- 0.03759 0.04468 0.04818 0.05139 0.05259 Eigenvalues --- 0.05511 0.05610 0.05631 0.05846 0.06156 Eigenvalues --- 0.06908 0.07803 0.08332 0.09376 0.12854 Eigenvalues --- 0.14818 0.15968 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16027 0.16100 0.16136 0.16357 0.17130 Eigenvalues --- 0.17711 0.18912 0.19394 0.21926 0.22284 Eigenvalues --- 0.22594 0.23339 0.23498 0.23730 0.24180 Eigenvalues --- 0.24358 0.24655 0.24954 0.24983 0.25002 Eigenvalues --- 0.25192 0.25369 0.25669 0.25710 0.26362 Eigenvalues --- 0.26932 0.27137 0.27955 0.28526 0.30166 Eigenvalues --- 0.30793 0.32261 0.33340 0.33749 0.34425 Eigenvalues --- 0.34523 0.34625 0.34668 0.34870 0.35153 Eigenvalues --- 0.35288 0.35435 0.35445 0.35531 0.35605 Eigenvalues --- 0.35629 0.35671 0.35841 0.35956 0.36039 Eigenvalues --- 0.37064 0.40032 0.40898 0.41149 0.41816 Eigenvalues --- 0.42417 0.43050 0.43482 0.44965 0.45554 Eigenvalues --- 0.46134 0.46447 0.46932 0.47045 0.47053 Eigenvalues --- 0.47638 0.47889 0.48810 0.49297 0.51149 Eigenvalues --- 0.52261 0.53682 0.54620 0.58523 0.61527 Eigenvalues --- 0.64153 0.72866 1.30985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.01569637D-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: 2.04479 -0.80954 -0.15730 -0.23423 0.07090 RFO-DIIS coefs: 0.08538 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00359426 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00001017 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 3.33853 -0.00006 0.00019 -0.00013 0.00006 3.33859 R2 3.25761 0.00003 -0.00010 0.00005 -0.00005 3.25756 R3 2.57299 -0.00001 0.00001 -0.00001 -0.00000 2.57299 R4 2.54963 0.00003 0.00004 0.00001 0.00005 2.54968 R5 2.67554 0.00004 -0.00006 0.00006 -0.00000 2.67553 R6 1.84888 0.00002 -0.00002 0.00001 -0.00001 1.84887 R7 2.57516 0.00008 -0.00004 0.00007 0.00003 2.57519 R8 2.75629 -0.00000 0.00001 -0.00001 -0.00001 2.75628 R9 2.54561 -0.00005 -0.00002 -0.00002 -0.00004 2.54557 R10 2.45663 -0.00000 -0.00005 0.00001 -0.00004 2.45659 R11 2.61763 -0.00004 0.00013 -0.00007 0.00005 2.61768 R12 2.50759 -0.00000 -0.00004 0.00003 -0.00001 2.50758 R13 2.50971 -0.00001 0.00004 -0.00001 0.00003 2.50974 R14 2.56839 -0.00004 0.00007 -0.00006 0.00002 2.56841 R15 2.20063 -0.00007 0.00001 -0.00002 -0.00001 2.20063 R16 2.97113 0.00001 -0.00004 0.00002 -0.00002 2.97111 R17 2.93944 -0.00002 0.00003 -0.00004 -0.00001 2.93944 R18 2.91499 -0.00000 -0.00005 -0.00001 -0.00006 2.91493 R19 2.90990 0.00002 -0.00003 0.00003 -0.00001 2.90989 R20 2.85843 0.00003 -0.00005 0.00005 0.00000 2.85843 R21 2.06547 0.00001 0.00000 0.00001 0.00001 2.06548 R22 2.06320 0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05795 0.00001 0.00000 0.00001 0.00001 2.05796 R24 2.64271 0.00005 -0.00011 0.00008 -0.00003 2.64269 R25 2.64683 -0.00004 0.00007 -0.00006 0.00001 2.64684 R26 2.06118 -0.00001 0.00002 -0.00002 0.00001 2.06119 R27 2.06474 0.00001 0.00001 -0.00000 0.00001 2.06475 R28 2.06592 0.00000 0.00001 -0.00000 0.00001 2.06593 R29 2.62247 0.00000 0.00007 -0.00002 0.00005 2.62252 R30 2.63599 0.00003 -0.00004 0.00003 -0.00001 2.63598 R31 2.04668 0.00000 -0.00000 0.00001 0.00000 2.04669 R32 2.59817 0.00000 -0.00002 0.00002 0.00000 2.59817 R33 2.78592 0.00001 -0.00005 0.00002 -0.00002 2.78590 R34 2.62590 -0.00001 -0.00007 0.00002 -0.00005 2.62585 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62426 -0.00003 0.00006 -0.00004 0.00002 2.62428 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04813 R38 2.04222 0.00001 -0.00000 0.00001 0.00000 2.04222 R39 2.04062 0.00001 -0.00001 0.00000 -0.00001 2.04061 R40 2.65947 -0.00002 0.00002 -0.00001 0.00002 2.65949 R41 2.65832 0.00000 -0.00002 0.00001 -0.00001 2.65830 R42 2.04314 0.00001 -0.00000 0.00001 0.00000 2.04315 R43 2.62220 -0.00003 0.00003 -0.00003 -0.00000 2.62219 R44 2.04906 0.00003 -0.00001 0.00002 0.00001 2.04907 R45 2.62403 -0.00000 0.00002 -0.00001 0.00001 2.62404 R46 2.04682 -0.00000 0.00000 -0.00001 -0.00000 2.04682 R47 2.65833 0.00000 -0.00003 0.00001 -0.00002 2.65831 R48 2.04911 0.00001 -0.00002 0.00002 -0.00000 2.04911 R49 2.65596 -0.00002 0.00000 -0.00001 -0.00001 2.65595 R50 2.04938 0.00001 -0.00002 0.00002 -0.00000 2.04937 R51 2.70501 0.00003 -0.00000 0.00001 0.00001 2.70502 A1 1.55785 0.00002 -0.00003 0.00002 -0.00001 1.55784 A2 1.87548 0.00001 0.00008 0.00001 0.00009 1.87558 A3 2.10136 -0.00000 -0.00013 0.00003 -0.00010 2.10126 A4 1.90664 0.00001 0.00002 -0.00003 -0.00001 1.90663 A5 2.27508 -0.00000 0.00010 -0.00000 0.00010 2.27517 A6 1.96254 0.00002 0.00003 -0.00000 0.00003 1.96257 A7 1.79295 -0.00001 0.00001 0.00001 0.00002 1.79297 A8 1.79294 0.00006 -0.00004 0.00005 0.00001 1.79295 A9 1.87069 -0.00000 0.00005 -0.00001 0.00004 1.87073 A10 1.90427 -0.00001 0.00006 -0.00007 -0.00001 1.90426 A11 1.93057 0.00000 0.00001 -0.00010 -0.00009 1.93047 A12 1.91920 0.00002 -0.00007 0.00011 0.00005 1.91925 A13 1.91015 0.00001 -0.00003 0.00008 0.00005 1.91021 A14 1.92812 -0.00001 -0.00002 -0.00001 -0.00003 1.92809 A15 1.94566 -0.00002 0.00003 -0.00005 -0.00002 1.94563 A16 1.97963 0.00001 0.00002 0.00006 0.00008 1.97970 A17 1.85156 0.00001 -0.00003 0.00007 0.00004 1.85160 A18 1.91830 0.00001 0.00002 -0.00002 0.00000 1.91831 A19 1.89485 0.00000 -0.00007 0.00002 -0.00005 1.89480 A20 1.86931 -0.00002 0.00002 -0.00007 -0.00005 1.86926 A21 1.95451 0.00000 0.00002 -0.00006 -0.00004 1.95447 A22 1.88927 -0.00001 -0.00008 -0.00002 -0.00010 1.88917 A23 1.87314 -0.00000 0.00006 0.00002 0.00008 1.87321 A24 1.89726 0.00000 0.00000 -0.00000 -0.00000 1.89726 A25 1.94226 -0.00000 0.00004 0.00001 0.00004 1.94231 A26 1.90626 0.00001 -0.00005 0.00006 0.00002 1.90628 A27 2.14582 -0.00004 0.00005 -0.00005 0.00000 2.14582 A28 2.10983 0.00002 -0.00002 0.00000 -0.00001 2.10982 A29 2.02753 0.00002 -0.00004 0.00005 0.00001 2.02754 A30 1.92882 -0.00002 0.00010 -0.00007 0.00002 1.92885 A31 1.93232 0.00001 0.00002 -0.00001 0.00000 1.93232 A32 1.91781 0.00001 0.00001 0.00002 0.00003 1.91784 A33 1.89904 0.00000 -0.00005 0.00002 -0.00003 1.89901 A34 1.89551 0.00000 -0.00006 0.00004 -0.00003 1.89548 A35 1.88947 -0.00000 -0.00001 0.00001 -0.00000 1.88946 A36 1.97867 -0.00001 -0.00003 0.00002 -0.00001 1.97866 A37 2.10630 0.00003 -0.00019 0.00006 -0.00013 2.10618 A38 2.19757 -0.00002 0.00023 -0.00009 0.00014 2.19771 A39 2.08123 0.00001 -0.00003 0.00004 0.00001 2.08124 A40 2.04048 0.00001 -0.00002 0.00001 -0.00001 2.04047 A41 2.16147 -0.00002 0.00005 -0.00005 0.00000 2.16147 A42 2.13347 -0.00001 0.00000 -0.00002 -0.00002 2.13345 A43 2.05963 -0.00001 0.00008 -0.00006 0.00002 2.05965 A44 2.09006 0.00002 -0.00008 0.00008 -0.00000 2.09006 A45 1.99851 -0.00000 -0.00007 0.00002 -0.00005 1.99846 A46 2.07732 0.00000 -0.00001 -0.00001 -0.00002 2.07729 A47 2.20735 0.00000 0.00009 -0.00001 0.00008 2.20743 A48 2.04640 -0.00001 -0.00001 -0.00001 -0.00002 2.04638 A49 2.11150 -0.00000 -0.00007 0.00001 -0.00005 2.11144 A50 2.12529 0.00001 0.00008 -0.00000 0.00008 2.12536 A51 2.06729 -0.00000 0.00001 -0.00001 -0.00000 2.06728 A52 2.12071 0.00000 -0.00003 0.00002 -0.00002 2.12069 A53 2.09519 0.00000 0.00002 -0.00001 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-3.03940 D42 -3.08865 -0.00001 -0.00046 0.00016 -0.00030 -3.08896 D43 1.10798 -0.00000 -0.00038 0.00022 -0.00016 1.10782 D44 -0.99208 -0.00001 -0.00035 0.00014 -0.00020 -0.99229 D45 -0.97842 0.00001 -0.00056 0.00033 -0.00023 -0.97866 D46 -3.06497 0.00001 -0.00047 0.00039 -0.00009 -3.06506 D47 1.11815 0.00000 -0.00044 0.00031 -0.00013 1.11802 D48 -3.10247 0.00001 -0.00056 0.00027 -0.00029 -3.10276 D49 0.04375 0.00001 -0.00055 0.00020 -0.00034 0.04340 D50 1.12347 0.00001 -0.00061 0.00030 -0.00032 1.12315 D51 -2.01350 0.00000 -0.00060 0.00022 -0.00037 -2.01387 D52 -0.99214 -0.00001 -0.00050 0.00011 -0.00039 -0.99253 D53 2.15407 -0.00002 -0.00048 0.00004 -0.00044 2.15363 D54 1.12797 0.00000 -0.00016 0.00020 0.00004 1.12801 D55 -0.97740 0.00000 -0.00017 0.00023 0.00006 -0.97734 D56 -3.06366 0.00000 -0.00017 0.00022 0.00004 -3.06362 D57 -1.08243 -0.00001 -0.00023 0.00018 -0.00005 -1.08247 D58 3.09538 -0.00000 -0.00023 0.00020 -0.00003 3.09536 D59 1.00912 -0.00001 -0.00024 0.00019 -0.00005 1.00908 D60 -3.12182 0.00001 -0.00022 0.00027 0.00004 -3.12177 D61 1.05600 0.00001 -0.00023 0.00029 0.00006 1.05606 D62 -1.03026 0.00001 -0.00023 0.00028 0.00004 -1.03022 D63 1.96194 0.00001 0.00055 -0.00008 0.00048 1.96241 D64 -1.22071 0.00001 0.00065 -0.00027 0.00037 -1.22034 D65 -2.13010 -0.00000 0.00062 -0.00011 0.00051 -2.12959 D66 0.97043 -0.00000 0.00072 -0.00031 0.00041 0.97084 D67 -0.07480 -0.00001 0.00057 -0.00015 0.00042 -0.07438 D68 3.02574 -0.00001 0.00066 -0.00034 0.00032 3.02606 D69 -0.00156 0.00000 0.00000 -0.00002 -0.00002 -0.00159 D70 3.14114 -0.00000 -0.00000 -0.00002 -0.00002 3.14112 D71 3.13561 0.00000 -0.00002 0.00005 0.00003 3.13564 D72 -0.00487 0.00000 -0.00002 0.00005 0.00003 -0.00484 D73 -3.14151 0.00000 -0.00000 0.00003 0.00003 -3.14147 D74 0.00750 0.00000 -0.00004 0.00006 0.00003 0.00753 D75 0.00441 -0.00000 0.00002 -0.00003 -0.00002 0.00439 D76 -3.12977 -0.00000 -0.00002 -0.00000 -0.00002 -3.12980 D77 -3.13859 -0.00000 0.00001 -0.00003 -0.00002 -3.13861 D78 0.00315 -0.00000 0.00003 -0.00004 -0.00001 0.00314 D79 0.00191 -0.00000 0.00001 -0.00003 -0.00002 0.00189 D80 -3.13954 -0.00000 0.00003 -0.00004 -0.00001 -3.13955 D81 -0.00112 0.00000 -0.00001 0.00000 -0.00000 -0.00112 D82 -3.14132 0.00000 0.00001 -0.00000 0.00001 -3.14132 D83 3.13293 0.00000 0.00003 -0.00003 0.00000 3.13294 D84 -0.00727 -0.00000 0.00004 -0.00003 0.00001 -0.00726 D85 -0.00013 0.00000 -0.00023 0.00007 -0.00016 -0.00029 D86 -3.13881 -0.00000 -0.00083 -0.00001 -0.00083 -3.13965 D87 3.13933 0.00000 0.00018 0.00011 0.00029 3.13962 D88 0.00064 0.00000 -0.00042 0.00003 -0.00038 0.00026 D89 -3.08019 -0.00001 -0.00642 -0.00004 -0.00646 -3.08665 D90 0.06188 -0.00001 -0.00641 -0.00006 -0.00647 0.05541 D91 0.06363 -0.00001 -0.00684 -0.00008 -0.00693 0.05670 D92 -3.07749 -0.00001 -0.00683 -0.00011 -0.00694 -3.08443 D93 -3.14136 0.00000 0.00001 -0.00000 0.00000 -3.14136 D94 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D95 0.00009 0.00000 -0.00002 0.00001 -0.00001 0.00008 D96 -3.13999 -0.00000 -0.00002 0.00001 -0.00001 -3.14000 D97 3.14100 -0.00000 -0.00001 0.00002 0.00001 3.14101 D98 -0.00212 0.00000 -0.00000 0.00002 0.00001 -0.00211 D99 -0.00196 -0.00000 -0.00002 0.00002 0.00000 -0.00196 D100 3.13810 0.00000 -0.00001 0.00002 0.00000 3.13811 D101 -3.13856 -0.00000 -0.00036 -0.00001 -0.00037 -3.13893 D102 0.00754 -0.00000 -0.00084 -0.00001 -0.00085 0.00668 D103 0.00256 -0.00000 -0.00037 0.00001 -0.00036 0.00220 D104 -3.13453 -0.00000 -0.00086 0.00001 -0.00084 -3.13537 D105 3.13921 0.00000 0.00028 0.00001 0.00029 3.13950 D106 -0.00064 -0.00000 0.00021 0.00000 0.00021 -0.00043 D107 -0.00192 0.00000 0.00029 -0.00001 0.00028 -0.00164 D108 3.14141 0.00000 0.00022 -0.00002 0.00020 -3.14157 D109 -0.00150 0.00000 0.00021 -0.00000 0.00020 -0.00129 D110 -3.14083 -0.00000 -0.00003 -0.00001 -0.00004 -3.14087 D111 3.13566 0.00000 0.00068 -0.00000 0.00068 3.13634 D112 -0.00367 0.00000 0.00044 -0.00001 0.00043 -0.00324 D113 0.00024 -0.00000 -0.00004 0.00001 -0.00004 0.00020 D114 -3.14046 -0.00000 -0.00012 0.00000 -0.00011 -3.14057 D115 3.14007 0.00000 0.00003 0.00001 0.00004 3.14010 D116 -0.00063 0.00000 -0.00005 0.00000 -0.00004 -0.00067 D117 -0.00024 0.00000 0.00005 -0.00000 0.00004 -0.00019 D118 -3.14118 -0.00000 -0.00008 0.00001 -0.00007 -3.14125 D119 3.13910 0.00000 0.00029 0.00000 0.00029 3.13939 D120 -0.00184 0.00000 0.00016 0.00001 0.00018 -0.00167 D121 0.00086 -0.00000 -0.00013 -0.00000 -0.00013 0.00074 D122 -3.14138 0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D123 3.14156 -0.00000 -0.00006 0.00001 -0.00005 3.14151 D124 -0.00068 0.00000 0.00007 -0.00000 0.00006 -0.00062 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.023612 0.000006 NO RMS Displacement 0.003594 0.000004 NO Predicted change in Energy=-1.492755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764420 -1.780107 2.572851 2 9 0 -3.578299 -1.138439 1.743406 3 9 0 -7.049258 -1.129050 -1.421134 4 8 0 -0.882333 0.272798 -1.280040 5 7 0 -2.121840 2.064834 0.710492 6 7 0 1.551186 -1.020836 0.240979 7 7 0 -1.798609 2.770007 -0.409906 8 7 0 -3.444818 3.820653 0.732449 9 7 0 8.666426 1.000671 -1.656692 10 6 0 -1.573617 -0.217970 -0.146085 11 6 0 -0.893525 -1.575853 0.260832 12 6 0 -1.443172 0.809971 1.014023 13 6 0 -3.058431 -0.467490 -0.481369 14 6 0 -0.818500 -2.548164 -0.930856 15 6 0 0.479645 -1.401684 0.870809 16 6 0 -3.987738 -0.910759 0.464973 17 6 0 -3.547326 -0.260980 -1.777575 18 6 0 2.665892 -0.992605 1.062843 19 6 0 -5.327206 -1.140638 0.184067 20 6 0 -4.884132 -0.477571 -2.111918 21 6 0 -3.103359 2.707914 1.372031 22 6 0 2.426312 -1.373624 2.361979 23 6 0 -5.751896 -0.913998 -1.119427 24 6 0 3.960717 -0.571542 0.497594 25 6 0 -2.623170 3.807952 -0.350142 26 6 0 5.141801 -0.583920 1.262768 27 6 0 4.030678 -0.143421 -0.840562 28 6 0 6.351507 -0.181143 0.715199 29 6 0 5.235569 0.261316 -1.399659 30 6 0 6.407505 0.245830 -0.623984 31 6 0 7.653096 0.661891 -1.193547 32 1 0 -1.533225 -2.016541 1.029751 33 1 0 -0.384712 1.024065 1.174762 34 1 0 -1.874632 0.422605 1.935850 35 1 0 -0.169860 -2.147478 -1.710865 36 1 0 -1.811710 -2.720005 -1.352546 37 1 0 -0.415181 -3.509465 -0.601593 38 1 0 -1.072535 1.230086 -1.348262 39 1 0 -2.850479 0.071723 -2.537005 40 1 0 -6.007585 -1.482396 0.954241 41 1 0 -5.249728 -0.314205 -3.119052 42 1 0 -3.525197 2.339818 2.296404 43 1 0 3.115836 -1.435827 3.190684 44 1 0 -2.624093 4.576315 -1.110788 45 1 0 5.122731 -0.913867 2.295494 46 1 0 3.124909 -0.131731 -1.434379 47 1 0 7.254034 -0.196352 1.316036 48 1 0 5.275500 0.590026 -2.432353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467542 0.000000 3 F 8.799396 4.697016 0.000000 4 O 4.665939 4.289644 6.325824 0.000000 5 N 5.155818 3.667308 6.246933 2.951269 0.000000 6 N 2.575484 5.346282 8.760249 3.147856 4.820054 7 N 6.014108 4.804165 6.617745 2.798705 1.362732 8 N 7.243844 5.062850 6.490722 4.817023 2.198556 9 N 9.384213 12.886805 15.861082 9.583865 11.096067 10 C 3.911433 2.904512 5.695477 1.415832 2.499094 11 C 2.852356 3.097962 6.397006 2.406641 3.868534 12 C 3.743249 2.981119 6.412331 2.421945 1.458562 13 C 5.066105 2.381188 4.153013 2.433373 2.951339 14 C 3.920652 4.093348 6.409103 2.843208 5.066801 15 C 1.766706 4.159042 7.874751 3.047133 4.337070 16 C 5.270856 1.361569 3.602493 3.753587 3.520797 17 C 6.310714 3.628802 3.625483 2.763086 3.692140 18 C 2.552622 6.282862 10.028604 4.436243 5.691614 19 C 6.574430 2.343122 2.354202 4.888589 4.563611 20 C 7.453174 4.123769 2.364187 4.155655 4.696816 21 C 6.045165 3.893317 6.172048 4.230393 1.347057 22 C 1.723827 6.040968 10.205792 5.188655 5.936000 23 C 7.539592 3.601488 1.349231 5.014671 5.039777 24 C 3.997953 7.662257 11.189811 5.227621 6.632745 25 C 7.158636 5.455456 6.716493 4.048770 2.101127 26 C 4.723202 8.750923 12.494896 6.594697 7.751219 27 C 4.999857 8.097128 11.138830 4.950158 6.718307 28 C 6.101073 10.028692 13.603049 7.517678 8.765960 29 C 6.319764 9.461631 12.363275 6.119082 7.863644 30 C 6.794747 10.355531 13.550285 7.319350 8.822661 31 C 8.222102 11.747814 14.812782 8.544731 10.056988 32 H 2.777811 2.337241 6.100910 3.316604 4.135942 33 H 3.337445 3.898561 7.469321 2.614972 2.077586 34 H 3.496042 2.318701 6.360324 3.368834 2.063863 35 H 4.399780 4.956572 6.960407 2.559485 5.236103 36 H 4.788381 3.899629 5.474281 3.134624 5.219865 37 H 3.802530 4.596313 7.095702 3.870921 5.975539 38 H 5.273594 4.631110 6.425889 0.978382 2.456892 39 H 6.527434 4.507342 4.507413 2.343926 3.879387 40 H 6.969116 2.577308 2.617698 5.860113 5.266998 41 H 8.409317 5.207354 2.604843 4.775006 5.487159 42 H 5.954077 3.522343 6.186448 4.903902 2.135449 43 H 2.455484 6.855253 11.166562 6.236355 6.770468 44 H 8.090446 6.458742 7.227004 4.645711 3.142746 45 H 4.452209 8.721419 12.728588 7.088964 7.991790 46 H 4.934262 7.486306 10.222940 4.030565 6.078960 47 H 6.797275 10.881618 14.592676 8.553373 9.663678 48 H 7.142789 9.940539 12.485089 6.272748 8.171486 6 7 8 9 10 6 N 0.000000 7 N 5.100516 0.000000 8 N 6.974354 2.262484 0.000000 9 N 7.636380 10.686533 12.662643 0.000000 10 C 3.249431 3.008028 4.536925 10.422356 0.000000 11 C 2.507000 4.489495 5.987804 10.085040 1.572245 12 C 3.593832 2.448602 3.626304 10.458157 1.555483 13 C 4.698569 3.474715 4.473346 11.874728 1.542514 14 C 3.053087 5.432766 7.087028 10.153073 2.572134 15 C 1.299973 4.922771 6.534015 8.898480 2.578980 16 C 5.544544 4.371011 4.769965 12.972390 2.584827 17 C 5.535952 3.757048 4.792750 12.279337 2.561081 18 C 1.385218 6.021462 7.785717 6.882981 4.476048 19 C 6.879671 5.300655 5.334653 14.275691 3.879401 20 C 6.873469 4.792083 5.351335 13.638550 3.858938 21 C 6.070226 2.209418 1.328099 12.272558 3.633949 22 C 2.321410 6.534752 8.006625 7.792690 4.860592 23 C 7.429476 5.450118 5.582918 14.554814 4.346247 24 C 2.464459 6.720070 8.613273 5.408928 5.582847 25 C 6.410294 1.326953 1.359143 11.706532 4.165483 26 C 3.758652 7.887709 9.664964 4.843259 6.871363 27 C 2.843848 6.531012 8.606468 4.844086 5.647653 28 C 4.896228 8.740682 10.582185 3.518722 7.971873 29 C 4.232055 7.533446 9.621013 3.519018 6.940186 30 C 5.092784 8.588225 10.568233 2.595957 8.008859 31 C 6.490204 9.715605 11.698330 1.164522 9.327571 32 H 3.335742 5.005405 6.149423 10.970570 2.149204 33 H 2.966693 2.749289 4.169028 9.483711 2.168129 34 H 4.085625 3.319435 3.931970 11.151431 2.198954 35 H 2.835668 5.341065 7.232823 9.380497 2.853431 36 H 4.090912 5.570365 7.056518 11.123276 2.787905 37 H 3.281737 6.432914 8.042947 10.194614 3.519005 38 H 3.804766 1.943979 4.082661 9.746545 1.947608 39 H 5.318414 3.593288 5.009695 11.587795 2.725948 40 H 7.606365 6.136718 5.894006 15.109903 4.740207 41 H 7.618502 5.363027 5.932016 14.054421 4.728804 42 H 6.425607 3.238871 2.155293 12.886270 4.039393 43 H 3.364685 7.403044 8.758749 7.761612 5.882871 44 H 7.112547 2.106041 2.154562 11.855761 5.001932 45 H 4.121700 8.294279 9.912703 5.642960 7.161470 46 H 2.464537 5.806088 7.967295 5.660403 4.872709 47 H 5.861570 9.681349 11.443004 3.502117 8.947944 48 H 4.859228 7.673697 9.823282 3.502664 7.265692 11 12 13 14 15 11 C 0.000000 12 C 2.561555 0.000000 13 C 2.542863 2.545027 0.000000 14 C 1.539850 3.930628 3.090070 0.000000 15 C 1.512614 2.934135 3.901165 2.499119 0.000000 16 C 3.171463 3.120446 1.398449 3.830601 4.512562 17 C 3.595365 3.656147 1.400648 3.659868 4.952942 18 C 3.694977 4.487324 5.952161 4.305298 2.232465 19 C 4.455652 4.424864 2.458307 4.853104 5.853143 20 C 4.770860 4.823844 2.447851 4.712921 6.206508 21 C 4.946594 2.546876 3.676996 6.176587 5.475211 22 C 3.934086 4.643057 6.244046 4.769813 2.452323 23 C 5.093813 5.107717 2.803790 5.200428 6.559800 24 C 4.962697 5.601543 7.087851 5.365484 3.598095 25 C 5.687734 3.498747 4.299544 6.632818 6.185344 26 C 6.197820 6.735479 8.384473 6.647965 4.749534 27 C 5.245256 5.857600 7.105598 5.413454 4.137856 28 C 7.392033 7.863117 9.490032 7.727955 5.999391 29 C 6.610463 7.122673 8.376447 6.690644 5.526248 30 C 7.576706 8.039556 9.493847 7.753434 6.331528 31 C 8.953628 9.361484 10.794421 9.063190 7.744567 32 H 1.093004 2.827989 2.647507 2.153470 2.110676 33 H 2.802451 1.091792 3.480845 4.169247 2.593021 34 H 2.786052 1.089025 2.834889 4.261324 3.163062 35 H 2.176703 4.218156 3.560599 1.090732 2.764617 36 H 2.180627 4.265817 2.717920 1.092619 3.454212 37 H 2.170586 4.724881 4.031728 1.093242 2.722393 38 H 3.239525 2.427809 2.752644 3.809716 3.776208 39 H 3.791051 3.890414 2.135330 3.684082 4.987368 40 H 5.161701 5.108070 3.433441 5.622815 6.488268 41 H 5.656136 5.730266 3.432587 5.423519 7.065926 42 H 5.138262 2.884400 3.976791 6.452425 5.663031 43 H 4.967758 5.528654 7.248671 5.805462 3.511765 44 H 6.536465 4.482716 5.101449 7.351921 7.021138 45 H 6.385406 6.908319 8.651106 6.955465 4.881182 46 H 4.594241 5.267717 6.265354 4.652222 3.731501 47 H 8.330618 8.760439 10.471443 8.703181 6.895173 48 H 7.071149 7.554233 8.624332 7.017091 6.154512 16 17 18 19 20 16 C 0.000000 17 C 2.375962 0.000000 18 C 6.680939 6.870759 0.000000 19 C 1.387778 2.791023 8.042623 0.000000 20 C 2.762524 1.394901 8.206536 2.430538 0.000000 21 C 3.834016 4.351029 6.861028 4.600881 5.045430 22 C 6.704694 7.352430 1.374892 8.056962 8.617497 23 C 2.371199 2.391593 8.696415 1.389541 1.388711 24 C 7.955757 7.851340 1.474236 9.310622 9.222241 25 C 4.979226 4.409970 7.281213 5.664427 5.155726 26 C 9.170157 9.211346 2.517363 10.539148 10.579185 27 C 8.160161 7.636620 2.491326 9.466484 9.011207 28 C 10.367976 10.208192 3.789865 11.730092 11.589652 29 C 9.482616 8.806524 3.773523 10.772460 10.171609 30 C 10.515922 10.034256 4.287048 11.843931 11.412201 31 C 11.863092 11.253543 5.718467 13.177071 12.622356 32 H 2.750702 3.875523 4.322282 3.984556 4.844284 33 H 4.150800 4.513287 3.658643 5.485951 5.770784 34 H 2.899406 4.129735 4.835423 4.175253 5.123654 35 H 4.565078 3.869186 4.131426 5.585939 5.017349 36 H 3.363308 3.039707 5.372796 4.149011 3.878780 37 H 4.544667 4.663252 4.312533 5.509682 5.607582 38 H 4.045917 2.920988 4.972889 5.105936 4.245884 39 H 3.357157 1.083061 6.672484 3.874046 2.148992 40 H 2.155443 3.873958 8.687974 1.082997 3.416599 41 H 3.846262 2.168079 8.978058 3.405817 1.083821 42 H 3.759566 4.833419 7.138369 4.452278 5.405339 43 H 7.626661 8.394140 2.219595 8.967266 9.645482 44 H 5.869458 4.969545 7.982574 6.454999 5.625993 45 H 9.292549 9.601356 2.749852 10.663524 10.943169 46 H 7.402984 6.682306 2.681030 8.664613 8.045086 47 H 11.296554 11.235835 4.663601 12.667306 12.616062 48 H 9.821122 8.887925 4.640169 11.057045 10.220595 21 22 23 24 25 21 C 0.000000 22 C 6.943790 0.000000 23 C 5.132285 8.900254 0.000000 24 C 7.837132 2.544340 9.852252 0.000000 25 C 2.099178 7.726681 5.716427 7.952747 0.000000 26 C 8.878670 3.034102 11.156005 1.407340 9.065583 27 C 7.995009 3.787302 9.816838 1.406713 7.754196 28 C 9.908207 4.420525 12.263575 2.432209 9.878900 29 C 9.121723 4.971406 11.053700 2.432791 8.685614 30 C 10.025093 5.233403 12.224635 2.812972 9.711684 31 C 11.245876 6.641112 13.497508 4.244406 10.780106 32 H 4.990285 4.226831 4.861250 5.705664 6.084144 33 H 3.203951 3.880754 6.150289 4.678383 3.884077 34 H 2.655240 4.680400 5.114137 6.091650 4.152908 35 H 6.456353 4.891525 5.747208 4.941915 6.583118 36 H 6.209185 5.794072 4.340630 6.431160 6.654134 37 H 7.055302 4.628030 5.956939 5.384058 7.647420 38 H 3.702461 5.726005 5.152269 5.655676 3.169559 39 H 4.721654 7.343949 3.376299 7.484314 4.335141 40 H 5.115445 8.551267 2.165307 10.020240 6.414317 41 H 5.823223 9.491347 2.147189 9.898416 5.617637 42 H 1.080698 7.015299 5.216647 8.231078 3.158050 43 H 7.691325 1.079845 9.873502 2.951872 8.542298 44 H 3.144043 8.542159 6.318762 8.511583 1.081186 45 H 9.035411 2.736142 11.398210 2.167927 9.449548 46 H 7.398030 4.054956 8.916771 2.150472 7.052452 47 H 10.757021 5.078077 13.251442 3.414170 10.787482 48 H 9.442673 5.912648 11.206664 3.415038 8.779501 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387605 2.794290 0.000000 29 C 2.794949 1.388584 2.431813 0.000000 30 C 2.418745 2.418208 1.406718 1.405470 0.000000 31 C 3.727216 3.727605 2.459300 2.459142 1.431435 32 H 6.831008 6.161466 8.101643 7.543689 8.420710 33 H 5.756363 4.992016 6.858598 6.228723 7.069325 34 H 7.120145 6.549926 8.338097 7.855355 8.670513 35 H 6.284978 4.734786 7.230524 5.926028 7.083147 36 H 7.730074 6.405811 8.795424 7.652100 8.768265 37 H 6.550932 5.581490 7.655046 6.840079 7.787926 38 H 6.980407 5.309150 7.833635 6.382268 7.579205 39 H 8.873820 7.090453 9.763058 8.167844 9.455170 40 H 11.189783 10.284984 12.429704 11.618515 12.633765 41 H 11.280824 9.557543 12.219159 10.640912 11.934408 42 H 9.205081 8.549754 10.315267 9.733041 10.562767 43 H 2.923549 4.331073 4.262842 5.333368 5.311756 44 H 9.621378 8.163021 10.321290 8.970895 10.027954 45 H 1.084321 3.408960 2.131691 3.879168 3.393950 46 H 3.398078 1.083132 3.877378 2.147225 3.402166 47 H 2.148156 3.878626 1.084340 3.414479 2.162363 48 H 3.879426 2.149727 3.414612 1.084481 2.161042 31 32 33 34 35 31 C 0.000000 32 H 9.823724 0.000000 33 H 8.387278 3.253520 0.000000 34 H 10.031351 2.624310 1.777884 0.000000 35 H 8.328194 3.063802 4.293214 4.775992 0.000000 36 H 10.052117 2.499551 4.737263 4.549011 1.775345 37 H 9.102073 2.477928 4.869215 4.902018 1.773605 38 H 8.745481 4.050650 2.623203 3.475741 3.514860 39 H 10.605577 4.337943 4.556772 4.591495 3.576741 40 H 13.993755 4.506763 6.160168 4.655521 6.451678 41 H 13.082172 5.824338 6.625420 6.122597 5.581124 42 H 11.830023 4.954819 3.584960 2.555401 6.888565 43 H 6.648958 5.159518 4.729571 5.471119 5.943688 44 H 10.997736 7.016954 4.780904 5.205478 7.182809 45 H 4.589028 6.864382 5.945044 7.132923 6.751609 46 H 4.603511 5.596665 4.523375 6.054845 3.872362 47 H 2.682134 8.978361 7.736913 9.170596 8.251256 48 H 2.681933 8.070879 6.725895 8.380550 6.137297 36 37 38 39 40 36 H 0.000000 37 H 1.771290 0.000000 38 H 4.018658 4.842826 0.000000 39 H 3.205577 4.743564 2.432282 0.000000 40 H 4.945534 6.148544 6.083896 4.956955 0.000000 41 H 4.552844 6.318238 4.792648 2.498823 4.304734 42 H 6.469365 7.230816 4.531076 5.381575 4.751102 43 H 6.824277 5.581167 6.726929 8.406904 9.393649 44 H 7.345386 8.397524 3.696076 4.730401 7.240189 45 H 8.040945 6.767475 7.500321 9.375314 11.225244 46 H 5.574591 4.963352 4.413672 6.079674 9.535840 47 H 9.781506 8.571516 8.858046 10.817531 13.328741 48 H 7.896254 7.248542 6.471668 8.143164 11.961269 41 42 43 44 45 41 H 0.000000 42 H 6.272560 0.000000 43 H 10.538191 7.691460 0.000000 44 H 5.902903 4.174071 9.359236 0.000000 45 H 11.716007 9.239758 2.258636 10.087524 0.000000 46 H 8.544353 8.015686 4.805410 7.437838 4.302904 47 H 13.267554 11.116884 4.709064 11.235890 2.452880 48 H 10.586294 10.142741 6.355059 8.946542 4.963624 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478291 4.310848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689176 0.0620911 0.0589377 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2094363752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000066 -0.000246 0.000004 Rot= 1.000000 -0.000123 -0.000014 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2801 2618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1642 757. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44368988 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 -0.000033090 0.000021351 -0.000089947 2 9 -0.000002043 0.000007787 -0.000009052 3 9 -0.000015484 -0.000001730 0.000002498 4 8 0.000032364 -0.000005303 -0.000020920 5 7 -0.000003324 0.000032408 0.000092303 6 7 0.000036926 0.000014769 0.000032563 7 7 0.000020499 0.000031313 -0.000051760 8 7 0.000071449 -0.000046526 -0.000023406 9 7 -0.000053424 -0.000016518 0.000024663 10 6 -0.000036342 -0.000049057 0.000068912 11 6 -0.000003986 0.000040804 -0.000045198 12 6 0.000004691 -0.000007512 -0.000036892 13 6 -0.000002493 0.000026042 -0.000125615 14 6 0.000005243 -0.000019808 -0.000037629 15 6 0.000000060 -0.000043506 0.000114834 16 6 -0.000027844 -0.000028305 0.000076017 17 6 0.000019994 0.000009572 0.000028266 18 6 -0.000054186 -0.000008413 -0.000032551 19 6 0.000003450 0.000002347 0.000005376 20 6 -0.000054940 -0.000017799 0.000024169 21 6 -0.000022871 -0.000039593 -0.000013998 22 6 0.000035454 -0.000008187 0.000030940 23 6 0.000051933 0.000018557 -0.000036705 24 6 0.000037855 -0.000002766 -0.000001216 25 6 -0.000053533 0.000020800 0.000028624 26 6 0.000022781 0.000017987 -0.000030131 27 6 -0.000011122 0.000011169 -0.000034102 28 6 -0.000062539 -0.000016692 0.000006292 29 6 0.000009756 -0.000012493 0.000052247 30 6 -0.000003132 0.000004625 -0.000018883 31 6 0.000067784 0.000031230 -0.000034336 32 1 0.000014415 -0.000014374 0.000013674 33 1 0.000004282 0.000003575 -0.000002111 34 1 -0.000017633 -0.000004415 0.000001982 35 1 -0.000006381 0.000008145 0.000015726 36 1 -0.000000684 -0.000000114 -0.000005194 37 1 -0.000003223 -0.000001203 -0.000006273 38 1 0.000002194 0.000026206 -0.000001468 39 1 0.000013512 0.000002118 0.000013069 40 1 -0.000001736 -0.000004658 -0.000002020 41 1 -0.000003125 0.000003907 0.000002183 42 1 -0.000003672 0.000007851 0.000020154 43 1 0.000017782 0.000002534 -0.000009608 44 1 0.000001504 0.000003607 0.000002243 45 1 -0.000010105 -0.000009775 0.000018701 46 1 0.000001115 0.000001181 0.000004004 47 1 0.000012561 0.000000929 0.000002901 48 1 -0.000000693 0.000007930 -0.000013329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125615 RMS 0.000031128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071258 RMS 0.000015209 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.86D-07 DEPred=-1.49D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.40D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00245 0.00323 0.00364 0.00641 Eigenvalues --- 0.00710 0.00958 0.01200 0.01446 0.01485 Eigenvalues --- 0.01627 0.01729 0.01742 0.01910 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02382 0.02421 0.02446 0.02896 0.03418 Eigenvalues --- 0.03748 0.04608 0.04870 0.05098 0.05264 Eigenvalues --- 0.05511 0.05619 0.05630 0.05829 0.06248 Eigenvalues --- 0.07046 0.07879 0.08233 0.09381 0.12858 Eigenvalues --- 0.14865 0.15977 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16031 0.16092 0.16149 0.16352 0.17174 Eigenvalues --- 0.17711 0.19026 0.19313 0.21920 0.22293 Eigenvalues --- 0.22570 0.23292 0.23532 0.23755 0.24214 Eigenvalues --- 0.24287 0.24716 0.24958 0.25002 0.25020 Eigenvalues --- 0.25170 0.25385 0.25683 0.25701 0.26368 Eigenvalues --- 0.26779 0.27122 0.27604 0.28540 0.30662 Eigenvalues --- 0.30956 0.32764 0.33320 0.33681 0.34429 Eigenvalues --- 0.34521 0.34594 0.34677 0.34873 0.35124 Eigenvalues --- 0.35328 0.35436 0.35449 0.35533 0.35604 Eigenvalues --- 0.35619 0.35645 0.35881 0.35992 0.36104 Eigenvalues --- 0.36813 0.40117 0.40822 0.41138 0.41808 Eigenvalues --- 0.42418 0.42660 0.43468 0.44932 0.45538 Eigenvalues --- 0.46128 0.46389 0.46852 0.46992 0.47057 Eigenvalues --- 0.47632 0.47813 0.48632 0.49940 0.51150 Eigenvalues --- 0.52196 0.53768 0.54653 0.59431 0.61368 Eigenvalues --- 0.64709 0.66570 1.28017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.06681363D-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: 1.73546 -0.41789 -0.76384 0.44627 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00235901 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33859 -0.00007 -0.00001 -0.00013 -0.00015 3.33844 R2 3.25756 0.00004 -0.00002 0.00004 0.00003 3.25759 R3 2.57299 -0.00001 -0.00001 -0.00002 -0.00003 2.57296 R4 2.54968 0.00001 0.00005 0.00001 0.00006 2.54974 R5 2.67553 0.00004 0.00003 0.00005 0.00009 2.67562 R6 1.84887 0.00002 0.00000 0.00001 0.00002 1.84889 R7 2.57519 0.00007 0.00006 0.00005 0.00011 2.57530 R8 2.75628 0.00000 0.00000 0.00001 0.00001 2.75629 R9 2.54557 -0.00003 -0.00005 -0.00001 -0.00006 2.54551 R10 2.45659 0.00001 -0.00002 0.00003 0.00001 2.45660 R11 2.61768 -0.00005 0.00001 -0.00005 -0.00004 2.61764 R12 2.50758 0.00000 0.00000 0.00001 0.00001 2.50758 R13 2.50974 -0.00002 0.00002 -0.00002 0.00000 2.50975 R14 2.56841 -0.00004 -0.00001 -0.00004 -0.00005 2.56836 R15 2.20063 -0.00006 -0.00001 -0.00001 -0.00002 2.20060 R16 2.97111 0.00000 -0.00002 -0.00003 -0.00006 2.97105 R17 2.93944 -0.00001 -0.00000 -0.00000 -0.00001 2.93943 R18 2.91493 0.00002 -0.00006 0.00005 -0.00001 2.91492 R19 2.90989 0.00003 0.00001 0.00002 0.00003 2.90993 R20 2.85843 0.00003 0.00002 0.00003 0.00005 2.85848 R21 2.06548 0.00001 0.00001 0.00001 0.00002 2.06550 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06319 R23 2.05796 0.00001 0.00002 0.00000 0.00002 2.05798 R24 2.64269 0.00006 0.00001 0.00005 0.00006 2.64274 R25 2.64684 -0.00004 -0.00001 -0.00004 -0.00006 2.64679 R26 2.06119 -0.00001 0.00000 -0.00002 -0.00002 2.06117 R27 2.06475 0.00000 0.00001 -0.00000 0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 0.00000 2.06593 R29 2.62252 -0.00001 0.00003 -0.00002 0.00001 2.62253 R30 2.63598 0.00003 0.00000 0.00003 0.00004 2.63602 R31 2.04669 0.00000 0.00001 -0.00001 -0.00000 2.04669 R32 2.59817 0.00000 0.00001 0.00001 0.00002 2.59819 R33 2.78590 0.00002 -0.00001 0.00002 0.00001 2.78591 R34 2.62585 0.00001 -0.00004 0.00002 -0.00001 2.62584 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62428 -0.00004 -0.00000 -0.00004 -0.00005 2.62424 R37 2.04813 -0.00000 -0.00001 -0.00000 -0.00001 2.04812 R38 2.04222 0.00001 0.00001 0.00001 0.00002 2.04224 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65949 -0.00002 0.00000 -0.00001 -0.00001 2.65948 R41 2.65830 0.00001 -0.00001 -0.00001 -0.00002 2.65829 R42 2.04315 0.00000 0.00001 0.00000 0.00001 2.04316 R43 2.62219 -0.00003 -0.00002 -0.00001 -0.00003 2.62216 R44 2.04907 0.00002 0.00002 0.00001 0.00003 2.04910 R45 2.62404 -0.00001 0.00001 0.00001 0.00001 2.62405 R46 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 R47 2.65831 0.00001 -0.00001 0.00000 -0.00000 2.65831 R48 2.04911 0.00001 0.00001 0.00001 0.00001 2.04912 R49 2.65595 -0.00002 -0.00001 -0.00002 -0.00003 2.65593 R50 2.04937 0.00001 0.00001 0.00001 0.00001 2.04939 R51 2.70502 0.00002 0.00002 0.00001 0.00003 2.70505 A1 1.55784 0.00002 0.00000 0.00004 0.00004 1.55788 A2 1.87558 0.00001 0.00009 -0.00002 0.00007 1.87565 A3 2.10126 0.00002 -0.00007 0.00003 -0.00004 2.10122 A4 1.90663 0.00000 -0.00001 0.00003 0.00001 1.90665 A5 2.27517 -0.00002 0.00008 -0.00006 0.00001 2.27519 A6 1.96257 0.00002 0.00002 0.00000 0.00003 1.96259 A7 1.79297 -0.00002 0.00002 -0.00003 -0.00001 1.79295 A8 1.79295 0.00005 0.00002 0.00006 0.00008 1.79303 A9 1.87073 -0.00001 0.00002 -0.00007 -0.00005 1.87068 A10 1.90426 -0.00000 -0.00001 -0.00002 -0.00003 1.90423 A11 1.93047 0.00001 -0.00010 0.00012 0.00002 1.93050 A12 1.91925 0.00001 0.00005 -0.00006 -0.00001 1.91924 A13 1.91021 0.00001 0.00006 0.00002 0.00007 1.91028 A14 1.92809 -0.00001 -0.00003 0.00001 -0.00002 1.92807 A15 1.94563 -0.00001 -0.00003 0.00001 -0.00002 1.94562 A16 1.97970 0.00000 0.00007 -0.00004 0.00003 1.97973 A17 1.85160 0.00001 0.00006 0.00001 0.00007 1.85167 A18 1.91831 0.00001 0.00001 0.00002 0.00003 1.91834 A19 1.89480 0.00000 -0.00004 0.00002 -0.00001 1.89478 A20 1.86926 -0.00001 -0.00008 -0.00002 -0.00010 1.86916 A21 1.95447 0.00003 -0.00000 0.00010 0.00010 1.95457 A22 1.88917 -0.00001 -0.00008 0.00003 -0.00005 1.88912 A23 1.87321 -0.00002 0.00003 -0.00007 -0.00004 1.87318 A24 1.89726 -0.00000 0.00000 0.00000 0.00001 1.89726 A25 1.94231 -0.00001 0.00002 -0.00007 -0.00005 1.94226 A26 1.90628 0.00001 0.00003 0.00001 0.00003 1.90631 A27 2.14582 -0.00004 -0.00004 -0.00008 -0.00012 2.14569 A28 2.10982 0.00003 0.00001 0.00007 0.00008 2.10990 A29 2.02754 0.00001 0.00003 0.00001 0.00005 2.02759 A30 1.92885 -0.00002 -0.00001 -0.00006 -0.00006 1.92878 A31 1.93232 0.00001 0.00001 -0.00000 0.00001 1.93233 A32 1.91784 0.00001 0.00003 0.00000 0.00004 1.91787 A33 1.89901 0.00001 -0.00002 0.00002 0.00000 1.89901 A34 1.89548 0.00001 -0.00001 0.00003 0.00002 1.89550 A35 1.88946 -0.00000 -0.00000 0.00001 0.00000 1.88947 A36 1.97866 -0.00001 -0.00001 -0.00000 -0.00001 1.97865 A37 2.10618 0.00004 -0.00006 0.00008 0.00002 2.10619 A38 2.19771 -0.00003 0.00007 -0.00007 0.00000 2.19771 A39 2.08124 0.00001 0.00001 -0.00002 -0.00001 2.08123 A40 2.04047 0.00001 0.00001 0.00004 0.00005 2.04052 A41 2.16147 -0.00002 -0.00002 -0.00002 -0.00004 2.16143 A42 2.13345 -0.00001 -0.00002 -0.00000 -0.00003 2.13342 A43 2.05965 -0.00002 -0.00000 -0.00005 -0.00005 2.05960 A44 2.09006 0.00002 0.00003 0.00005 0.00008 2.09014 A45 1.99846 0.00000 -0.00003 0.00002 -0.00001 1.99845 A46 2.07729 0.00001 -0.00001 0.00001 0.00000 2.07730 A47 2.20743 -0.00001 0.00004 -0.00004 0.00001 2.20743 A48 2.04638 -0.00000 -0.00002 0.00000 -0.00002 2.04636 A49 2.11144 0.00000 -0.00004 0.00003 -0.00001 2.11143 A50 2.12536 -0.00000 0.00006 -0.00003 0.00003 2.12539 A51 2.06728 0.00000 -0.00001 -0.00000 -0.00001 2.06727 A52 2.12069 0.00000 -0.00001 0.00002 0.00000 2.12070 A53 2.09521 -0.00000 0.00002 -0.00001 0.00001 2.09521 A54 1.92924 -0.00002 0.00000 -0.00005 -0.00004 1.92919 A55 2.14346 0.00002 0.00003 0.00005 0.00008 2.14354 A56 2.21047 -0.00000 -0.00003 -0.00000 -0.00004 2.21044 A57 1.92722 -0.00003 0.00001 -0.00006 -0.00005 1.92718 A58 2.10382 0.00003 -0.00002 0.00007 0.00005 2.10387 A59 2.25214 -0.00000 0.00001 -0.00002 -0.00001 2.25214 A60 2.06878 -0.00002 -0.00001 -0.00003 -0.00003 2.06874 A61 2.08418 -0.00000 -0.00003 0.00002 -0.00002 2.08416 A62 2.13023 0.00002 0.00004 0.00001 0.00005 2.13028 A63 2.12483 -0.00002 0.00001 -0.00002 -0.00001 2.12482 A64 2.08902 0.00001 0.00003 0.00000 0.00003 2.08905 A65 2.06934 0.00001 -0.00003 0.00001 -0.00002 2.06932 A66 2.00296 -0.00002 -0.00003 -0.00001 -0.00004 2.00292 A67 2.12319 0.00000 0.00004 -0.00002 0.00002 2.12322 A68 2.15702 0.00001 -0.00002 0.00003 0.00001 2.15704 A69 2.11126 -0.00000 0.00001 0.00000 0.00001 2.11127 A70 2.10105 -0.00001 0.00004 -0.00004 -0.00001 2.10104 A71 2.07088 0.00001 -0.00005 0.00004 -0.00001 2.07087 A72 2.11166 -0.00002 0.00001 -0.00003 -0.00002 2.11165 A73 2.07512 0.00001 0.00002 -0.00001 0.00001 2.07513 A74 2.09640 0.00001 -0.00003 0.00004 0.00001 2.09641 A75 2.09264 0.00001 0.00003 0.00001 0.00003 2.09267 A76 2.09774 -0.00000 -0.00003 0.00002 -0.00001 2.09773 A77 2.09281 -0.00001 0.00000 -0.00003 -0.00003 2.09278 A78 2.09221 0.00001 0.00002 0.00003 0.00005 2.09226 A79 2.09868 -0.00001 -0.00003 -0.00001 -0.00004 2.09864 A80 2.09229 -0.00001 0.00001 -0.00002 -0.00001 2.09228 A81 2.08927 -0.00002 -0.00004 -0.00002 -0.00006 2.08921 A82 2.09631 0.00001 0.00003 0.00001 0.00004 2.09635 A83 2.09761 0.00000 0.00001 0.00001 0.00002 2.09763 A84 3.14148 -0.00000 -0.00002 0.00003 0.00001 3.14149 A85 3.14123 0.00000 0.00008 -0.00009 -0.00001 3.14122 D1 0.00680 -0.00000 0.00000 -0.00020 -0.00019 0.00660 D2 3.11208 -0.00000 -0.00007 0.00020 0.00012 3.11221 D3 -0.00342 0.00000 0.00011 0.00003 0.00014 -0.00328 D4 3.13616 0.00000 0.00041 0.00001 0.00042 3.13658 D5 -2.79949 0.00001 0.00064 -0.00004 0.00060 -2.79888 D6 -0.72191 0.00001 0.00071 -0.00016 0.00055 -0.72136 D7 1.40241 -0.00001 0.00061 -0.00008 0.00053 1.40294 D8 3.12407 -0.00001 -0.00068 -0.00013 -0.00081 3.12325 D9 -0.00245 0.00000 0.00006 0.00002 0.00007 -0.00237 D10 -0.98725 -0.00000 -0.00046 -0.00006 -0.00052 -0.98777 D11 1.10390 0.00001 -0.00051 0.00003 -0.00049 1.10341 D12 -3.12378 0.00001 -0.00051 0.00001 -0.00049 -3.12428 D13 2.13566 -0.00001 -0.00138 -0.00024 -0.00162 2.13404 D14 -2.05638 -0.00000 -0.00143 -0.00016 -0.00159 -2.05796 D15 -0.00087 -0.00000 -0.00143 -0.00017 -0.00160 -0.00247 D16 -0.00222 -0.00001 -0.00018 0.00006 -0.00012 -0.00234 D17 -3.13833 0.00000 0.00008 0.00006 0.00015 -3.13819 D18 -3.12675 0.00001 0.00067 0.00022 0.00089 -3.12586 D19 0.02033 0.00001 0.00093 0.00023 0.00115 0.02148 D20 -0.00817 0.00001 -0.00012 0.00032 0.00019 -0.00798 D21 -3.11121 0.00000 -0.00004 -0.00011 -0.00014 -3.11135 D22 0.00556 -0.00000 0.00022 -0.00030 -0.00008 0.00548 D23 -3.13448 -0.00000 -0.00011 -0.00016 -0.00027 -3.13475 D24 0.00645 0.00000 0.00008 -0.00008 -0.00001 0.00644 D25 -3.13938 -0.00000 -0.00012 0.00002 -0.00009 -3.13947 D26 0.00573 0.00001 0.00021 -0.00010 0.00011 0.00584 D27 3.14157 -0.00000 -0.00007 -0.00010 -0.00017 3.14140 D28 -0.00777 -0.00001 -0.00018 0.00012 -0.00006 -0.00783 D29 3.13816 -0.00000 0.00002 0.00001 0.00002 3.13818 D30 -0.92800 -0.00001 0.00008 0.00020 0.00028 -0.92771 D31 1.24850 0.00000 0.00012 0.00021 0.00033 1.24883 D32 -2.98756 -0.00001 0.00011 0.00016 0.00027 -2.98729 D33 -2.99589 0.00000 0.00005 0.00030 0.00035 -2.99554 D34 -0.81938 0.00001 0.00009 0.00031 0.00040 -0.81899 D35 1.22774 -0.00000 0.00007 0.00026 0.00033 1.22807 D36 1.16628 0.00001 0.00001 0.00032 0.00033 1.16661 D37 -2.94040 0.00001 0.00005 0.00032 0.00037 -2.94003 D38 -0.89328 0.00000 0.00003 0.00028 0.00031 -0.89297 D39 1.14711 0.00001 -0.00032 0.00027 -0.00005 1.14706 D40 -0.93930 0.00001 -0.00022 0.00017 -0.00005 -0.93935 D41 -3.03940 0.00000 -0.00027 0.00020 -0.00007 -3.03947 D42 -3.08896 -0.00000 -0.00027 0.00014 -0.00013 -3.08909 D43 1.10782 -0.00001 -0.00017 0.00004 -0.00013 1.10769 D44 -0.99229 -0.00001 -0.00021 0.00007 -0.00014 -0.99243 D45 -0.97866 0.00001 -0.00018 0.00013 -0.00005 -0.97871 D46 -3.06506 0.00000 -0.00008 0.00003 -0.00005 -3.06512 D47 1.11802 0.00000 -0.00013 0.00006 -0.00007 1.11795 D48 -3.10276 0.00001 -0.00022 0.00011 -0.00010 -3.10286 D49 0.04340 0.00000 -0.00030 0.00008 -0.00021 0.04319 D50 1.12315 0.00001 -0.00022 0.00011 -0.00011 1.12304 D51 -2.01387 0.00000 -0.00030 0.00008 -0.00022 -2.01409 D52 -0.99253 0.00000 -0.00030 0.00017 -0.00014 -0.99267 D53 2.15363 -0.00000 -0.00038 0.00014 -0.00024 2.15339 D54 1.12801 -0.00000 0.00011 0.00003 0.00014 1.12815 D55 -0.97734 0.00000 0.00013 0.00005 0.00018 -0.97717 D56 -3.06362 -0.00000 0.00011 0.00004 0.00014 -3.06348 D57 -1.08247 -0.00000 0.00003 0.00007 0.00010 -1.08238 D58 3.09536 -0.00000 0.00005 0.00008 0.00013 3.09549 D59 1.00908 -0.00000 0.00003 0.00007 0.00010 1.00918 D60 -3.12177 0.00001 0.00014 0.00007 0.00021 -3.12156 D61 1.05606 0.00001 0.00016 0.00009 0.00025 1.05630 D62 -1.03022 0.00000 0.00014 0.00007 0.00021 -1.03001 D63 1.96241 -0.00000 0.00028 -0.00059 -0.00030 1.96211 D64 -1.22034 0.00000 0.00019 -0.00014 0.00006 -1.22028 D65 -2.12959 -0.00001 0.00030 -0.00059 -0.00028 -2.12988 D66 0.97084 -0.00000 0.00021 -0.00014 0.00008 0.97092 D67 -0.07438 -0.00001 0.00022 -0.00056 -0.00034 -0.07472 D68 3.02606 -0.00000 0.00013 -0.00011 0.00002 3.02608 D69 -0.00159 0.00000 -0.00002 0.00005 0.00004 -0.00155 D70 3.14112 -0.00000 -0.00003 -0.00003 -0.00005 3.14107 D71 3.13564 0.00001 0.00006 0.00008 0.00014 3.13578 D72 -0.00484 0.00000 0.00005 0.00000 0.00005 -0.00479 D73 -3.14147 0.00000 0.00004 0.00000 0.00004 -3.14143 D74 0.00753 0.00000 0.00004 0.00003 0.00007 0.00760 D75 0.00439 -0.00000 -0.00003 -0.00003 -0.00006 0.00433 D76 -3.12980 -0.00000 -0.00004 0.00000 -0.00003 -3.12983 D77 -3.13861 -0.00001 -0.00004 -0.00005 -0.00010 -3.13871 D78 0.00314 -0.00000 -0.00003 -0.00006 -0.00009 0.00305 D79 0.00189 -0.00000 -0.00003 0.00002 -0.00001 0.00188 D80 -3.13955 -0.00000 -0.00002 0.00002 -0.00001 -3.13955 D81 -0.00112 0.00000 -0.00000 0.00003 0.00003 -0.00110 D82 -3.14132 0.00000 0.00001 -0.00001 -0.00000 -3.14132 D83 3.13294 0.00000 0.00000 -0.00000 -0.00000 3.13294 D84 -0.00726 -0.00000 0.00001 -0.00004 -0.00003 -0.00729 D85 -0.00029 0.00000 -0.00021 0.00014 -0.00007 -0.00036 D86 -3.13965 0.00000 -0.00053 0.00016 -0.00038 -3.14002 D87 3.13962 0.00000 0.00015 -0.00001 0.00013 3.13975 D88 0.00026 0.00000 -0.00018 -0.00000 -0.00018 0.00008 D89 -3.08665 -0.00000 -0.00381 -0.00016 -0.00396 -3.09061 D90 0.05541 -0.00000 -0.00382 -0.00009 -0.00391 0.05150 D91 0.05670 -0.00000 -0.00418 0.00001 -0.00417 0.05253 D92 -3.08443 -0.00000 -0.00419 0.00008 -0.00412 -3.08854 D93 -3.14136 0.00000 -0.00000 0.00003 0.00003 -3.14133 D94 0.00175 -0.00000 -0.00001 -0.00002 -0.00003 0.00172 D95 0.00008 0.00000 -0.00001 0.00004 0.00003 0.00010 D96 -3.14000 -0.00000 -0.00001 -0.00002 -0.00003 -3.14003 D97 3.14101 -0.00000 0.00002 -0.00006 -0.00004 3.14097 D98 -0.00211 0.00000 0.00002 -0.00000 0.00002 -0.00209 D99 -0.00196 -0.00000 0.00001 -0.00002 -0.00001 -0.00197 D100 3.13811 0.00000 0.00001 0.00003 0.00005 3.13815 D101 -3.13893 0.00000 -0.00023 0.00004 -0.00018 -3.13912 D102 0.00668 0.00000 -0.00051 0.00004 -0.00047 0.00621 D103 0.00220 -0.00000 -0.00021 -0.00003 -0.00024 0.00196 D104 -3.13537 -0.00000 -0.00050 -0.00003 -0.00053 -3.13590 D105 3.13950 -0.00000 0.00018 -0.00004 0.00014 3.13963 D106 -0.00043 -0.00000 0.00013 -0.00004 0.00009 -0.00034 D107 -0.00164 0.00000 0.00016 0.00003 0.00019 -0.00145 D108 -3.14157 0.00000 0.00011 0.00002 0.00014 -3.14143 D109 -0.00129 0.00000 0.00012 0.00001 0.00013 -0.00117 D110 -3.14087 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D111 3.13634 0.00000 0.00040 0.00001 0.00041 3.13675 D112 -0.00324 -0.00000 0.00025 0.00000 0.00025 -0.00299 D113 0.00020 -0.00000 -0.00003 -0.00001 -0.00004 0.00016 D114 -3.14057 -0.00000 -0.00007 -0.00001 -0.00008 -3.14065 D115 3.14010 -0.00000 0.00002 -0.00001 0.00002 3.14012 D116 -0.00067 0.00000 -0.00002 -0.00000 -0.00002 -0.00069 D117 -0.00019 -0.00000 0.00002 0.00001 0.00003 -0.00016 D118 -3.14125 -0.00000 -0.00005 -0.00001 -0.00006 -3.14131 D119 3.13939 0.00000 0.00017 0.00002 0.00019 3.13958 D120 -0.00167 0.00000 0.00010 -0.00000 0.00010 -0.00156 D121 0.00074 0.00000 -0.00007 -0.00001 -0.00008 0.00066 D122 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D123 3.14151 -0.00000 -0.00002 -0.00001 -0.00004 3.14147 D124 -0.00062 0.00000 0.00004 0.00001 0.00005 -0.00056 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.015059 0.000006 NO RMS Displacement 0.002359 0.000004 NO Predicted change in Energy=-9.855322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764226 -1.780912 2.571975 2 9 0 -3.577646 -1.139130 1.743286 3 9 0 -7.049770 -1.127987 -1.420001 4 8 0 -0.882536 0.273162 -1.280328 5 7 0 -2.121388 2.064653 0.711197 6 7 0 1.551207 -1.020781 0.240536 7 7 0 -1.797810 2.770538 -0.408722 8 7 0 -3.445380 3.819639 0.733001 9 7 0 8.666879 1.000239 -1.656201 10 6 0 -1.573645 -0.217983 -0.146372 11 6 0 -0.893493 -1.575996 0.259891 12 6 0 -1.442857 0.809549 1.014055 13 6 0 -3.058556 -0.467245 -0.481396 14 6 0 -0.818378 -2.547707 -0.932304 15 6 0 0.479646 -1.402071 0.870073 16 6 0 -3.987548 -0.910911 0.465113 17 6 0 -3.547883 -0.260002 -1.777290 18 6 0 2.665820 -0.992754 1.062498 19 6 0 -5.327140 -1.140542 0.184565 20 6 0 -4.884849 -0.476339 -2.111249 21 6 0 -3.103775 2.706784 1.372309 22 6 0 2.426148 -1.374300 2.361472 23 6 0 -5.752243 -0.913212 -1.118666 24 6 0 3.960708 -0.571566 0.497473 25 6 0 -2.623036 3.807964 -0.349041 26 6 0 5.140854 -0.579681 1.264142 27 6 0 4.031703 -0.147616 -0.841947 28 6 0 6.350665 -0.177069 0.716727 29 6 0 5.236736 0.256966 -1.400869 30 6 0 6.407762 0.245590 -0.623775 31 6 0 7.653478 0.661544 -1.193185 32 1 0 -1.533141 -2.017161 1.028598 33 1 0 -0.384343 1.023460 1.174677 34 1 0 -1.874227 0.421883 1.935811 35 1 0 -0.169622 -2.146598 -1.711985 36 1 0 -1.811544 -2.719258 -1.354228 37 1 0 -0.415150 -3.509214 -0.603525 38 1 0 -1.072229 1.230604 -1.347925 39 1 0 -2.851238 0.073045 -2.536754 40 1 0 -6.007265 -1.482626 0.954817 41 1 0 -5.250821 -0.312408 -3.118151 42 1 0 -3.525984 2.338143 2.296306 43 1 0 3.115665 -1.437050 3.190139 44 1 0 -2.623876 4.576725 -1.109293 45 1 0 5.120910 -0.905898 2.298052 46 1 0 3.126650 -0.139084 -1.436905 47 1 0 7.252455 -0.188944 1.318759 48 1 0 5.277456 0.582371 -2.434584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466595 0.000000 3 F 8.798905 4.697037 0.000000 4 O 4.665971 4.289572 6.325939 0.000000 5 N 5.155350 3.667441 6.246912 2.951333 0.000000 6 N 2.575412 5.345783 8.760461 3.148082 4.819687 7 N 6.013675 4.804629 6.618479 2.798984 1.362789 8 N 7.243534 5.062367 6.488917 4.816550 2.198500 9 N 9.384253 12.886497 15.861848 9.584427 11.096137 10 C 3.911241 2.904365 5.695453 1.415878 2.499175 11 C 2.852325 3.097739 6.397069 2.406612 3.868556 12 C 3.742836 2.981015 6.412188 2.421955 1.458566 13 C 5.065813 2.381196 4.152992 2.433426 2.951453 14 C 3.920788 4.093461 6.409657 2.842980 5.066832 15 C 1.766628 4.158516 7.874749 3.047322 4.336911 16 C 5.270211 1.361553 3.602497 3.753624 3.520951 17 C 6.310592 3.628802 3.625502 2.763207 3.692083 18 C 2.552601 6.282179 10.028649 4.436464 5.691091 19 C 6.573777 2.343147 2.354198 4.888658 4.563712 20 C 7.452956 4.123773 2.364181 4.155802 4.696760 21 C 6.044836 3.892715 6.170360 4.230000 1.347028 22 C 1.723841 6.040116 10.205549 5.188856 5.935477 23 C 7.539105 3.601482 1.349262 5.014745 5.039760 24 C 3.997946 7.661655 11.190038 5.227921 6.632286 25 C 7.158311 5.455534 6.716141 4.048637 2.101164 26 C 4.723161 8.749560 12.494662 6.594156 7.748445 27 C 4.999893 8.097452 11.139764 4.951664 6.720634 28 C 6.101029 10.027500 13.602997 7.517322 8.763620 29 C 6.319792 9.461930 12.364331 6.120480 7.865782 30 C 6.794780 10.355135 13.550863 7.319855 8.822559 31 C 8.222153 11.747486 14.813486 8.545289 10.057006 32 H 2.777719 2.337032 6.100776 3.316625 4.136180 33 H 3.337088 3.898371 7.469203 2.614993 2.077552 34 H 3.495490 2.318505 6.360017 3.368846 2.063847 35 H 4.399785 4.956663 6.961269 2.559260 5.236013 36 H 4.788544 3.900066 5.474988 3.134181 5.219941 37 H 3.802861 4.596325 7.096130 3.870772 5.975595 38 H 5.273274 4.631235 6.426441 0.978391 2.456899 39 H 6.527469 4.507302 4.507471 2.344022 3.879222 40 H 6.968305 2.577347 2.617699 5.860164 5.267123 41 H 8.409211 5.207355 2.604822 4.775186 5.487046 42 H 5.953866 3.521354 6.184017 4.903497 2.135476 43 H 2.455531 6.854382 11.166243 6.236626 6.770066 44 H 8.090150 6.458938 7.226951 4.645662 3.142798 45 H 4.452120 8.719349 12.727871 7.087760 7.987062 46 H 4.934346 7.487409 10.224370 4.033365 6.083806 47 H 6.797207 10.879990 14.592336 8.552595 9.660060 48 H 7.142827 9.941378 12.486601 6.274824 8.175328 6 7 8 9 10 6 N 0.000000 7 N 5.100152 0.000000 8 N 6.974099 2.262439 0.000000 9 N 7.636421 10.686434 12.663495 0.000000 10 C 3.249444 3.008377 4.536416 10.422667 0.000000 11 C 2.507030 4.489675 5.987389 10.085094 1.572213 12 C 3.593447 2.448625 3.626255 10.458174 1.555480 13 C 4.698671 3.475342 4.472333 11.875164 1.542509 14 C 3.053193 5.432969 7.086428 10.152933 2.572106 15 C 1.299977 4.922681 6.533825 8.898536 2.578998 16 C 5.544395 4.371683 4.769047 12.972548 2.584761 17 C 5.536346 3.757647 4.791193 12.280199 2.561108 18 C 1.385197 6.020868 7.785529 6.883027 4.476015 19 C 6.879617 5.301388 5.333404 14.275992 3.879350 20 C 6.873872 4.792767 5.349509 13.639527 3.858958 21 C 6.069967 2.209452 1.328102 12.273242 3.633448 22 C 2.321393 6.534177 8.006482 7.792744 4.860524 23 C 7.429628 5.450833 5.581233 14.555457 4.346191 24 C 2.464449 6.719477 8.613262 5.408967 5.582887 25 C 6.410046 1.326956 1.359118 11.707014 4.165399 26 C 3.758710 7.884636 9.662273 4.843285 6.870580 27 C 2.843774 6.533493 8.609665 4.844113 5.648779 28 C 4.896265 8.738001 10.580001 3.518762 7.971280 29 C 4.232017 7.535730 9.624197 3.519025 6.941226 30 C 5.092825 8.587958 10.568778 2.595960 8.009100 31 C 6.490261 9.715455 11.699076 1.164509 9.327871 32 H 3.335718 5.005796 6.149167 10.970563 2.149241 33 H 2.966124 2.749058 4.169369 9.483619 2.168130 34 H 4.085197 3.319466 3.931923 11.151322 2.198924 35 H 2.835675 5.341134 7.232187 9.380269 2.853415 36 H 4.090988 5.570640 7.055715 11.123093 2.787811 37 H 3.281965 6.433116 8.042429 10.194437 3.518991 38 H 3.804518 1.944213 4.082303 9.746709 1.947704 39 H 5.318958 3.593702 5.008119 11.588877 2.725961 40 H 7.606182 6.137439 5.892917 15.110015 4.740140 41 H 7.619065 5.363660 5.929991 14.055701 4.728848 42 H 6.425452 3.238939 2.155284 12.887134 4.038822 43 H 3.364665 7.402555 8.758859 7.761661 5.882861 44 H 7.112344 2.106062 2.154552 11.856286 5.001942 45 H 4.121814 8.289239 9.907644 5.642993 7.159993 46 H 2.464391 5.811485 7.973176 5.660414 4.874882 47 H 5.861634 9.677294 11.439210 3.502162 8.946927 48 H 4.859145 7.677993 9.828599 3.502669 7.267328 11 12 13 14 15 11 C 0.000000 12 C 2.561520 0.000000 13 C 2.542898 2.545007 0.000000 14 C 1.539868 3.930579 3.090313 0.000000 15 C 1.512641 2.933942 3.901185 2.499182 0.000000 16 C 3.171376 3.120380 1.398480 3.830863 4.512323 17 C 3.595516 3.656047 1.400618 3.660300 4.953166 18 C 3.695005 4.486856 5.952164 4.305433 2.232471 19 C 4.455616 4.424767 2.458313 4.853498 5.852955 20 C 4.771003 4.823727 2.447825 4.713455 6.206695 21 C 4.946212 2.546859 3.675966 6.176078 5.475019 22 C 3.934125 4.642621 6.243928 4.769989 2.452328 23 C 5.093834 5.107564 2.803737 5.200896 6.559764 24 C 4.962721 5.601148 7.087958 5.365544 3.598105 25 C 5.687630 3.498764 4.299373 6.632612 6.185252 26 C 6.197944 6.733331 8.383906 6.649056 4.749576 27 C 5.245177 5.859327 7.106613 5.412199 4.137847 28 C 7.392126 7.861349 9.489634 7.728804 5.999417 29 C 6.610414 7.124196 8.377457 6.689555 5.526254 30 C 7.576766 8.039451 9.494188 7.753374 6.331582 31 C 8.953699 9.361470 10.794836 9.063095 7.744637 32 H 1.093017 2.828188 2.647492 2.153486 2.110634 33 H 2.802362 1.091792 3.480833 4.169050 2.592771 34 H 2.786049 1.089036 2.834798 4.261381 3.162804 35 H 2.176665 4.217965 3.560971 1.090722 2.764578 36 H 2.180653 4.265814 2.718168 1.092624 3.454280 37 H 2.170630 4.724877 4.031884 1.093245 2.722536 38 H 3.239448 2.427674 2.753010 3.809569 3.776084 39 H 3.791216 3.890272 2.135273 3.684443 4.987708 40 H 5.161618 5.107974 3.433452 5.623182 6.487965 41 H 5.656335 5.730140 3.432561 5.424116 7.066226 42 H 5.137847 2.884473 3.975465 6.451867 5.662898 43 H 4.967797 5.528351 7.248565 5.805582 3.511769 44 H 6.536426 4.482748 5.101455 7.351780 7.021093 45 H 6.385623 6.904668 8.649937 6.957433 4.881254 46 H 4.594060 5.271385 6.267173 4.649659 3.731476 47 H 8.330762 8.757756 10.470672 8.704562 6.895211 48 H 7.071022 7.556939 8.625876 7.015228 6.154490 16 17 18 19 20 16 C 0.000000 17 C 2.375997 0.000000 18 C 6.680635 6.871058 0.000000 19 C 1.387784 2.791054 8.042389 0.000000 20 C 2.762543 1.394922 8.206824 2.430545 0.000000 21 C 3.832985 4.349600 6.860816 4.599566 5.043775 22 C 6.704208 7.352555 1.374901 8.056490 8.617554 23 C 2.371183 2.391583 8.696412 1.389533 1.388687 24 C 7.955563 7.851788 1.474241 9.310519 9.222710 25 C 4.979209 4.409488 7.280889 5.664330 5.155233 26 C 9.169290 9.211225 2.517356 10.538451 10.579161 27 C 8.160847 7.637908 2.491346 9.467184 9.012441 28 C 10.367279 10.208245 3.789852 11.729561 11.589814 29 C 9.483313 8.807865 3.773537 10.773212 10.172947 30 C 10.515971 10.034994 4.287091 11.844100 11.413011 31 C 11.863222 11.254373 5.718525 13.177334 12.623282 32 H 2.750530 3.875539 4.322249 3.984379 4.844246 33 H 4.150705 4.513244 3.658032 5.485842 5.770724 34 H 2.899210 4.129554 4.834864 4.175002 5.123411 35 H 4.565439 3.869905 4.131446 5.586505 5.018221 36 H 3.363795 3.040033 5.372911 4.149656 3.879300 37 H 4.544799 4.663596 4.312839 5.509931 5.608009 38 H 4.046268 2.921494 4.972572 5.106381 4.246456 39 H 3.357168 1.083061 6.672966 3.874076 2.149058 40 H 2.155441 3.873988 8.687576 1.082996 3.416606 41 H 3.846277 2.168098 8.978525 3.405813 1.083818 42 H 3.758013 4.831669 7.138319 4.450266 5.403181 43 H 7.626153 8.394264 2.219598 8.966735 9.645512 44 H 5.869626 4.969299 7.982272 6.455141 5.625777 45 H 9.291054 9.600707 2.749836 10.662252 10.942653 46 H 7.404404 6.684301 2.681070 8.665947 8.046899 47 H 11.295469 11.235563 4.663582 12.666418 12.615930 48 H 9.822343 8.889783 4.640177 11.058292 10.222419 21 22 23 24 25 21 C 0.000000 22 C 6.943611 0.000000 23 C 5.130663 8.900002 0.000000 24 C 7.837081 2.544356 9.852413 0.000000 25 C 2.099227 7.726383 5.716097 7.952519 0.000000 26 C 8.876173 3.034004 11.155652 1.407335 9.062658 27 C 7.997848 3.787407 9.817755 1.406705 7.757262 28 C 9.906201 4.420450 12.263399 2.432199 9.876419 29 C 9.124485 4.971483 11.054709 2.432779 8.688610 30 C 10.025526 5.233450 12.225116 2.813008 9.711916 31 C 11.246477 6.641176 13.498102 4.244459 10.780504 32 H 4.990058 4.226795 4.861097 5.705630 6.084229 33 H 3.204364 3.880283 6.150159 4.677840 3.884189 34 H 2.655201 4.679817 5.113836 6.091160 4.152928 35 H 6.455806 4.891576 5.747949 4.941868 6.582831 36 H 6.208525 5.794253 4.341244 6.431195 6.653837 37 H 7.054874 4.628395 5.957277 5.384246 7.647262 38 H 3.702155 5.725713 5.152770 5.655419 3.169472 39 H 4.720288 7.344265 3.376316 7.484963 4.334487 40 H 5.114265 8.550606 2.165318 10.019965 6.414312 41 H 5.821473 9.491561 2.147168 9.899099 5.617000 42 H 1.080707 7.015294 5.214362 8.231207 3.158093 43 H 7.691378 1.079843 9.873195 2.951883 8.542169 44 H 3.144094 8.541876 6.318717 8.511366 1.081192 45 H 9.030720 2.735903 11.397344 2.167932 9.444379 46 H 7.403299 4.055137 8.918255 2.150469 7.058436 47 H 10.753586 5.077949 13.250954 3.414163 10.783420 48 H 9.447253 5.912755 11.208151 3.415019 8.784743 26 27 28 29 30 26 C 0.000000 27 C 2.419195 0.000000 28 C 1.387589 2.794265 0.000000 29 C 2.794898 1.388590 2.431756 0.000000 30 C 2.418752 2.418236 1.406715 1.405456 0.000000 31 C 3.727248 3.727648 2.459341 2.459158 1.431451 32 H 6.831108 6.161301 8.101703 7.543553 8.420708 33 H 5.753769 4.993962 6.856480 6.230367 7.069102 34 H 7.117979 6.551357 8.336292 7.856616 8.670289 35 H 6.285994 4.733290 7.231309 5.924746 7.082990 36 H 7.731072 6.404632 8.796205 7.651034 8.768174 37 H 6.552825 5.579578 7.656533 6.838397 7.787881 38 H 6.978712 5.310897 7.832221 6.383871 7.579242 39 H 8.873916 7.091963 9.763335 8.169417 9.456127 40 H 11.188903 10.285500 12.428982 11.619079 12.633748 41 H 11.281083 9.558950 12.219619 10.642466 11.935486 42 H 9.202887 8.552559 10.313562 9.735793 10.563379 43 H 2.923344 4.331222 4.262693 5.333478 5.311792 44 H 9.618354 8.166248 10.318687 8.974104 10.028208 45 H 1.084336 3.408952 2.131684 3.879134 3.393964 46 H 3.398059 1.083130 3.877351 2.147235 3.402184 47 H 2.148143 3.878608 1.084347 3.414431 2.162352 48 H 3.879382 2.149715 3.414570 1.084488 2.161029 31 32 33 34 35 31 C 0.000000 32 H 9.823733 0.000000 33 H 8.387152 3.253682 0.000000 34 H 10.031212 2.624559 1.777913 0.000000 35 H 8.328007 3.063777 4.292806 4.775897 0.000000 36 H 10.051984 2.499662 4.737108 4.549182 1.775341 37 H 9.101960 2.477893 4.869094 4.902108 1.773608 38 H 8.745612 4.050713 2.622902 3.475652 3.514646 39 H 10.606628 4.337980 4.556706 4.591305 3.577447 40 H 13.993830 4.506546 6.160037 4.655267 6.452191 41 H 13.083386 5.824333 6.625369 6.122345 5.582127 42 H 11.830803 4.954511 3.585576 2.555447 6.887994 43 H 6.649013 5.159475 4.729297 5.470648 5.943685 44 H 10.998167 7.017094 4.780975 5.205511 7.182595 45 H 4.589064 6.864606 5.940724 7.129247 6.753477 46 H 4.603540 5.596385 4.527575 6.057943 3.869262 47 H 2.682165 8.978489 7.733781 9.167889 8.252578 48 H 2.681944 8.070652 6.728840 8.382880 6.135151 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.018462 4.842701 0.000000 39 H 3.205665 4.743888 2.432721 0.000000 40 H 4.946214 6.148760 6.084310 4.956984 0.000000 41 H 4.553348 6.318752 4.793247 2.498919 4.304729 42 H 6.468617 7.230346 4.530781 5.380002 4.749171 43 H 6.824420 5.581434 6.726727 8.407236 9.392901 44 H 7.345151 8.397421 3.696090 4.729954 7.240415 45 H 8.042781 6.770846 7.497517 9.374903 11.223777 46 H 5.572243 4.959500 4.417527 6.081924 9.536972 47 H 9.782813 8.573887 8.855884 10.817496 13.327650 48 H 7.894418 7.245661 6.474529 8.145275 11.962323 41 42 43 44 45 41 H 0.000000 42 H 6.270313 0.000000 43 H 10.538379 7.691717 0.000000 44 H 5.902540 4.174105 9.359109 0.000000 45 H 11.715813 9.235398 2.258086 10.082205 0.000000 46 H 8.546265 8.020664 4.805661 7.444107 4.302904 47 H 13.267755 11.113799 4.708808 11.231605 2.452860 48 H 10.588319 10.147148 6.355228 8.952223 4.963597 46 47 48 46 H 0.000000 47 H 4.961698 0.000000 48 H 2.478271 4.310816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689743 0.0620878 0.0589378 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2338867684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000010 -0.000094 0.000092 Rot= 1.000000 -0.000060 -0.000012 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3703 2029. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369004 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020503 0.000001297 -0.000062324 2 9 -0.000005918 0.000000940 -0.000002487 3 9 0.000003965 -0.000000135 0.000005547 4 8 0.000015694 0.000002021 -0.000008882 5 7 0.000011620 0.000008560 0.000035354 6 7 0.000035093 -0.000007100 0.000007501 7 7 0.000017296 0.000000665 -0.000036660 8 7 0.000038975 -0.000023509 -0.000002685 9 7 -0.000027660 -0.000008664 0.000013078 10 6 -0.000020776 -0.000015376 0.000042799 11 6 0.000001370 0.000011306 -0.000028036 12 6 0.000005804 0.000007362 -0.000011957 13 6 0.000001241 0.000017185 -0.000084591 14 6 0.000004864 -0.000012929 -0.000029358 15 6 -0.000008628 -0.000014470 0.000092623 16 6 -0.000033664 -0.000018397 0.000045829 17 6 0.000012201 0.000003693 0.000018144 18 6 -0.000049305 -0.000001882 -0.000023459 19 6 0.000023307 0.000000768 0.000019172 20 6 -0.000030635 -0.000009422 0.000017406 21 6 -0.000023602 -0.000007224 -0.000013224 22 6 0.000026332 0.000000140 0.000021436 23 6 0.000012229 0.000013837 -0.000039396 24 6 0.000030518 0.000000933 0.000003002 25 6 -0.000039287 0.000005846 0.000040176 26 6 0.000018307 0.000008701 -0.000014376 27 6 -0.000004908 0.000011718 -0.000034749 28 6 -0.000036476 -0.000013400 0.000013546 29 6 0.000001486 -0.000007251 0.000030160 30 6 -0.000002622 0.000004521 -0.000017606 31 6 0.000030759 0.000019417 -0.000016250 32 1 0.000013567 -0.000007377 0.000004163 33 1 0.000000791 0.000001432 -0.000000597 34 1 -0.000008577 -0.000001815 -0.000001671 35 1 -0.000003654 0.000005863 0.000008381 36 1 0.000000618 0.000001514 -0.000002426 37 1 -0.000003708 0.000001674 -0.000004465 38 1 -0.000002144 0.000012514 0.000000920 39 1 0.000009748 0.000003366 0.000007723 40 1 -0.000004482 -0.000004091 -0.000003254 41 1 -0.000003595 0.000003716 0.000000093 42 1 -0.000002262 0.000002953 0.000009949 43 1 0.000010494 -0.000000697 -0.000007164 44 1 0.000001782 -0.000000040 0.000004629 45 1 -0.000005343 -0.000006502 0.000008144 46 1 0.000002963 0.000001379 0.000003946 47 1 0.000007711 0.000000112 0.000001611 48 1 -0.000000987 0.000006845 -0.000009717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092623 RMS 0.000020183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048450 RMS 0.000009628 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.54D-07 DEPred=-9.86D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.02D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00243 0.00353 0.00366 0.00625 Eigenvalues --- 0.00737 0.00957 0.01238 0.01375 0.01466 Eigenvalues --- 0.01647 0.01739 0.01791 0.01945 0.02003 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02400 0.02411 0.02445 0.02897 0.03474 Eigenvalues --- 0.03762 0.04662 0.04834 0.05004 0.05275 Eigenvalues --- 0.05509 0.05616 0.05626 0.05819 0.06241 Eigenvalues --- 0.07067 0.07958 0.08129 0.09387 0.12871 Eigenvalues --- 0.14899 0.15932 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16082 0.16134 0.16253 0.17190 Eigenvalues --- 0.17701 0.18990 0.19159 0.21881 0.22091 Eigenvalues --- 0.22482 0.22923 0.23565 0.23617 0.24065 Eigenvalues --- 0.24250 0.24741 0.24831 0.24989 0.25004 Eigenvalues --- 0.25047 0.25364 0.25694 0.25839 0.26078 Eigenvalues --- 0.26710 0.27144 0.27891 0.28554 0.30495 Eigenvalues --- 0.30976 0.32268 0.32677 0.33573 0.34429 Eigenvalues --- 0.34520 0.34620 0.34672 0.34824 0.35086 Eigenvalues --- 0.35364 0.35436 0.35472 0.35531 0.35541 Eigenvalues --- 0.35620 0.35637 0.35900 0.35914 0.36167 Eigenvalues --- 0.36237 0.40398 0.40776 0.41123 0.41541 Eigenvalues --- 0.41989 0.42449 0.43635 0.44808 0.45449 Eigenvalues --- 0.45833 0.46164 0.46607 0.46993 0.47090 Eigenvalues --- 0.47482 0.47860 0.48414 0.50763 0.51113 Eigenvalues --- 0.51792 0.53375 0.53980 0.55533 0.60227 Eigenvalues --- 0.62170 0.65917 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.36831832D-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: 1.21907 0.32781 -0.98161 0.43473 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147538 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33844 -0.00005 -0.00006 -0.00014 -0.00020 3.33824 R2 3.25759 0.00002 0.00001 0.00005 0.00006 3.25765 R3 2.57296 -0.00000 -0.00001 -0.00001 -0.00003 2.57294 R4 2.54974 -0.00001 0.00003 -0.00000 0.00003 2.54976 R5 2.67562 0.00002 0.00004 0.00004 0.00008 2.67570 R6 1.84889 0.00001 0.00000 0.00002 0.00002 1.84891 R7 2.57530 0.00003 0.00005 0.00002 0.00008 2.57537 R8 2.75629 -0.00001 -0.00001 -0.00000 -0.00001 2.75628 R9 2.54551 -0.00000 -0.00003 -0.00000 -0.00003 2.54549 R10 2.45660 0.00001 -0.00000 0.00003 0.00003 2.45663 R11 2.61764 -0.00003 -0.00002 -0.00006 -0.00007 2.61757 R12 2.50758 0.00001 0.00001 0.00002 0.00002 2.50761 R13 2.50975 -0.00003 0.00001 -0.00003 -0.00003 2.50972 R14 2.56836 -0.00003 -0.00002 -0.00004 -0.00007 2.56829 R15 2.20060 -0.00003 -0.00001 -0.00001 -0.00003 2.20058 R16 2.97105 0.00002 -0.00001 0.00001 -0.00000 2.97105 R17 2.93943 -0.00001 -0.00002 0.00000 -0.00002 2.93942 R18 2.91492 0.00002 -0.00002 0.00002 0.00001 2.91493 R19 2.90993 0.00002 0.00001 0.00003 0.00004 2.90997 R20 2.85848 0.00002 0.00003 0.00003 0.00006 2.85853 R21 2.06550 -0.00000 0.00001 0.00001 0.00002 2.06552 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06319 R23 2.05798 0.00000 0.00001 0.00000 0.00001 2.05799 R24 2.64274 0.00005 0.00003 0.00006 0.00009 2.64284 R25 2.64679 -0.00003 -0.00003 -0.00004 -0.00007 2.64671 R26 2.06117 -0.00001 -0.00001 -0.00002 -0.00003 2.06114 R27 2.06476 -0.00000 0.00000 0.00000 0.00001 2.06477 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62253 -0.00002 0.00001 -0.00003 -0.00002 2.62251 R30 2.63602 0.00002 0.00002 0.00003 0.00005 2.63606 R31 2.04669 0.00000 0.00000 0.00000 0.00001 2.04669 R32 2.59819 0.00001 0.00001 0.00001 0.00002 2.59821 R33 2.78591 0.00002 0.00000 0.00003 0.00004 2.78595 R34 2.62584 0.00002 -0.00001 0.00003 0.00002 2.62586 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62424 -0.00002 -0.00002 -0.00004 -0.00006 2.62418 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00001 0.00001 0.00001 2.04225 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.65948 -0.00001 -0.00000 -0.00001 -0.00002 2.65946 R41 2.65829 0.00002 -0.00001 0.00001 0.00001 2.65829 R42 2.04316 0.00000 0.00001 -0.00000 0.00000 2.04316 R43 2.62216 -0.00002 -0.00002 -0.00003 -0.00004 2.62212 R44 2.04910 0.00001 0.00001 0.00002 0.00003 2.04913 R45 2.62405 -0.00001 0.00000 -0.00000 0.00000 2.62406 R46 2.04682 -0.00001 -0.00000 -0.00001 -0.00001 2.04681 R47 2.65831 0.00001 -0.00000 0.00002 0.00001 2.65832 R48 2.04912 0.00001 0.00001 0.00001 0.00002 2.04914 R49 2.65593 -0.00001 -0.00001 -0.00001 -0.00003 2.65590 R50 2.04939 0.00001 0.00001 0.00001 0.00002 2.04941 R51 2.70505 0.00001 0.00001 0.00001 0.00002 2.70507 A1 1.55788 0.00001 0.00001 0.00003 0.00005 1.55792 A2 1.87565 0.00000 0.00004 -0.00002 0.00002 1.87566 A3 2.10122 0.00001 -0.00003 0.00002 -0.00001 2.10121 A4 1.90665 0.00000 -0.00000 0.00002 0.00002 1.90667 A5 2.27519 -0.00001 0.00002 -0.00005 -0.00003 2.27516 A6 1.96259 0.00001 0.00001 0.00001 0.00002 1.96261 A7 1.79295 -0.00002 0.00000 -0.00006 -0.00006 1.79289 A8 1.79303 0.00002 0.00004 -0.00001 0.00003 1.79306 A9 1.87068 -0.00001 0.00000 -0.00006 -0.00006 1.87063 A10 1.90423 -0.00001 -0.00005 -0.00004 -0.00009 1.90414 A11 1.93050 0.00000 -0.00005 -0.00000 -0.00005 1.93045 A12 1.91924 0.00001 0.00005 0.00005 0.00010 1.91934 A13 1.91028 0.00001 0.00006 0.00001 0.00007 1.91035 A14 1.92807 -0.00000 -0.00001 0.00004 0.00002 1.92809 A15 1.94562 -0.00001 -0.00002 -0.00003 -0.00005 1.94557 A16 1.97973 0.00001 0.00004 0.00001 0.00005 1.97978 A17 1.85167 0.00001 0.00005 0.00004 0.00008 1.85175 A18 1.91834 0.00000 0.00000 0.00002 0.00002 1.91836 A19 1.89478 0.00000 -0.00001 0.00001 -0.00000 1.89478 A20 1.86916 -0.00001 -0.00005 -0.00005 -0.00011 1.86905 A21 1.95457 -0.00000 -0.00002 0.00004 0.00002 1.95459 A22 1.88912 0.00000 -0.00004 0.00003 -0.00001 1.88912 A23 1.87318 -0.00001 0.00002 -0.00008 -0.00006 1.87312 A24 1.89726 0.00000 0.00000 0.00001 0.00001 1.89728 A25 1.94226 -0.00000 0.00001 -0.00003 -0.00002 1.94224 A26 1.90631 0.00000 0.00003 0.00002 0.00005 1.90636 A27 2.14569 -0.00001 -0.00004 -0.00005 -0.00009 2.14561 A28 2.10990 0.00000 0.00001 0.00002 0.00004 2.10993 A29 2.02759 0.00001 0.00003 0.00002 0.00005 2.02764 A30 1.92878 -0.00001 -0.00003 -0.00005 -0.00008 1.92871 A31 1.93233 0.00000 -0.00000 -0.00000 -0.00000 1.93233 A32 1.91787 0.00000 0.00002 0.00001 0.00003 1.91790 A33 1.89901 0.00000 0.00000 0.00002 0.00002 1.89903 A34 1.89550 0.00001 0.00001 0.00002 0.00003 1.89553 A35 1.88947 -0.00000 0.00000 0.00000 0.00001 1.88947 A36 1.97865 -0.00000 -0.00000 -0.00000 -0.00000 1.97865 A37 2.10619 0.00003 -0.00000 0.00009 0.00009 2.10628 A38 2.19771 -0.00003 0.00000 -0.00009 -0.00009 2.19762 A39 2.08123 0.00001 0.00001 0.00001 0.00002 2.08125 A40 2.04052 0.00000 0.00001 0.00002 0.00004 2.04056 A41 2.16143 -0.00001 -0.00002 -0.00003 -0.00006 2.16138 A42 2.13342 -0.00000 -0.00001 -0.00001 -0.00002 2.13340 A43 2.05960 -0.00001 -0.00002 -0.00004 -0.00007 2.05953 A44 2.09014 0.00001 0.00004 0.00005 0.00009 2.09022 A45 1.99845 0.00000 -0.00001 0.00001 0.00001 1.99846 A46 2.07730 0.00001 -0.00001 0.00002 0.00002 2.07732 A47 2.20743 -0.00001 0.00001 -0.00004 -0.00002 2.20741 A48 2.04636 0.00000 -0.00001 0.00000 -0.00001 2.04635 A49 2.11143 0.00001 -0.00001 0.00003 0.00002 2.11146 A50 2.12539 -0.00001 0.00002 -0.00004 -0.00001 2.12538 A51 2.06727 -0.00000 -0.00001 -0.00001 -0.00001 2.06726 A52 2.12070 0.00000 0.00000 0.00001 0.00001 2.12071 A53 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92919 -0.00001 -0.00002 -0.00001 -0.00002 1.92917 A55 2.14354 0.00001 0.00004 0.00003 0.00007 2.14361 A56 2.21044 -0.00000 -0.00002 -0.00003 -0.00005 2.21039 A57 1.92718 -0.00002 -0.00002 -0.00005 -0.00007 1.92711 A58 2.10387 0.00002 0.00002 0.00007 0.00009 2.10396 A59 2.25214 -0.00000 -0.00000 -0.00001 -0.00002 2.25212 A60 2.06874 -0.00001 -0.00002 -0.00003 -0.00005 2.06869 A61 2.08416 0.00000 -0.00001 0.00002 0.00000 2.08416 A62 2.13028 0.00001 0.00003 0.00002 0.00005 2.13033 A63 2.12482 -0.00002 -0.00000 -0.00003 -0.00003 2.12478 A64 2.08905 0.00001 0.00001 0.00002 0.00003 2.08908 A65 2.06932 0.00001 -0.00001 0.00002 0.00001 2.06932 A66 2.00292 0.00001 -0.00002 0.00005 0.00002 2.00295 A67 2.12322 -0.00001 0.00002 -0.00005 -0.00003 2.12319 A68 2.15704 0.00000 0.00000 -0.00000 0.00000 2.15704 A69 2.11127 -0.00000 0.00001 -0.00001 0.00000 2.11127 A70 2.10104 -0.00000 0.00000 -0.00003 -0.00002 2.10102 A71 2.07087 0.00001 -0.00001 0.00003 0.00002 2.07089 A72 2.11165 -0.00001 -0.00001 -0.00003 -0.00003 2.11161 A73 2.07513 0.00000 0.00001 0.00000 0.00001 2.07514 A74 2.09641 0.00001 0.00000 0.00003 0.00003 2.09644 A75 2.09267 0.00000 0.00002 0.00001 0.00002 2.09270 A76 2.09773 0.00000 -0.00001 0.00001 0.00001 2.09773 A77 2.09278 -0.00000 -0.00001 -0.00002 -0.00003 2.09275 A78 2.09226 0.00001 0.00002 0.00002 0.00004 2.09230 A79 2.09864 -0.00000 -0.00002 -0.00001 -0.00003 2.09861 A80 2.09228 -0.00000 -0.00000 -0.00001 -0.00001 2.09227 A81 2.08921 -0.00000 -0.00003 -0.00001 -0.00004 2.08916 A82 2.09635 0.00000 0.00002 0.00001 0.00003 2.09638 A83 2.09763 0.00000 0.00001 0.00001 0.00002 2.09765 A84 3.14149 -0.00000 -0.00001 0.00003 0.00002 3.14151 A85 3.14122 0.00000 -0.00008 0.00022 0.00014 3.14135 D1 0.00660 0.00000 0.00006 0.00014 0.00020 0.00680 D2 3.11221 0.00000 0.00006 -0.00001 0.00005 3.11225 D3 -0.00328 -0.00000 -0.00003 -0.00009 -0.00013 -0.00341 D4 3.13658 -0.00000 0.00018 -0.00002 0.00016 3.13674 D5 -2.79888 -0.00000 0.00037 -0.00025 0.00012 -2.79876 D6 -0.72136 0.00001 0.00040 -0.00025 0.00016 -0.72120 D7 1.40294 -0.00000 0.00033 -0.00023 0.00010 1.40304 D8 3.12325 -0.00000 -0.00042 -0.00006 -0.00048 3.12277 D9 -0.00237 0.00000 0.00007 0.00015 0.00021 -0.00216 D10 -0.98777 0.00000 -0.00016 0.00013 -0.00003 -0.98780 D11 1.10341 0.00000 -0.00019 0.00019 -0.00000 1.10341 D12 -3.12428 0.00001 -0.00017 0.00019 0.00002 -3.12425 D13 2.13404 -0.00000 -0.00076 -0.00013 -0.00089 2.13315 D14 -2.05796 -0.00000 -0.00080 -0.00007 -0.00087 -2.05883 D15 -0.00247 -0.00000 -0.00077 -0.00007 -0.00084 -0.00331 D16 -0.00234 -0.00001 0.00004 -0.00045 -0.00040 -0.00275 D17 -3.13819 0.00000 0.00003 0.00001 0.00005 -3.13814 D18 -3.12586 -0.00000 0.00059 -0.00021 0.00038 -3.12548 D19 0.02148 0.00001 0.00058 0.00025 0.00083 0.02232 D20 -0.00798 -0.00000 -0.00007 -0.00014 -0.00021 -0.00819 D21 -3.11135 -0.00000 -0.00007 0.00002 -0.00005 -3.11140 D22 0.00548 0.00000 0.00004 0.00007 0.00011 0.00559 D23 -3.13475 -0.00000 -0.00007 -0.00000 -0.00007 -3.13482 D24 0.00644 0.00000 -0.00016 0.00020 0.00004 0.00648 D25 -3.13947 -0.00000 -0.00001 -0.00015 -0.00016 -3.13963 D26 0.00584 0.00001 -0.00013 0.00052 0.00040 0.00623 D27 3.14140 -0.00000 -0.00012 0.00004 -0.00007 3.14133 D28 -0.00783 -0.00000 0.00018 -0.00045 -0.00027 -0.00810 D29 3.13818 -0.00000 0.00003 -0.00010 -0.00007 3.13811 D30 -0.92771 -0.00000 0.00006 -0.00012 -0.00006 -0.92778 D31 1.24883 -0.00000 0.00008 -0.00011 -0.00004 1.24880 D32 -2.98729 -0.00000 0.00006 -0.00015 -0.00008 -2.98738 D33 -2.99554 0.00000 0.00009 -0.00007 0.00002 -2.99552 D34 -0.81899 0.00001 0.00011 -0.00006 0.00005 -0.81894 D35 1.22807 0.00000 0.00009 -0.00009 -0.00000 1.22807 D36 1.16661 -0.00000 0.00004 -0.00015 -0.00011 1.16649 D37 -2.94003 0.00000 0.00006 -0.00014 -0.00009 -2.94012 D38 -0.89297 -0.00000 0.00004 -0.00018 -0.00014 -0.89311 D39 1.14706 0.00001 -0.00005 0.00014 0.00008 1.14714 D40 -0.93935 0.00000 0.00001 0.00006 0.00007 -0.93928 D41 -3.03947 -0.00000 -0.00003 0.00004 0.00001 -3.03947 D42 -3.08909 -0.00000 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-3.12124 D61 1.05630 0.00000 0.00015 0.00020 0.00036 1.05666 D62 -1.03001 0.00000 0.00014 0.00019 0.00033 -1.02968 D63 1.96211 0.00000 0.00001 -0.00027 -0.00026 1.96185 D64 -1.22028 -0.00000 0.00001 -0.00044 -0.00043 -1.22071 D65 -2.12988 -0.00000 0.00001 -0.00028 -0.00027 -2.13015 D66 0.97092 -0.00001 0.00002 -0.00046 -0.00044 0.97048 D67 -0.07472 -0.00000 -0.00003 -0.00029 -0.00032 -0.07504 D68 3.02608 -0.00001 -0.00003 -0.00046 -0.00049 3.02558 D69 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D70 3.14107 -0.00000 -0.00002 -0.00003 -0.00005 3.14102 D71 3.13578 0.00000 0.00005 0.00006 0.00011 3.13589 D72 -0.00479 0.00000 0.00003 0.00002 0.00005 -0.00473 D73 -3.14143 0.00000 0.00003 0.00003 0.00006 -3.14137 D74 0.00760 0.00000 0.00004 0.00002 0.00006 0.00766 D75 0.00433 -0.00000 -0.00003 -0.00002 -0.00005 0.00428 D76 -3.12983 -0.00000 -0.00001 -0.00003 -0.00005 -3.12987 D77 -3.13871 -0.00000 -0.00003 -0.00004 -0.00007 -3.13878 D78 0.00305 -0.00000 -0.00003 -0.00005 -0.00008 0.00297 D79 0.00188 -0.00000 -0.00002 -0.00001 -0.00002 0.00186 D80 -3.13955 -0.00000 -0.00001 -0.00001 -0.00003 -3.13958 D81 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D82 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D83 3.13294 0.00000 -0.00001 0.00002 0.00001 3.13295 D84 -0.00729 -0.00000 -0.00001 0.00000 -0.00001 -0.00730 D85 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00032 D86 -3.14002 -0.00000 -0.00023 -0.00004 -0.00028 -3.14030 D87 3.13975 0.00000 0.00013 0.00011 0.00024 3.13999 D88 0.00008 0.00000 -0.00011 0.00003 -0.00008 0.00001 D89 -3.09061 -0.00000 -0.00217 0.00004 -0.00212 -3.09274 D90 0.05150 -0.00000 -0.00216 0.00005 -0.00211 0.04939 D91 0.05253 -0.00000 -0.00230 -0.00004 -0.00233 0.05019 D92 -3.08854 -0.00000 -0.00229 -0.00003 -0.00232 -3.09086 D93 -3.14133 -0.00000 0.00001 -0.00000 0.00001 -3.14132 D94 0.00172 -0.00000 -0.00001 -0.00001 -0.00001 0.00171 D95 0.00010 -0.00000 0.00001 0.00000 0.00001 0.00011 D96 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D97 3.14097 0.00000 -0.00000 0.00000 -0.00000 3.14097 D98 -0.00209 0.00000 0.00001 0.00001 0.00002 -0.00207 D99 -0.00197 0.00000 0.00000 0.00002 0.00002 -0.00195 D100 3.13815 0.00000 0.00002 0.00002 0.00004 3.13819 D101 -3.13912 -0.00000 -0.00011 0.00001 -0.00011 -3.13923 D102 0.00621 -0.00000 -0.00027 0.00002 -0.00026 0.00595 D103 0.00196 -0.00000 -0.00012 -0.00000 -0.00012 0.00183 D104 -3.13590 -0.00000 -0.00028 0.00001 -0.00027 -3.13617 D105 3.13963 0.00000 0.00009 -0.00001 0.00008 3.13971 D106 -0.00034 -0.00000 0.00006 -0.00001 0.00005 -0.00029 D107 -0.00145 0.00000 0.00009 0.00000 0.00010 -0.00136 D108 -3.14143 -0.00000 0.00007 -0.00000 0.00006 -3.14137 D109 -0.00117 0.00000 0.00007 0.00001 0.00008 -0.00109 D110 -3.14091 -0.00000 -0.00002 -0.00000 -0.00002 -3.14093 D111 3.13675 0.00000 0.00022 -0.00000 0.00022 3.13698 D112 -0.00299 -0.00000 0.00014 -0.00001 0.00012 -0.00286 D113 0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00014 D114 -3.14065 -0.00000 -0.00004 0.00000 -0.00004 -3.14069 D115 3.14012 -0.00000 0.00001 -0.00000 0.00001 3.14013 D116 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D117 -0.00016 -0.00000 0.00002 -0.00001 0.00000 -0.00016 D118 -3.14131 -0.00000 -0.00003 -0.00002 -0.00004 -3.14135 D119 3.13958 0.00000 0.00010 -0.00000 0.00010 3.13968 D120 -0.00156 -0.00000 0.00006 -0.00001 0.00006 -0.00151 D121 0.00066 0.00000 -0.00004 0.00001 -0.00003 0.00063 D122 -3.14138 0.00000 -0.00000 0.00002 0.00002 -3.14136 D123 3.14147 0.00000 -0.00002 0.00001 -0.00001 3.14146 D124 -0.00056 0.00000 0.00003 0.00001 0.00003 -0.00053 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009694 0.000006 NO RMS Displacement 0.001475 0.000004 NO Predicted change in Energy=-6.420312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764409 -1.780921 2.571759 2 9 0 -3.577729 -1.139461 1.743121 3 9 0 -7.049610 -1.127607 -1.420418 4 8 0 -0.882490 0.273882 -1.279888 5 7 0 -2.121806 2.064624 0.712010 6 7 0 1.551399 -1.020734 0.240436 7 7 0 -1.798314 2.770875 -0.407751 8 7 0 -3.446758 3.818834 0.733753 9 7 0 8.667435 0.998828 -1.656652 10 6 0 -1.573659 -0.217717 -0.146113 11 6 0 -0.893327 -1.575768 0.259710 12 6 0 -1.443061 0.809565 1.014546 13 6 0 -3.058512 -0.466992 -0.481403 14 6 0 -0.818111 -2.547045 -0.932861 15 6 0 0.479805 -1.401930 0.870007 16 6 0 -3.987551 -0.910973 0.464987 17 6 0 -3.547737 -0.259345 -1.777230 18 6 0 2.665988 -0.992659 1.062363 19 6 0 -5.327098 -1.140572 0.184254 20 6 0 -4.884695 -0.475644 -2.111342 21 6 0 -3.104915 2.705930 1.372818 22 6 0 2.426349 -1.374204 2.361355 23 6 0 -5.752092 -0.912860 -1.118956 24 6 0 3.960932 -0.571654 0.497277 25 6 0 -2.624186 3.807803 -0.348078 26 6 0 5.140578 -0.577367 1.264723 27 6 0 4.032477 -0.150331 -0.842945 28 6 0 6.350456 -0.175106 0.717257 29 6 0 5.237613 0.253904 -1.401893 30 6 0 6.408161 0.244866 -0.624071 31 6 0 7.653969 0.660509 -1.193538 32 1 0 -1.532855 -2.017332 1.028301 33 1 0 -0.384589 1.023629 1.175242 34 1 0 -1.874439 0.421615 1.936187 35 1 0 -0.169208 -2.145624 -1.712240 36 1 0 -1.811227 -2.718337 -1.355013 37 1 0 -0.415011 -3.508718 -0.604415 38 1 0 -1.072194 1.231356 -1.347147 39 1 0 -2.850992 0.073983 -2.536483 40 1 0 -6.007293 -1.482921 0.954328 41 1 0 -5.250632 -0.311399 -3.118203 42 1 0 -3.527210 2.336946 2.296647 43 1 0 3.115941 -1.437136 3.189945 44 1 0 -2.625183 4.576767 -1.108128 45 1 0 5.120131 -0.901300 2.299358 46 1 0 3.127797 -0.143598 -1.438487 47 1 0 7.251869 -0.185090 1.319905 48 1 0 5.278771 0.577241 -2.436252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466796 0.000000 3 F 8.799045 4.697029 0.000000 4 O 4.665798 4.289572 6.325922 0.000000 5 N 5.155300 3.667296 6.246666 2.951324 0.000000 6 N 2.575326 5.346036 8.760548 3.148210 4.820191 7 N 6.013641 4.804508 6.618139 2.798987 1.362829 8 N 7.243580 5.061687 6.487548 4.816316 2.198459 9 N 9.384257 12.887000 15.862000 9.584810 11.097487 10 C 3.911137 2.904327 5.695419 1.415920 2.499183 11 C 2.852322 3.097884 6.397148 2.406592 3.868615 12 C 3.742787 2.980995 6.412104 2.421905 1.458559 13 C 5.065859 2.381241 4.152954 2.433422 2.951394 14 C 3.920927 4.093612 6.409688 2.842921 5.066824 15 C 1.766520 4.158702 7.874858 3.047334 4.337089 16 C 5.270334 1.361539 3.602483 3.753647 3.520824 17 C 6.310586 3.628825 3.625508 2.763190 3.691940 18 C 2.552574 6.282434 10.028722 4.436436 5.691458 19 C 6.573940 2.343152 2.354185 4.888653 4.563518 20 C 7.453023 4.123796 2.364168 4.155808 4.696576 21 C 6.044912 3.892006 6.169180 4.229760 1.347013 22 C 1.723872 6.040386 10.205705 5.188762 5.935620 23 C 7.539210 3.601485 1.349277 5.014706 5.039525 24 C 3.997945 7.661980 11.190115 5.228000 6.632931 25 C 7.158342 5.455069 6.715099 4.048501 2.101153 26 C 4.723107 8.749496 12.494536 6.593710 7.747763 27 C 4.999930 8.098231 11.140072 4.952553 6.723029 28 C 6.100962 10.027523 13.602892 7.517026 8.763312 29 C 6.319809 9.462708 12.364658 6.121352 7.868186 30 C 6.794783 10.355576 13.550994 7.320146 8.823660 31 C 8.222170 11.747974 14.813645 8.545647 10.058252 32 H 2.777692 2.337335 6.101018 3.316681 4.136335 33 H 3.337058 3.898408 7.469121 2.614897 2.077541 34 H 3.495517 2.318497 6.359974 3.368816 2.063801 35 H 4.399692 4.956803 6.961426 2.559241 5.236011 36 H 4.788757 3.900233 5.474976 3.133939 5.219747 37 H 3.803208 4.596421 7.096017 3.870771 5.975639 38 H 5.273021 4.631224 6.426475 0.978401 2.456857 39 H 6.527322 4.507284 4.507529 2.343926 3.879055 40 H 6.968561 2.577391 2.617650 5.860178 5.266953 41 H 8.409274 5.207376 2.604801 4.775209 5.486854 42 H 5.954033 3.520561 6.182799 4.903302 2.135508 43 H 2.455615 6.854715 11.166453 6.236541 6.770264 44 H 8.090185 6.458500 7.225853 4.645567 3.142794 45 H 4.451994 8.718881 12.727551 7.086855 7.985113 46 H 4.934420 7.488554 10.224882 4.035077 6.087628 47 H 6.797128 10.879803 14.592121 8.552039 9.659013 48 H 7.142868 9.942425 12.487090 6.276173 8.178778 6 7 8 9 10 6 N 0.000000 7 N 5.100688 0.000000 8 N 6.974693 2.262436 0.000000 9 N 7.636462 10.687928 12.665707 0.000000 10 C 3.249652 3.008422 4.536122 10.423133 0.000000 11 C 2.507014 4.489745 5.987191 10.085096 1.572211 12 C 3.593887 2.448647 3.626203 10.459123 1.555472 13 C 4.698825 3.475242 4.471649 11.875507 1.542513 14 C 3.053003 5.432937 7.086029 10.152471 2.572080 15 C 1.299993 4.922885 6.533976 8.898591 2.579065 16 C 5.544586 4.371548 4.768204 12.972947 2.584748 17 C 5.536413 3.757417 4.790279 12.280389 2.561105 18 C 1.385158 6.021247 7.786149 6.883054 4.476109 19 C 6.879770 5.301151 5.332292 14.276307 3.879319 20 C 6.873956 4.792478 5.348342 13.639686 3.858965 21 C 6.070549 2.209491 1.328088 12.275183 3.633126 22 C 2.321374 6.534325 8.006879 7.792741 4.860547 23 C 7.429708 5.450511 5.579966 14.555632 4.346142 24 C 2.464446 6.720156 8.614301 5.408973 5.583092 25 C 6.410664 1.326968 1.359082 11.709116 4.165237 26 C 3.758716 7.883914 9.661824 4.843299 6.870282 27 C 2.843777 6.536128 8.612735 4.844122 5.649679 28 C 4.896263 8.737671 10.580039 3.518800 7.971124 29 C 4.232036 7.538417 9.627461 3.519018 6.942106 30 C 5.092863 8.589164 10.570542 2.595959 8.009486 31 C 6.490318 9.716829 11.701094 1.164495 9.328317 32 H 3.335650 5.005960 6.149034 10.970511 2.149309 33 H 2.966703 2.749064 4.169528 9.484692 2.168133 34 H 4.085622 3.319467 3.931810 11.152255 2.198906 35 H 2.835279 5.341127 7.231872 9.379602 2.853430 36 H 4.090791 5.570361 7.054964 11.122530 2.787648 37 H 3.281860 6.433156 8.042090 10.193919 3.518977 38 H 3.804677 1.944179 4.082124 9.747320 1.947758 39 H 5.318902 3.593446 5.007323 11.588943 2.725901 40 H 7.606384 6.137226 5.891825 15.110392 4.740130 41 H 7.619136 5.363345 5.928774 14.055797 4.728872 42 H 6.426063 3.239004 2.155251 12.889085 4.038532 43 H 3.364638 7.402748 8.759402 7.761605 5.882908 44 H 7.112979 2.106059 2.154523 11.858573 5.001825 45 H 4.121805 8.287230 9.905673 5.643036 7.159220 46 H 2.464382 5.815766 7.977735 5.660418 4.876413 47 H 5.861648 9.676173 11.438339 3.502196 8.946519 48 H 4.859165 7.681926 9.833194 3.502650 7.268596 11 12 13 14 15 11 C 0.000000 12 C 2.561601 0.000000 13 C 2.542962 2.545023 0.000000 14 C 1.539891 3.930622 3.090280 0.000000 15 C 1.512671 2.934113 3.901295 2.499241 0.000000 16 C 3.171484 3.120368 1.398530 3.830935 4.512466 17 C 3.595551 3.655987 1.400580 3.660244 4.953227 18 C 3.694995 4.487157 5.952263 4.305343 2.232465 19 C 4.455718 4.424722 2.458311 4.853564 5.853093 20 C 4.771077 4.823669 2.447799 4.713451 6.206795 21 C 4.946015 2.546825 3.675285 6.175708 5.475176 22 C 3.934182 4.642744 6.244037 4.770108 2.452330 23 C 5.093895 5.107478 2.803684 5.200900 6.559856 24 C 4.962712 5.601649 7.088114 5.365325 3.598129 25 C 5.687540 3.498747 4.298870 6.632342 6.185451 26 C 6.197972 6.732790 8.383687 6.649434 4.749579 27 C 5.245118 5.861160 7.107258 5.411148 4.137896 28 C 7.392130 7.861098 9.489502 7.728993 5.999414 29 C 6.610375 7.125963 8.378108 6.688580 5.526306 30 C 7.576774 8.040251 9.494472 7.753007 6.331635 31 C 8.953722 9.362361 10.795167 9.062697 7.744707 32 H 1.093026 2.828356 2.647713 2.153511 2.110587 33 H 2.802476 1.091791 3.480845 4.169142 2.593006 34 H 2.786161 1.089043 2.834853 4.261479 3.162993 35 H 2.176620 4.217963 3.561017 1.090708 2.764470 36 H 2.180674 4.265731 2.717990 1.092627 3.454341 37 H 2.170667 4.724986 4.031790 1.093244 2.722714 38 H 3.239434 2.427559 2.753064 3.809528 3.776065 39 H 3.791151 3.890136 2.135199 3.684291 4.987655 40 H 5.161760 5.107968 3.433474 5.623296 6.488152 41 H 5.656416 5.730077 3.432538 5.424120 7.066328 42 H 5.137682 2.884502 3.974834 6.451535 5.663097 43 H 4.967869 5.528519 7.248713 5.805703 3.511775 44 H 6.536359 4.482741 5.100987 7.351525 7.021310 45 H 6.385667 6.903136 8.649361 6.958335 4.881219 46 H 4.593955 5.274337 6.268254 4.647838 3.731541 47 H 8.330799 8.756962 10.470345 8.705076 6.895212 48 H 7.070959 7.559432 8.626827 7.013795 6.154554 16 17 18 19 20 16 C 0.000000 17 C 2.376045 0.000000 18 C 6.680802 6.871056 0.000000 19 C 1.387773 2.791077 8.042536 0.000000 20 C 2.762579 1.394945 8.206858 2.430558 0.000000 21 C 3.832126 4.348763 6.861433 4.598517 5.042756 22 C 6.704395 7.352584 1.374912 8.056693 8.617644 23 C 2.371178 2.391566 8.696470 1.389543 1.388655 24 C 7.955788 7.851817 1.474262 9.310702 9.222756 25 C 4.978623 4.408754 7.281464 5.663526 5.154310 26 C 9.169166 9.210940 2.517342 10.538352 10.578953 27 C 8.161502 7.638351 2.491387 9.467701 9.012802 28 C 10.367233 10.208025 3.789828 11.729514 11.589646 29 C 9.483978 8.808330 3.773557 10.773744 10.173332 30 C 10.516313 10.035133 4.287119 11.844372 11.413137 31 C 11.863610 11.254556 5.718567 13.177644 12.623442 32 H 2.750797 3.875728 4.322198 3.984646 4.844480 33 H 4.150721 4.513160 3.658439 5.485820 5.770650 34 H 2.899218 4.129539 4.835206 4.174991 5.123397 35 H 4.565569 3.869978 4.131112 5.586650 5.018360 36 H 3.363830 3.039799 5.372814 4.149704 3.879163 37 H 4.544771 4.663464 4.312917 5.509875 5.607891 38 H 4.046321 2.921553 4.972523 5.106412 4.246529 39 H 3.357190 1.083064 6.672817 3.874101 2.149135 40 H 2.155444 3.874011 8.687798 1.082997 3.416601 41 H 3.846312 2.168127 8.978537 3.405819 1.083816 42 H 3.757110 4.830903 7.139007 4.449150 5.402203 43 H 7.626391 8.394320 2.219600 8.966997 9.645635 44 H 5.869074 4.968579 7.982859 6.454344 5.624828 45 H 9.290580 9.600135 2.749786 10.661872 10.942211 46 H 7.405420 6.685124 2.681123 8.666747 8.047546 47 H 11.295236 11.235178 4.663561 12.666218 12.615627 48 H 9.823273 8.890524 4.640208 11.059042 10.223022 21 22 23 24 25 21 C 0.000000 22 C 6.944032 0.000000 23 C 5.129534 8.900129 0.000000 24 C 7.838069 2.544370 9.852485 0.000000 25 C 2.099216 7.726715 5.715129 7.953492 0.000000 26 C 8.875803 3.033907 11.155480 1.407327 9.062140 27 C 8.000638 3.787486 9.818117 1.406708 7.760340 28 C 9.906269 4.420352 12.263263 2.432173 9.876370 29 C 9.127389 4.971517 11.055090 2.432758 8.691870 30 C 10.027114 5.233449 12.225260 2.813016 9.713597 31 C 11.248267 6.641184 13.498278 4.244479 10.782427 32 H 4.989916 4.226813 4.861330 5.705582 6.084210 33 H 3.204582 3.880443 6.150075 4.678474 3.884317 34 H 2.655098 4.680012 5.113796 6.091683 4.152861 35 H 6.455504 4.891439 5.748068 4.941397 6.582640 36 H 6.207847 5.794406 4.341185 6.430945 6.653219 37 H 7.054565 4.628744 5.957153 5.384139 7.647067 38 H 3.701963 5.725533 5.152784 5.655537 3.169368 39 H 4.719561 7.344140 3.376333 7.484842 4.333816 40 H 5.113257 8.550899 2.165319 10.020221 6.413535 41 H 5.820451 9.491636 2.147139 9.899109 5.616016 42 H 1.080714 7.015816 5.213222 8.232251 3.158076 43 H 7.691944 1.079842 9.873373 2.951869 8.542602 44 H 3.144084 8.542210 6.317727 8.512372 1.081195 45 H 9.028952 2.735680 11.396940 2.167926 9.442405 46 H 7.407425 4.055270 8.918872 2.150472 7.063134 47 H 10.752850 5.077820 13.250686 3.414149 10.782477 48 H 9.451271 5.912823 11.208729 3.415004 8.789410 26 27 28 29 30 26 C 0.000000 27 C 2.419196 0.000000 28 C 1.387566 2.794257 0.000000 29 C 2.794864 1.388590 2.431720 0.000000 30 C 2.418755 2.418256 1.406722 1.405443 0.000000 31 C 3.727267 3.727678 2.459377 2.459169 1.431464 32 H 6.831113 6.161183 8.101675 7.543447 8.420665 33 H 5.753143 4.996172 6.856205 6.232436 7.070039 34 H 7.117534 6.553042 8.336112 7.858257 8.671080 35 H 6.286140 4.731915 7.231280 5.923493 7.082396 36 H 7.731388 6.403573 8.796329 7.650005 8.767736 37 H 6.553706 5.578154 7.657109 6.837065 7.787519 38 H 6.977956 5.312339 7.831706 6.385302 7.579691 39 H 8.873477 7.092287 9.762966 8.169773 9.456132 40 H 11.188896 10.286058 12.429021 11.619650 12.634085 41 H 11.280870 9.559229 12.219434 10.642772 11.935560 42 H 9.202642 8.555259 10.313736 9.738603 10.564989 43 H 2.923156 4.331294 4.262511 5.333488 5.311739 44 H 9.617825 8.169469 10.318644 8.977584 10.030004 45 H 1.084352 3.408961 2.131689 3.879118 3.393988 46 H 3.398056 1.083126 3.877339 2.147248 3.402200 47 H 2.148133 3.878610 1.084357 3.414399 2.162348 48 H 3.879359 2.149706 3.414550 1.084499 2.161017 31 32 33 34 35 31 C 0.000000 32 H 9.823703 0.000000 33 H 8.388170 3.253851 0.000000 34 H 10.032089 2.624767 1.777951 0.000000 35 H 8.327396 3.063748 4.292796 4.775934 0.000000 36 H 10.051498 2.499817 4.737066 4.549209 1.775342 37 H 9.101536 2.477815 4.869319 4.902255 1.773618 38 H 8.746164 4.050794 2.622669 3.475566 3.514637 39 H 10.606682 4.338060 4.556519 4.591217 3.577429 40 H 13.994203 4.506847 6.160065 4.655297 6.452364 41 H 13.083489 5.824566 6.625281 6.122324 5.582293 42 H 11.832607 4.954381 3.585864 2.555401 6.887727 43 H 6.648965 5.159519 4.729493 5.470901 5.943532 44 H 11.000243 7.017097 4.781091 5.205454 7.182431 45 H 4.589106 6.864644 5.938933 7.127834 6.754137 46 H 4.603566 5.596212 4.531098 6.060549 3.866948 47 H 2.682185 8.978503 7.732879 9.167191 8.252877 48 H 2.681946 8.070513 6.731701 8.385157 6.133406 36 37 38 39 40 36 H 0.000000 37 H 1.771305 0.000000 38 H 4.018248 4.842711 0.000000 39 H 3.205314 4.743695 2.432726 0.000000 40 H 4.946340 6.148753 6.084348 4.957010 0.000000 41 H 4.553207 6.318640 4.793338 2.499039 4.304708 42 H 6.468007 7.230057 4.530636 5.379351 4.748054 43 H 6.824596 5.581777 6.726554 8.407124 9.393268 44 H 7.344524 8.397241 3.696036 4.729297 7.239628 45 H 8.043617 6.772615 7.496006 9.374184 11.223501 46 H 5.570476 4.956934 4.420268 6.082668 9.537779 47 H 9.783263 8.574996 8.854914 10.816961 13.327543 48 H 7.892908 7.243607 6.476787 8.145941 11.963091 41 42 43 44 45 41 H 0.000000 42 H 6.269332 0.000000 43 H 10.538480 7.692407 0.000000 44 H 5.901488 4.174080 9.359539 0.000000 45 H 11.715404 9.233783 2.257664 10.080182 0.000000 46 H 8.546793 8.024552 4.805805 7.449011 4.302905 47 H 13.267452 11.113201 4.708564 11.230618 2.452874 48 H 10.588819 10.150970 6.355285 8.957267 4.963592 46 47 48 46 H 0.000000 47 H 4.961695 0.000000 48 H 2.478273 4.310798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690049 0.0620798 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2259401103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000007 -0.000085 0.000009 Rot= 1.000000 -0.000027 -0.000006 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1644 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1481 489. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369009 A.U. after 7 cycles NFock= 7 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 -0.000008540 0.000010194 -0.000018789 2 9 -0.000001195 -0.000002609 -0.000002002 3 9 0.000010926 0.000001338 0.000004591 4 8 0.000012472 0.000000762 -0.000001929 5 7 0.000002263 -0.000023838 -0.000010690 6 7 0.000019955 0.000010653 -0.000007072 7 7 0.000001900 -0.000000981 -0.000001091 8 7 -0.000014611 -0.000025496 -0.000015167 9 7 -0.000000077 0.000005082 0.000002436 10 6 -0.000004280 0.000005519 0.000008198 11 6 0.000000247 -0.000005695 -0.000009600 12 6 -0.000003080 0.000000103 0.000006043 13 6 -0.000001621 0.000005147 -0.000021471 14 6 0.000002309 -0.000004330 -0.000015095 15 6 -0.000007258 -0.000019187 0.000039180 16 6 -0.000022064 -0.000007128 0.000012033 17 6 0.000001522 0.000001183 0.000004253 18 6 -0.000028175 -0.000005537 -0.000013301 19 6 0.000025223 -0.000000540 0.000019248 20 6 -0.000006628 -0.000000847 0.000006894 21 6 0.000012713 0.000022512 0.000022426 22 6 0.000013628 -0.000007009 0.000005753 23 6 -0.000012667 0.000005146 -0.000025680 24 6 0.000012587 0.000003093 0.000002932 25 6 -0.000000294 0.000020603 0.000028456 26 6 0.000008236 -0.000000813 0.000001561 27 6 -0.000000165 0.000007571 -0.000019898 28 6 -0.000004954 -0.000004819 0.000011757 29 6 -0.000003427 0.000000441 0.000003995 30 6 -0.000000555 0.000005817 -0.000007420 31 6 -0.000005648 -0.000002066 -0.000002591 32 1 0.000002848 0.000000275 -0.000003268 33 1 0.000000238 -0.000001765 0.000001836 34 1 0.000000700 -0.000002220 -0.000001029 35 1 -0.000000349 0.000003057 -0.000000927 36 1 0.000003303 0.000001766 -0.000000391 37 1 -0.000001552 0.000003242 -0.000003452 38 1 -0.000005018 0.000001540 0.000001032 39 1 0.000001555 0.000002700 0.000002975 40 1 -0.000004228 -0.000002969 -0.000003249 41 1 -0.000002459 0.000003562 -0.000000976 42 1 0.000001512 -0.000002509 0.000003167 43 1 0.000001822 -0.000004024 -0.000003600 44 1 0.000000114 -0.000001125 0.000004716 45 1 -0.000000258 -0.000002228 -0.000003078 46 1 0.000002605 0.000002037 0.000001932 47 1 0.000001710 -0.000000611 -0.000000438 48 1 -0.000001286 0.000005001 -0.000003210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039180 RMS 0.000009829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017390 RMS 0.000004504 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.80D-08 DEPred=-6.42D-08 R= 9.03D-01 Trust test= 9.03D-01 RLast= 5.13D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00241 0.00362 0.00388 0.00583 Eigenvalues --- 0.00728 0.00958 0.01248 0.01363 0.01462 Eigenvalues --- 0.01704 0.01734 0.01766 0.02000 0.02017 Eigenvalues --- 0.02054 0.02081 0.02087 0.02115 0.02121 Eigenvalues --- 0.02129 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02394 0.02418 0.02445 0.02900 0.03746 Eigenvalues --- 0.04054 0.04663 0.04854 0.05132 0.05310 Eigenvalues --- 0.05512 0.05626 0.05653 0.05881 0.06305 Eigenvalues --- 0.07330 0.08026 0.08146 0.09388 0.12867 Eigenvalues --- 0.14829 0.15660 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16027 0.16099 0.16128 0.16249 0.17186 Eigenvalues --- 0.17778 0.18953 0.19516 0.20668 0.21968 Eigenvalues --- 0.22413 0.22740 0.23471 0.23638 0.23934 Eigenvalues --- 0.24291 0.24577 0.24810 0.24994 0.25009 Eigenvalues --- 0.25063 0.25329 0.25703 0.25741 0.26179 Eigenvalues --- 0.26752 0.27181 0.27776 0.28552 0.30121 Eigenvalues --- 0.31047 0.31713 0.32981 0.33630 0.34427 Eigenvalues --- 0.34519 0.34633 0.34676 0.34800 0.35056 Eigenvalues --- 0.35325 0.35436 0.35457 0.35528 0.35576 Eigenvalues --- 0.35630 0.35636 0.35784 0.35923 0.36090 Eigenvalues --- 0.36360 0.40357 0.40801 0.41115 0.41352 Eigenvalues --- 0.41918 0.42451 0.43578 0.44531 0.45174 Eigenvalues --- 0.45681 0.46155 0.46557 0.46987 0.47083 Eigenvalues --- 0.47393 0.47931 0.48277 0.50269 0.51086 Eigenvalues --- 0.51458 0.52660 0.54018 0.55129 0.60583 Eigenvalues --- 0.62082 0.65983 1.26041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.09217517D-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: 0.80829 0.65289 -0.74413 0.28294 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037542 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33824 -0.00002 -0.00005 -0.00006 -0.00011 3.33813 R2 3.25765 0.00001 0.00002 0.00002 0.00003 3.25768 R3 2.57294 -0.00000 -0.00001 -0.00000 -0.00001 2.57292 R4 2.54976 -0.00001 0.00001 -0.00001 -0.00001 2.54976 R5 2.67570 0.00001 0.00003 0.00001 0.00003 2.67573 R6 1.84891 0.00000 0.00001 -0.00000 0.00001 1.84891 R7 2.57537 0.00000 0.00003 -0.00000 0.00002 2.57540 R8 2.75628 -0.00001 0.00001 -0.00002 -0.00001 2.75627 R9 2.54549 0.00001 -0.00001 0.00001 -0.00000 2.54549 R10 2.45663 0.00001 0.00001 0.00002 0.00003 2.45666 R11 2.61757 -0.00002 -0.00002 -0.00003 -0.00005 2.61752 R12 2.50761 0.00001 0.00000 0.00002 0.00002 2.50762 R13 2.50972 -0.00001 -0.00000 -0.00001 -0.00001 2.50971 R14 2.56829 -0.00001 -0.00001 -0.00002 -0.00003 2.56826 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00001 2.20057 R16 2.97105 0.00000 -0.00002 0.00004 0.00002 2.97106 R17 2.93942 0.00000 0.00000 -0.00002 -0.00002 2.93940 R18 2.91493 0.00001 0.00001 0.00000 0.00001 2.91494 R19 2.90997 0.00001 0.00001 0.00001 0.00002 2.90999 R20 2.85853 0.00000 0.00001 0.00001 0.00002 2.85856 R21 2.06552 -0.00000 0.00001 -0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64284 0.00002 0.00002 0.00004 0.00005 2.64289 R25 2.64671 -0.00000 -0.00002 -0.00002 -0.00003 2.64668 R26 2.06114 -0.00000 -0.00001 -0.00000 -0.00001 2.06113 R27 2.06477 -0.00000 -0.00000 -0.00001 -0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00001 -0.00001 2.06593 R29 2.62251 -0.00001 -0.00000 -0.00002 -0.00003 2.62248 R30 2.63606 0.00000 0.00001 0.00001 0.00002 2.63609 R31 2.04669 -0.00000 -0.00000 0.00001 0.00000 2.04670 R32 2.59821 0.00000 0.00000 0.00001 0.00001 2.59822 R33 2.78595 0.00001 0.00000 0.00003 0.00003 2.78598 R34 2.62586 0.00002 0.00000 0.00003 0.00003 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62418 -0.00001 -0.00001 -0.00002 -0.00003 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.65946 0.00000 -0.00001 0.00000 -0.00000 2.65946 R41 2.65829 0.00001 -0.00000 0.00002 0.00002 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62212 -0.00001 -0.00000 -0.00002 -0.00002 2.62210 R44 2.04913 -0.00000 0.00001 0.00000 0.00001 2.04914 R45 2.62406 -0.00001 0.00000 -0.00001 -0.00001 2.62405 R46 2.04681 -0.00000 0.00000 -0.00001 -0.00001 2.04680 R47 2.65832 0.00001 0.00000 0.00002 0.00002 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00001 2.04915 R49 2.65590 0.00000 -0.00000 -0.00000 -0.00001 2.65590 R50 2.04941 0.00000 0.00000 0.00001 0.00001 2.04942 R51 2.70507 -0.00001 0.00001 -0.00001 -0.00000 2.70507 A1 1.55792 0.00000 0.00001 0.00001 0.00002 1.55794 A2 1.87566 -0.00000 0.00000 -0.00003 -0.00003 1.87564 A3 2.10121 0.00001 0.00001 0.00003 0.00004 2.10125 A4 1.90667 -0.00000 0.00000 -0.00001 -0.00001 1.90666 A5 2.27516 -0.00001 -0.00002 -0.00002 -0.00004 2.27513 A6 1.96261 -0.00000 0.00000 -0.00001 -0.00001 1.96260 A7 1.79289 -0.00000 -0.00000 -0.00001 -0.00001 1.79288 A8 1.79306 0.00000 0.00003 -0.00001 0.00002 1.79308 A9 1.87063 -0.00000 -0.00002 0.00000 -0.00002 1.87061 A10 1.90414 0.00000 0.00001 -0.00006 -0.00005 1.90409 A11 1.93045 0.00000 0.00005 -0.00007 -0.00002 1.93043 A12 1.91934 -0.00000 -0.00004 0.00008 0.00004 1.91938 A13 1.91035 0.00000 0.00001 0.00003 0.00004 1.91038 A14 1.92809 0.00000 -0.00000 0.00002 0.00001 1.92811 A15 1.94557 0.00000 0.00001 -0.00001 -0.00000 1.94557 A16 1.97978 -0.00000 -0.00002 0.00002 -0.00000 1.97978 A17 1.85175 -0.00000 0.00001 0.00001 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-0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D117 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00001 0.00001 -3.14134 D119 3.13968 -0.00000 -0.00001 -0.00001 -0.00002 3.13966 D120 -0.00151 0.00000 -0.00001 0.00001 -0.00001 -0.00151 D121 0.00063 -0.00000 0.00001 0.00001 0.00001 0.00064 D122 -3.14136 -0.00000 0.00001 -0.00001 -0.00000 -3.14137 D123 3.14146 -0.00000 -0.00000 0.00001 0.00001 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002400 0.000006 NO RMS Displacement 0.000375 0.000004 NO Predicted change in Energy=-2.295740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764307 -1.780309 2.571828 2 9 0 -3.577656 -1.139270 1.743218 3 9 0 -7.049660 -1.127639 -1.420164 4 8 0 -0.882582 0.273998 -1.280010 5 7 0 -2.121991 2.064617 0.711949 6 7 0 1.551493 -1.020689 0.240419 7 7 0 -1.798963 2.770815 -0.407995 8 7 0 -3.447391 3.818480 0.733788 9 7 0 8.667773 0.998300 -1.656430 10 6 0 -1.573666 -0.217651 -0.146183 11 6 0 -0.893217 -1.575677 0.259563 12 6 0 -1.443015 0.809674 1.014421 13 6 0 -3.058536 -0.466960 -0.481408 14 6 0 -0.817777 -2.546823 -0.933116 15 6 0 0.479846 -1.401745 0.870018 16 6 0 -3.987537 -0.910872 0.465093 17 6 0 -3.547813 -0.259387 -1.777209 18 6 0 2.666016 -0.992498 1.062388 19 6 0 -5.327080 -1.140486 0.184425 20 6 0 -4.884798 -0.475702 -2.111247 21 6 0 -3.104970 2.705854 1.373016 22 6 0 2.426324 -1.373825 2.361441 23 6 0 -5.752130 -0.912853 -1.118798 24 6 0 3.961031 -0.571658 0.497301 25 6 0 -2.625030 3.807590 -0.348184 26 6 0 5.140702 -0.577789 1.264701 27 6 0 4.032598 -0.150102 -0.842856 28 6 0 6.350633 -0.175677 0.717273 29 6 0 5.237801 0.253981 -1.401759 30 6 0 6.408372 0.244550 -0.623983 31 6 0 7.654247 0.660033 -1.193420 32 1 0 -1.532740 -2.017394 1.028070 33 1 0 -0.384546 1.023891 1.174932 34 1 0 -1.874207 0.421705 1.936141 35 1 0 -0.168789 -2.145256 -1.712341 36 1 0 -1.810824 -2.718126 -1.355421 37 1 0 -0.414669 -3.508506 -0.604717 38 1 0 -1.072517 1.231424 -1.347345 39 1 0 -2.851078 0.073891 -2.536495 40 1 0 -6.007270 -1.482796 0.954523 41 1 0 -5.250792 -0.311517 -3.118099 42 1 0 -3.526912 2.336923 2.297029 43 1 0 3.115885 -1.436617 3.190067 44 1 0 -2.626454 4.576424 -1.108366 45 1 0 5.120213 -0.901972 2.299261 46 1 0 3.127895 -0.143072 -1.438354 47 1 0 7.252079 -0.185979 1.319875 48 1 0 5.278991 0.577509 -2.436063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466561 0.000000 3 F 8.798867 4.697013 0.000000 4 O 4.665734 4.289599 6.325906 0.000000 5 N 5.154931 3.667065 6.246465 2.951330 0.000000 6 N 2.575297 5.346086 8.760639 3.148434 4.820366 7 N 6.013520 4.804188 6.617571 2.798974 1.362842 8 N 7.243151 5.061146 6.486906 4.816324 2.198454 9 N 9.384221 12.887100 15.862318 9.585175 11.097984 10 C 3.910959 2.904341 5.695403 1.415938 2.499159 11 C 2.852338 3.098047 6.397188 2.406594 3.868627 12 C 3.742432 2.980976 6.412087 2.421868 1.458554 13 C 5.065695 2.381270 4.152930 2.433426 2.951287 14 C 3.921118 4.094008 6.409966 2.842810 5.066812 15 C 1.766462 4.158689 7.874867 3.047449 4.337073 16 C 5.270130 1.361533 3.602469 3.753671 3.520615 17 C 6.310443 3.628841 3.625504 2.763180 3.691865 18 C 2.552558 6.282397 10.028743 4.436596 5.691552 19 C 6.573740 2.343143 2.354178 4.888650 4.563283 20 C 7.452890 4.123814 2.364159 4.155808 4.696462 21 C 6.044345 3.891716 6.169125 4.229832 1.347013 22 C 1.723889 6.040280 10.205656 5.188867 5.935560 23 C 7.539041 3.601491 1.349274 5.014689 5.039332 24 C 3.997943 7.662003 11.190223 5.228245 6.633187 25 C 7.158121 5.454620 6.714386 4.048542 2.101163 26 C 4.723078 8.749514 12.494629 6.594015 7.748196 27 C 4.999937 8.098283 11.140256 4.952772 6.723195 28 C 6.100923 10.027562 13.603041 7.517363 8.763806 29 C 6.319800 9.462785 12.364906 6.121626 7.868462 30 C 6.794757 10.355643 13.551215 7.320467 8.824083 31 C 8.222142 11.748062 14.813914 8.545991 10.058733 32 H 2.777736 2.337568 6.100977 3.316688 4.136419 33 H 3.336873 3.898482 7.469093 2.614788 2.077541 34 H 3.494956 2.318534 6.360075 3.368792 2.063783 35 H 4.399768 4.957143 6.961846 2.559141 5.235953 36 H 4.788954 3.900775 5.475330 3.133708 5.219719 37 H 3.803562 4.596799 7.096237 3.870698 5.975638 38 H 5.272986 4.631144 6.426252 0.978403 2.456888 39 H 6.527177 4.507285 4.507545 2.343881 3.879039 40 H 6.968389 2.577416 2.617604 5.860195 5.266722 41 H 8.409164 5.207395 2.604796 4.775214 5.486773 42 H 5.953291 3.520397 6.183079 4.903401 2.135517 43 H 2.455660 6.854581 11.166378 6.236628 6.770159 44 H 8.090064 6.457977 7.224839 4.645580 3.142802 45 H 4.451930 8.718854 12.727562 7.087145 7.985594 46 H 4.934436 7.488607 10.225084 4.035213 6.087610 47 H 6.797092 10.879850 14.592268 8.552408 9.659603 48 H 7.142874 9.942531 12.487402 6.276429 8.178998 6 7 8 9 10 6 N 0.000000 7 N 5.101126 0.000000 8 N 6.974941 2.262429 0.000000 9 N 7.636478 10.688917 12.666639 0.000000 10 C 3.249761 3.008360 4.536028 10.423361 0.000000 11 C 2.506987 4.489765 5.987121 10.085083 1.572220 12 C 3.593937 2.448681 3.626182 10.459304 1.555464 13 C 4.698938 3.474924 4.471343 11.875773 1.542521 14 C 3.052819 5.432839 7.085938 10.152179 2.572095 15 C 1.300009 4.923062 6.533950 8.898612 2.579080 16 C 5.544672 4.371150 4.767675 12.973151 2.584761 17 C 5.536544 3.757040 4.790010 12.280753 2.561102 18 C 1.385132 6.021676 7.786349 6.883046 4.476152 19 C 6.879843 5.300645 5.331639 14.276521 3.879309 20 C 6.874094 4.792005 5.347931 13.640077 3.858971 21 C 6.070630 2.209497 1.328082 12.275617 3.633144 22 C 2.321372 6.534589 8.006860 7.792686 4.860539 23 C 7.429805 5.449970 5.579373 14.555931 4.346130 24 C 2.464446 6.720804 8.614752 5.408950 5.583212 25 C 6.411090 1.326977 1.359065 11.710295 4.165181 26 C 3.758688 7.884795 9.662525 4.843273 6.870446 27 C 2.843816 6.536662 8.613111 4.844128 5.649788 28 C 4.896242 8.738647 10.580871 3.518782 7.971313 29 C 4.232068 7.539102 9.628020 3.519030 6.942261 30 C 5.092867 8.590052 10.571309 2.595955 8.009672 31 C 6.490325 9.717791 11.701977 1.164491 9.328526 32 H 3.335611 5.006006 6.148977 10.970479 2.149331 33 H 2.966794 2.749177 4.169575 9.484817 2.168127 34 H 4.085510 3.319480 3.931748 11.152236 2.198902 35 H 2.835011 5.341024 7.231799 9.379227 2.853452 36 H 4.090619 5.570119 7.054811 11.122204 2.787629 37 H 3.281658 6.433104 8.041997 10.193534 3.518985 38 H 3.805054 1.944177 4.082156 9.747980 1.947757 39 H 5.319021 3.593168 5.007224 11.589347 2.725871 40 H 7.606469 6.136734 5.891114 15.110585 4.740146 41 H 7.619294 5.362887 5.928421 14.056264 4.728885 42 H 6.425994 3.239016 2.155239 12.889223 4.038601 43 H 3.364631 7.402990 8.759334 7.761495 5.882885 44 H 7.113517 2.106059 2.154518 11.860139 5.001730 45 H 4.121733 8.288159 9.906422 5.643023 7.159364 46 H 2.464455 5.816038 7.977875 5.660435 4.876469 47 H 5.861625 9.677268 11.439311 3.502156 8.946737 48 H 4.859222 7.682518 9.833697 3.502675 7.268751 11 12 13 14 15 11 C 0.000000 12 C 2.561637 0.000000 13 C 2.543010 2.545036 0.000000 14 C 1.539902 3.930635 3.090448 0.000000 15 C 1.512683 2.934045 3.901323 2.499264 0.000000 16 C 3.171596 3.120358 1.398558 3.831279 4.512475 17 C 3.595544 3.655990 1.400563 3.660321 4.953264 18 C 3.694965 4.487121 5.952310 4.305203 2.232449 19 C 4.455802 4.424701 2.458304 4.853915 5.853092 20 C 4.771100 4.823677 2.447791 4.713617 6.206843 21 C 4.946022 2.546799 3.675295 6.175768 5.475060 22 C 3.934207 4.642619 6.244028 4.770138 2.452325 23 C 5.093942 5.107464 2.803664 5.201170 6.559872 24 C 4.962690 5.601714 7.088241 5.365107 3.598140 25 C 5.687538 3.498764 4.298541 6.632260 6.185583 26 C 6.197924 6.732980 8.383835 6.649133 4.749553 27 C 5.245116 5.861141 7.107406 5.410966 4.137945 28 C 7.392081 7.861308 9.489687 7.728663 5.999393 29 C 6.610372 7.126010 8.378306 6.688359 5.526349 30 C 7.576745 8.040398 9.494678 7.752713 6.331646 31 C 8.953697 9.362538 10.795406 9.062388 7.744722 32 H 1.093027 2.828525 2.647721 2.153536 2.110570 33 H 2.802570 1.091791 3.480850 4.169118 2.593040 34 H 2.786178 1.089043 2.834943 4.261552 3.162776 35 H 2.176607 4.217877 3.561251 1.090703 2.764437 36 H 2.180680 4.265771 2.718167 1.092624 3.454360 37 H 2.170672 4.725016 4.031903 1.093241 2.722763 38 H 3.239462 2.427567 2.752931 3.809413 3.776256 39 H 3.791073 3.890119 2.135168 3.684193 4.987674 40 H 5.161892 5.107977 3.433489 5.623714 6.488173 41 H 5.656427 5.730093 3.432534 5.424239 7.066392 42 H 5.137709 2.884476 3.975028 6.451683 5.662871 43 H 4.967906 5.528366 7.248685 5.805764 3.511772 44 H 6.536335 4.482762 5.100538 7.351371 7.021510 45 H 6.385576 6.903368 8.649467 6.957982 4.881138 46 H 4.593977 5.274187 6.268380 4.647754 3.731622 47 H 8.330748 8.757241 10.470547 8.704719 6.895186 48 H 7.070980 7.559438 8.627048 7.013621 6.154625 16 17 18 19 20 16 C 0.000000 17 C 2.376069 0.000000 18 C 6.680808 6.871130 0.000000 19 C 1.387758 2.791081 8.042530 0.000000 20 C 2.762603 1.394956 8.206937 2.430567 0.000000 21 C 3.831964 4.348871 6.861383 4.598352 5.042834 22 C 6.704332 7.352598 1.374919 8.056619 8.617659 23 C 2.371181 2.391555 8.696499 1.389559 1.388639 24 C 7.955868 7.851983 1.474277 9.310771 9.222928 25 C 4.978125 4.408395 7.281876 5.662879 5.153788 26 C 9.169245 9.211128 2.517337 10.538409 10.579134 27 C 8.161621 7.638559 2.491411 9.467826 9.013033 28 C 10.367346 10.208265 3.789816 11.729611 11.589886 29 C 9.484138 8.808605 3.773567 10.773914 10.173633 30 C 10.516463 10.035412 4.287115 11.844520 11.413430 31 C 11.863791 11.254878 5.718563 13.177828 12.623784 32 H 2.750884 3.875654 4.322168 3.984686 4.844421 33 H 4.150749 4.513113 3.658472 5.485824 5.770616 34 H 2.899294 4.129625 4.834981 4.175078 5.123508 35 H 4.565934 3.870208 4.130870 5.587060 5.018692 36 H 3.364300 3.039807 5.372679 4.150196 3.879310 37 H 4.545061 4.663485 4.312789 5.510176 5.607992 38 H 4.046196 2.921368 4.972853 5.106230 4.246329 39 H 3.357206 1.083065 6.672891 3.874107 2.149164 40 H 2.155449 3.874017 8.687802 1.082998 3.416595 41 H 3.846337 2.168143 8.978644 3.405829 1.083818 42 H 3.757171 4.831219 7.138749 4.449278 5.402556 43 H 7.626303 8.394317 2.219604 8.966897 9.645631 44 H 5.868452 4.968030 7.983439 6.453506 5.624043 45 H 9.290605 9.600270 2.749751 10.661864 10.942327 46 H 7.405539 6.685314 2.681150 8.666882 8.047774 47 H 11.295357 11.235434 4.663555 12.666316 12.615875 48 H 9.823468 8.890835 4.640228 11.059258 10.223373 21 22 23 24 25 21 C 0.000000 22 C 6.943772 0.000000 23 C 5.129486 8.900093 0.000000 24 C 7.838197 2.544370 9.852597 0.000000 25 C 2.099213 7.726921 5.714471 7.954172 0.000000 26 C 8.876100 3.033869 11.155587 1.407325 9.063087 27 C 8.000715 3.787497 9.818290 1.406717 7.760930 28 C 9.906647 4.420300 12.263419 2.432157 9.877456 29 C 9.127590 4.971502 11.055322 2.432745 8.692656 30 C 10.027447 5.233412 12.225474 2.812996 9.714611 31 C 11.248676 6.641144 13.498535 4.244460 10.783555 32 H 4.989987 4.226848 4.861307 5.705557 6.084210 33 H 3.204519 3.880443 6.150051 4.678568 3.884409 34 H 2.655038 4.679676 5.113900 6.091554 4.152841 35 H 6.455529 4.891361 5.748461 4.941067 6.582584 36 H 6.207957 5.794448 4.341531 6.430724 6.653001 37 H 7.054602 4.628843 5.957363 5.383890 7.647010 38 H 3.702050 5.725758 5.152565 5.656008 3.169425 39 H 4.719742 7.344156 3.376334 7.485017 4.333625 40 H 5.113048 8.550836 2.165315 10.020291 6.412859 41 H 5.820584 9.491679 2.147126 9.899317 5.615523 42 H 1.080715 7.015327 5.213493 8.232141 3.158069 43 H 7.691604 1.079842 9.873314 2.951849 8.542776 44 H 3.144085 8.542575 6.316812 8.513276 1.081196 45 H 9.029284 2.735608 11.396976 2.167918 9.443395 46 H 7.407347 4.055293 8.919054 2.150480 7.063452 47 H 10.753324 5.077770 13.250845 3.414143 10.783705 48 H 9.451441 5.912822 11.209014 3.415000 8.790120 26 27 28 29 30 26 C 0.000000 27 C 2.419217 0.000000 28 C 1.387554 2.794270 0.000000 29 C 2.794867 1.388586 2.431728 0.000000 30 C 2.418751 2.418255 1.406731 1.405440 0.000000 31 C 3.727260 3.727674 2.459383 2.459165 1.431464 32 H 6.831052 6.161179 8.101610 7.543436 8.420624 33 H 5.753416 4.996087 6.856461 6.232406 7.070163 34 H 7.117497 6.552871 8.336096 7.858140 8.671028 35 H 6.285732 4.731627 7.230846 5.923176 7.082001 36 H 7.731093 6.403362 8.795993 7.649750 8.767418 37 H 6.553317 5.577972 7.656678 6.836812 7.787148 38 H 6.978548 5.312750 7.832352 6.385802 7.580295 39 H 8.873687 7.092501 9.763236 8.170069 9.456439 40 H 11.188946 10.286184 12.429103 11.619814 12.634221 41 H 11.281090 9.559504 12.219722 10.643129 11.935909 42 H 9.202650 8.555136 10.313810 9.738576 10.565046 43 H 2.923097 4.331275 4.262425 5.333433 5.311663 44 H 9.619047 8.170282 10.320054 8.978647 10.031342 45 H 1.084356 3.408975 2.131695 3.879124 3.393997 46 H 3.398070 1.083122 3.877349 2.147252 3.402202 47 H 2.148132 3.878628 1.084361 3.414407 2.162355 48 H 3.879368 2.149703 3.414562 1.084505 2.161018 31 32 33 34 35 31 C 0.000000 32 H 9.823663 0.000000 33 H 8.388306 3.254125 0.000000 34 H 10.032067 2.624956 1.777964 0.000000 35 H 8.326993 3.063749 4.292597 4.775893 0.000000 36 H 10.051157 2.499877 4.737050 4.549387 1.775345 37 H 9.101136 2.477799 4.869361 4.902322 1.773623 38 H 8.746804 4.050830 2.622643 3.475576 3.514529 39 H 10.607038 4.337928 4.556421 4.591266 3.577502 40 H 13.994370 4.506953 6.160120 4.655416 6.452819 41 H 13.083896 5.824487 6.625238 6.122441 5.582608 42 H 11.832730 4.954499 3.585752 2.555335 6.887812 43 H 6.648880 5.159578 4.729470 5.470531 5.943472 44 H 11.001734 7.017051 4.781223 5.205438 7.182331 45 H 4.589118 6.864537 5.939312 7.127824 6.753684 46 H 4.603567 5.596235 4.530818 6.060298 3.866774 47 H 2.682187 8.978433 7.733229 9.167233 8.252417 48 H 2.681942 8.070527 6.731582 8.385027 6.133150 36 37 38 39 40 36 H 0.000000 37 H 1.771301 0.000000 38 H 4.017973 4.842643 0.000000 39 H 3.205062 4.743567 2.432538 0.000000 40 H 4.946922 6.149139 6.084190 4.957018 0.000000 41 H 4.553260 6.318696 4.793143 2.499086 4.304695 42 H 6.468297 7.230160 4.530744 5.379686 4.748131 43 H 6.824675 5.581928 6.726757 8.407128 9.393176 44 H 7.344163 8.397127 3.696059 4.728933 7.238754 45 H 8.043282 6.772150 7.496600 9.374344 11.223482 46 H 5.570344 4.956900 4.420519 6.082854 9.537922 47 H 9.782903 8.574512 8.855619 10.817250 13.327623 48 H 7.892685 7.243418 6.477234 8.146271 11.963302 41 42 43 44 45 41 H 0.000000 42 H 6.269738 0.000000 43 H 10.538505 7.691805 0.000000 44 H 5.900690 4.174075 9.359895 0.000000 45 H 11.715552 9.233807 2.257589 10.081447 0.000000 46 H 8.547065 8.024333 4.805797 7.449501 4.302909 47 H 13.267749 11.113348 4.708482 11.232197 2.452895 48 H 10.589234 10.150942 6.355239 8.958245 4.963604 46 47 48 46 H 0.000000 47 H 4.961710 0.000000 48 H 2.478280 4.310808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690360 0.0620763 0.0589349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2303392862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000042 0.000022 0.000041 Rot= 1.000000 0.000019 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2583 201. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369011 A.U. after 6 cycles NFock= 6 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 0.000001697 -0.000004440 -0.000004374 2 9 0.000003142 -0.000002568 -0.000002495 3 9 0.000007678 0.000001744 0.000002405 4 8 0.000011042 -0.000000876 0.000001786 5 7 0.000009503 -0.000005064 -0.000006058 6 7 0.000007399 0.000008709 -0.000009714 7 7 0.000001689 -0.000000360 0.000010442 8 7 0.000007756 0.000007149 0.000016046 9 7 0.000007783 0.000004577 -0.000003998 10 6 -0.000000581 0.000009315 -0.000006870 11 6 0.000000049 -0.000005312 -0.000001444 12 6 -0.000000321 0.000000968 0.000010423 13 6 -0.000001713 -0.000002661 0.000005973 14 6 0.000000627 0.000002249 -0.000005109 15 6 -0.000006301 -0.000006878 0.000010035 16 6 -0.000008551 -0.000002968 -0.000003360 17 6 -0.000001968 0.000000395 -0.000001562 18 6 -0.000007190 -0.000010936 -0.000007102 19 6 0.000014399 -0.000000720 0.000009896 20 6 0.000002043 0.000002238 0.000001287 21 6 -0.000014804 -0.000001879 0.000000511 22 6 0.000002822 0.000003751 0.000000291 23 6 -0.000014412 0.000000410 -0.000010808 24 6 0.000002491 0.000000306 0.000000261 25 6 -0.000010766 -0.000004722 0.000001983 26 6 0.000000221 -0.000002567 0.000004132 27 6 0.000000410 0.000003499 -0.000005141 28 6 0.000006959 -0.000000447 0.000004201 29 6 -0.000002537 0.000003446 -0.000004742 30 6 0.000000289 0.000001246 -0.000003727 31 6 -0.000013082 0.000001399 0.000006887 32 1 -0.000001914 0.000001360 -0.000004660 33 1 0.000000911 -0.000005064 0.000002415 34 1 0.000002347 -0.000001790 0.000000254 35 1 0.000000196 0.000001829 -0.000003460 36 1 0.000001141 0.000002437 -0.000001277 37 1 -0.000000303 0.000002239 -0.000003189 38 1 -0.000004020 -0.000000265 0.000000924 39 1 -0.000002162 0.000002294 0.000001260 40 1 -0.000002227 -0.000002190 -0.000002451 41 1 -0.000001243 0.000003420 -0.000000291 42 1 0.000001617 -0.000004223 0.000002010 43 1 -0.000001791 -0.000003694 -0.000001716 44 1 0.000000757 -0.000000024 0.000006751 45 1 0.000001494 -0.000000546 -0.000005493 46 1 0.000000762 0.000002201 0.000000432 47 1 -0.000000615 -0.000000830 -0.000001983 48 1 -0.000000723 0.000003844 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016046 RMS 0.000005157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009721 RMS 0.000002529 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.79D-08 DEPred=-2.30D-08 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.72D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00241 0.00316 0.00394 0.00532 Eigenvalues --- 0.00721 0.00960 0.01243 0.01398 0.01462 Eigenvalues --- 0.01738 0.01746 0.01812 0.02001 0.02017 Eigenvalues --- 0.02080 0.02087 0.02104 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02164 0.02179 Eigenvalues --- 0.02196 0.02197 0.02227 0.02235 0.02242 Eigenvalues --- 0.02393 0.02425 0.02447 0.02899 0.03758 Eigenvalues --- 0.04222 0.04816 0.05037 0.05291 0.05511 Eigenvalues --- 0.05622 0.05660 0.05878 0.06005 0.06636 Eigenvalues --- 0.07253 0.08073 0.08266 0.09388 0.12831 Eigenvalues --- 0.14724 0.15418 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16024 0.16112 0.16120 0.16316 0.17142 Eigenvalues --- 0.17739 0.18946 0.19252 0.20170 0.21972 Eigenvalues --- 0.22393 0.22715 0.23413 0.23653 0.23897 Eigenvalues --- 0.24301 0.24408 0.24869 0.24994 0.25012 Eigenvalues --- 0.25130 0.25361 0.25688 0.25723 0.26229 Eigenvalues --- 0.26733 0.27180 0.27902 0.28528 0.30111 Eigenvalues --- 0.31027 0.31800 0.33135 0.33755 0.34425 Eigenvalues --- 0.34519 0.34638 0.34675 0.34779 0.35050 Eigenvalues --- 0.35290 0.35436 0.35453 0.35532 0.35618 Eigenvalues --- 0.35635 0.35659 0.35722 0.35928 0.36098 Eigenvalues --- 0.36472 0.40434 0.40899 0.41158 0.41491 Eigenvalues --- 0.42018 0.42459 0.43696 0.44484 0.45126 Eigenvalues --- 0.45656 0.46155 0.46544 0.46979 0.47088 Eigenvalues --- 0.47406 0.47957 0.48128 0.49565 0.51167 Eigenvalues --- 0.51492 0.52712 0.54024 0.54952 0.60748 Eigenvalues --- 0.62425 0.65660 1.26639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.42262348D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14172 0.05098 -0.29681 0.10411 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019310 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 3.33813 -0.00000 -0.00004 0.00001 -0.00003 3.33809 R2 3.25768 -0.00000 0.00001 -0.00001 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54976 -0.00001 -0.00000 -0.00001 -0.00001 2.54975 R5 2.67573 0.00000 0.00001 0.00000 0.00001 2.67575 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57540 -0.00001 0.00001 -0.00001 -0.00000 2.57540 R8 2.75627 -0.00000 -0.00000 0.00000 -0.00000 2.75627 R9 2.54549 0.00001 0.00000 0.00001 0.00001 2.54549 R10 2.45666 0.00001 0.00001 0.00001 0.00002 2.45668 R11 2.61752 -0.00000 -0.00002 0.00000 -0.00001 2.61751 R12 2.50762 0.00000 0.00001 -0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00001 0.00001 -0.00000 2.50971 R14 2.56826 0.00000 -0.00001 0.00001 -0.00000 2.56826 R15 2.20057 0.00001 -0.00000 0.00001 0.00000 2.20057 R16 2.97106 -0.00000 0.00001 -0.00001 -0.00000 2.97106 R17 2.93940 0.00000 -0.00000 0.00001 0.00000 2.93940 R18 2.91494 0.00001 0.00000 0.00001 0.00002 2.91496 R19 2.90999 -0.00000 0.00001 -0.00001 -0.00000 2.90999 R20 2.85856 -0.00000 0.00001 -0.00001 0.00000 2.85856 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00002 -0.00001 0.00001 2.64290 R25 2.64668 0.00000 -0.00001 0.00001 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62248 -0.00001 -0.00001 -0.00001 -0.00002 2.62247 R30 2.63609 0.00000 0.00001 -0.00000 0.00001 2.63609 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00001 2.59823 R33 2.78598 0.00000 0.00001 0.00000 0.00001 2.78599 R34 2.62589 0.00001 0.00001 0.00001 0.00002 2.62590 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00001 0.00000 -0.00001 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 -0.00000 0.00001 0.00001 2.65946 R41 2.65831 0.00000 0.00000 0.00000 0.00001 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00001 0.00001 -0.00000 2.62209 R44 2.04914 -0.00000 0.00000 -0.00001 -0.00001 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00001 0.00000 0.00001 2.65834 R48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70507 -0.00001 0.00000 -0.00001 -0.00001 2.70507 A1 1.55794 -0.00000 0.00001 -0.00000 0.00000 1.55795 A2 1.87564 -0.00000 -0.00001 -0.00001 -0.00002 1.87562 A3 2.10125 0.00000 0.00001 0.00002 0.00003 2.10128 A4 1.90666 -0.00000 0.00000 -0.00001 -0.00000 1.90666 A5 2.27513 -0.00000 -0.00001 -0.00001 -0.00002 2.27510 A6 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A7 1.79288 0.00000 -0.00001 0.00002 0.00001 1.79289 A8 1.79308 -0.00000 0.00000 0.00000 0.00001 1.79309 A9 1.87061 -0.00000 -0.00001 -0.00001 -0.00002 1.87059 A10 1.90409 0.00000 -0.00002 0.00003 0.00001 1.90410 A11 1.93043 0.00000 -0.00001 0.00007 0.00005 1.93048 A12 1.91938 -0.00000 0.00003 -0.00006 -0.00003 1.91935 A13 1.91038 -0.00000 0.00001 -0.00003 -0.00002 1.91036 A14 1.92811 0.00000 0.00001 -0.00000 0.00001 1.92812 A15 1.94557 0.00000 -0.00001 0.00002 0.00001 1.94557 A16 1.97978 -0.00000 0.00001 -0.00003 -0.00002 1.97976 A17 1.85177 -0.00000 0.00001 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1.97866 0.00000 0.00000 0.00001 0.00001 1.97867 A37 2.10635 0.00000 0.00002 0.00001 0.00003 2.10638 A38 2.19754 -0.00001 -0.00003 -0.00001 -0.00004 2.19750 A39 2.08126 -0.00001 0.00001 -0.00002 -0.00001 2.08125 A40 2.04057 0.00000 0.00000 0.00001 0.00001 2.04058 A41 2.16135 0.00000 -0.00001 0.00001 -0.00000 2.16135 A42 2.13340 0.00000 -0.00000 0.00000 0.00000 2.13340 A43 2.05951 0.00000 -0.00001 0.00001 0.00000 2.05951 A44 2.09025 -0.00000 0.00001 -0.00002 -0.00000 2.09025 A45 1.99848 0.00000 0.00000 0.00000 0.00001 1.99848 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A47 2.20738 -0.00000 -0.00001 -0.00000 -0.00001 2.20737 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11148 0.00000 0.00001 0.00001 0.00002 2.11150 A50 2.12535 -0.00000 -0.00001 -0.00001 -0.00002 2.12532 A51 2.06725 -0.00000 -0.00000 0.00000 -0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 0.00000 2.12072 A53 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 0.00000 0.00000 -0.00000 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0.00001 -0.00001 0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00001 -0.00001 -0.00207 D99 -0.00193 0.00000 0.00001 -0.00001 0.00000 -0.00193 D100 3.13820 -0.00000 0.00000 -0.00001 -0.00001 3.13820 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00600 -0.00000 0.00001 -0.00001 0.00000 0.00600 D103 0.00186 -0.00000 0.00000 -0.00001 -0.00001 0.00185 D104 -3.13611 -0.00000 0.00001 -0.00002 -0.00001 -3.13612 D105 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D106 -0.00030 -0.00000 -0.00000 -0.00001 -0.00001 -0.00031 D107 -0.00138 0.00000 -0.00000 0.00001 0.00001 -0.00137 D108 -3.14139 0.00000 -0.00001 0.00001 0.00000 -3.14138 D109 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D111 3.13693 0.00000 -0.00001 0.00001 0.00000 3.13693 D112 -0.00290 0.00000 -0.00001 0.00001 0.00000 -0.00289 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00001 0.00000 -0.00016 D118 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13966 0.00000 -0.00000 0.00001 0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D121 0.00064 -0.00000 0.00000 -0.00001 -0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00001 -0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001092 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-6.142849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764188 -1.779990 2.571844 2 9 0 -3.577587 -1.139278 1.743137 3 9 0 -7.049652 -1.127746 -1.420177 4 8 0 -0.882510 0.274037 -1.280045 5 7 0 -2.121997 2.064576 0.712035 6 7 0 1.551481 -1.020736 0.240354 7 7 0 -1.799072 2.770846 -0.407892 8 7 0 -3.447231 3.818562 0.734224 9 7 0 8.667830 0.998033 -1.656443 10 6 0 -1.573658 -0.217638 -0.146261 11 6 0 -0.893227 -1.575677 0.259461 12 6 0 -1.443009 0.809616 1.014407 13 6 0 -3.058533 -0.466959 -0.481494 14 6 0 -0.817735 -2.546787 -0.933244 15 6 0 0.479813 -1.401736 0.869970 16 6 0 -3.987511 -0.910890 0.465026 17 6 0 -3.547832 -0.259421 -1.777290 18 6 0 2.665961 -0.992421 1.062364 19 6 0 -5.327044 -1.140535 0.184382 20 6 0 -4.884819 -0.475770 -2.111309 21 6 0 -3.104846 2.705831 1.373287 22 6 0 2.426198 -1.373448 2.361496 23 6 0 -5.752126 -0.912924 -1.118845 24 6 0 3.961007 -0.571645 0.497282 25 6 0 -2.625082 3.807660 -0.347905 26 6 0 5.140629 -0.577596 1.264763 27 6 0 4.032638 -0.150326 -0.842950 28 6 0 6.350582 -0.175546 0.717338 29 6 0 5.237860 0.253693 -1.401851 30 6 0 6.408381 0.244437 -0.623996 31 6 0 7.654275 0.659856 -1.193426 32 1 0 -1.532787 -2.017404 1.027930 33 1 0 -0.384537 1.023805 1.174937 34 1 0 -1.874199 0.421584 1.936100 35 1 0 -0.168708 -2.145206 -1.712427 36 1 0 -1.810765 -2.718069 -1.355590 37 1 0 -0.414654 -3.508478 -0.604840 38 1 0 -1.072587 1.231429 -1.347450 39 1 0 -2.851115 0.073854 -2.536593 40 1 0 -6.007231 -1.482857 0.954478 41 1 0 -5.250833 -0.311608 -3.118160 42 1 0 -3.526673 2.336862 2.297335 43 1 0 3.115702 -1.436039 3.190183 44 1 0 -2.626541 4.576553 -1.108027 45 1 0 5.120086 -0.901585 2.299379 46 1 0 3.127970 -0.143435 -1.438500 47 1 0 7.251993 -0.185707 1.319993 48 1 0 5.279105 0.577037 -2.436212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466349 0.000000 3 F 8.798736 4.697012 0.000000 4 O 4.665586 4.289583 6.326000 0.000000 5 N 5.154575 3.666959 6.246522 2.951397 0.000000 6 N 2.575296 5.346002 8.760611 3.148390 4.820380 7 N 6.013255 4.804072 6.617578 2.799070 1.362840 8 N 7.242699 5.061134 6.487284 4.816507 2.198456 9 N 9.384210 12.887028 15.862346 9.585137 11.098089 10 C 3.910827 2.904303 5.695408 1.415943 2.499169 11 C 2.852347 3.097988 6.397140 2.406582 3.868610 12 C 3.742110 2.980882 6.412100 2.421883 1.458554 13 C 5.065582 2.381262 4.152926 2.433482 2.951318 14 C 3.921237 4.094005 6.409959 2.842800 5.066824 15 C 1.766444 4.158581 7.874813 3.047409 4.337012 16 C 5.269977 1.361530 3.602461 3.753712 3.520590 17 C 6.310358 3.628834 3.625502 2.763290 3.691979 18 C 2.552555 6.282269 10.028682 4.436490 5.691441 19 C 6.573583 2.343143 2.354177 4.888706 4.563275 20 C 7.452798 4.123815 2.364157 4.155922 4.696575 21 C 6.043886 3.891675 6.169380 4.229961 1.347017 22 C 1.723891 6.040086 10.205545 5.188697 5.935218 23 C 7.538922 3.601499 1.349268 5.014780 5.039391 24 C 3.997944 7.661903 11.190197 5.228167 6.633153 25 C 7.157787 5.454531 6.714523 4.048696 2.101168 26 C 4.723077 8.749378 12.494580 6.593902 7.748053 27 C 4.999939 8.098233 11.140273 4.952758 6.723340 28 C 6.100920 10.027441 13.603012 7.517266 8.763719 29 C 6.319800 9.462739 12.364938 6.121616 7.868629 30 C 6.794749 10.355556 13.551216 7.320408 8.824128 31 C 8.222130 11.747979 14.813927 8.545938 10.058803 32 H 2.777793 2.337484 6.100862 3.316671 4.136365 33 H 3.336493 3.898377 7.469107 2.614779 2.077559 34 H 3.494594 2.318416 6.360058 3.368799 2.063774 35 H 4.399848 4.957143 6.961898 2.559141 5.235993 36 H 4.789062 3.900813 5.475330 3.133698 5.219734 37 H 3.803770 4.596765 7.096186 3.870686 5.975626 38 H 5.272880 4.631091 6.426221 0.978404 2.457005 39 H 6.527119 4.507276 4.507543 2.344012 3.879197 40 H 6.968233 2.577440 2.617581 5.860250 5.266697 41 H 8.409089 5.207398 2.604799 4.775342 5.486917 42 H 5.952757 3.520408 6.183428 4.903518 2.135516 43 H 2.455659 6.854351 11.166239 6.236425 6.769713 44 H 8.089755 6.457890 7.224983 4.645737 3.142804 45 H 4.451931 8.718682 12.727481 7.086997 7.985333 46 H 4.934434 7.488592 10.225126 4.035263 6.087879 47 H 6.797094 10.879712 14.592225 8.552292 9.659455 48 H 7.142876 9.942519 12.487469 6.276467 8.179275 6 7 8 9 10 6 N 0.000000 7 N 5.101226 0.000000 8 N 6.974943 2.262426 0.000000 9 N 7.636472 10.689143 12.666704 0.000000 10 C 3.249758 3.008371 4.536127 10.423367 0.000000 11 C 2.506974 4.489786 5.987166 10.085062 1.572218 12 C 3.593927 2.448701 3.626178 10.459350 1.555465 13 C 4.698932 3.474916 4.471549 11.875787 1.542529 14 C 3.052760 5.432884 7.086069 10.152080 2.572099 15 C 1.300019 4.923076 6.533882 8.898611 2.579061 16 C 5.544634 4.371090 4.767818 12.973137 2.584755 17 C 5.536558 3.757118 4.790384 12.280806 2.561126 18 C 1.385124 6.021656 7.786164 6.883042 4.476095 19 C 6.879796 5.300592 5.331854 14.276506 3.879301 20 C 6.874101 4.792075 5.348365 13.640136 3.858994 21 C 6.070602 2.209496 1.328081 12.275656 3.633213 22 C 2.321375 6.534339 8.006382 7.792672 4.860411 23 C 7.429786 5.449977 5.579728 14.555958 4.346141 24 C 2.464449 6.720870 8.614642 5.408938 5.583187 25 C 6.411172 1.326980 1.359063 11.710514 4.165234 26 C 3.758694 7.884750 9.662248 4.843263 6.870387 27 C 2.843818 6.536922 8.613245 4.844121 5.649819 28 C 4.896247 8.738662 10.580658 3.518774 7.971270 29 C 4.232068 7.539392 9.628184 3.519027 6.942294 30 C 5.092862 8.590211 10.571293 2.595952 8.009662 31 C 6.490317 9.717978 11.701996 1.164492 9.328521 32 H 3.335616 5.005979 6.148972 10.970475 2.149314 33 H 2.966776 2.749256 4.169531 9.484868 2.168123 34 H 4.085477 3.319484 3.931717 11.152266 2.198899 35 H 2.834931 5.341111 7.231968 9.379099 2.853468 36 H 4.090559 5.570139 7.054991 11.122090 2.787625 37 H 3.281600 6.433141 8.042085 10.193431 3.518979 38 H 3.805141 1.944313 4.082348 9.748111 1.947748 39 H 5.319061 3.593317 5.007638 11.589429 2.725904 40 H 7.606421 6.136664 5.891278 15.110564 4.740145 41 H 7.619314 5.362996 5.928925 14.056349 4.728914 42 H 6.425906 3.239012 2.155241 12.889171 4.038675 43 H 3.364634 7.402636 8.758690 7.761484 5.882725 44 H 7.113623 2.106056 2.154524 11.860412 5.001782 45 H 4.121739 8.287992 9.905980 5.643010 7.159270 46 H 2.464452 5.816436 7.978185 5.660433 4.876545 47 H 5.861632 9.677219 11.438999 3.502144 8.946677 48 H 4.859225 7.682934 9.834028 3.502675 7.268820 11 12 13 14 15 11 C 0.000000 12 C 2.561607 0.000000 13 C 2.542995 2.545051 0.000000 14 C 1.539901 3.930617 3.090459 0.000000 15 C 1.512684 2.933970 3.901302 2.499270 0.000000 16 C 3.171560 3.120329 1.398561 3.831292 4.512415 17 C 3.595527 3.656049 1.400562 3.660312 4.953260 18 C 3.694950 4.487011 5.952264 4.305188 2.232442 19 C 4.455752 4.424677 2.458300 4.853916 5.853020 20 C 4.771075 4.823731 2.447794 4.713610 6.206828 21 C 4.946027 2.546788 3.675453 6.175836 5.474962 22 C 3.934213 4.642325 6.243924 4.770234 2.452319 23 C 5.093906 5.107485 2.803666 5.201170 6.559831 24 C 4.962683 5.601668 7.088223 5.365069 3.598146 25 C 5.687577 3.498780 4.298615 6.632354 6.185579 26 C 6.197920 6.732854 8.383789 6.649139 4.749556 27 C 5.245100 5.861226 7.107434 5.410850 4.137957 28 C 7.392075 7.861224 9.489656 7.728646 5.999397 29 C 6.610354 7.126105 8.378338 6.688237 5.526358 30 C 7.576726 8.040405 9.494675 7.752633 6.331646 31 C 8.953674 9.362560 10.795408 9.062296 7.744719 32 H 1.093026 2.828477 2.647667 2.153543 2.110582 33 H 2.802530 1.091792 3.480862 4.169079 2.592944 34 H 2.786123 1.089041 2.834945 4.261511 3.162673 35 H 2.176610 4.217872 3.561292 1.090702 2.764435 36 H 2.180670 4.265758 2.718173 1.092622 3.454359 37 H 2.170660 4.724977 4.031892 1.093240 2.722774 38 H 3.239472 2.427656 2.752887 3.809388 3.776302 39 H 3.791068 3.890207 2.135166 3.684172 4.987696 40 H 5.161851 5.107949 3.433494 5.623727 6.488101 41 H 5.656406 5.730164 3.432538 5.424227 7.066389 42 H 5.137697 2.884448 3.975230 6.451744 5.662721 43 H 4.967911 5.528002 7.248552 5.805888 3.511763 44 H 6.536385 4.482777 5.100605 7.351482 7.021527 45 H 6.385578 6.903157 8.649392 6.958036 4.881137 46 H 4.593954 5.274364 6.268441 4.647577 3.731634 47 H 8.330747 8.757117 10.470502 8.704728 6.895192 48 H 7.070962 7.559609 8.627113 7.013462 6.154639 16 17 18 19 20 16 C 0.000000 17 C 2.376071 0.000000 18 C 6.680729 6.871109 0.000000 19 C 1.387749 2.791078 8.042445 0.000000 20 C 2.762607 1.394959 8.206912 2.430570 0.000000 21 C 3.832063 4.349149 6.861192 4.598499 5.043144 22 C 6.704194 7.352526 1.374922 8.056478 8.617586 23 C 2.371185 2.391554 8.696446 1.389569 1.388636 24 C 7.955819 7.851994 1.474284 9.310716 9.222938 25 C 4.978130 4.408601 7.281811 5.662911 5.154006 26 C 9.169166 9.211117 2.517346 10.538326 10.579124 27 C 8.161620 7.638613 2.491416 9.467818 9.013084 28 C 10.367283 10.208271 3.789823 11.729544 11.589893 29 C 9.484143 8.808668 3.773570 10.773914 10.173696 30 C 10.516431 10.035444 4.287113 11.844485 11.413464 31 C 11.863764 11.254917 5.718557 13.177800 12.623829 32 H 2.750800 3.875586 4.322182 3.984578 4.844334 33 H 4.150716 4.513176 3.658330 5.485795 5.770675 34 H 2.899247 4.129659 4.834860 4.175030 5.123534 35 H 4.565972 3.870254 4.130827 5.587100 5.018748 36 H 3.364336 3.039766 5.372656 4.150222 3.879281 37 H 4.545039 4.663454 4.312807 5.510136 5.607953 38 H 4.046157 2.921341 4.972872 5.106186 4.246307 39 H 3.357206 1.083064 6.672898 3.874102 2.149164 40 H 2.155453 3.874016 8.687716 1.082999 3.416589 41 H 3.846342 2.168148 8.978636 3.405835 1.083819 42 H 3.757342 4.831532 7.138486 4.449516 5.402925 43 H 7.626132 8.394218 2.219612 8.966723 9.645531 44 H 5.868455 4.968233 7.983398 6.453536 5.624265 45 H 9.290493 9.600230 2.749762 10.661747 10.942286 46 H 7.405570 6.685399 2.681148 8.666904 8.047852 47 H 11.295278 11.235426 4.663566 12.666234 12.615870 48 H 9.823507 8.890931 4.640232 11.059294 10.223470 21 22 23 24 25 21 C 0.000000 22 C 6.943308 0.000000 23 C 5.129737 8.899991 0.000000 24 C 7.838081 2.544370 9.852578 0.000000 25 C 2.099214 7.726588 5.714601 7.954195 0.000000 26 C 8.875840 3.033866 11.155544 1.407328 9.062971 27 C 8.000813 3.787499 9.818313 1.406721 7.761182 28 C 9.906448 4.420295 12.263394 2.432157 9.877409 29 C 9.127712 4.971501 11.055356 2.432745 8.692948 30 C 10.027417 5.233402 12.225477 2.812987 9.714743 31 C 11.248676 6.641128 13.498548 4.244446 10.783726 32 H 4.989949 4.226895 4.861207 5.705574 6.084192 33 H 3.204471 3.880074 6.150071 4.678507 3.884448 34 H 2.655002 4.679371 5.113895 6.091496 4.152832 35 H 6.455626 4.891421 5.748514 4.940997 6.582728 36 H 6.208068 5.794531 4.341535 6.430678 6.653095 37 H 7.054627 4.629033 5.957324 5.383871 7.647083 38 H 3.702209 5.725659 5.152533 5.656074 3.169589 39 H 4.720047 7.344113 3.376330 7.485056 4.333908 40 H 5.113154 8.550695 2.165311 10.020234 6.412854 41 H 5.820936 9.491625 2.147123 9.899345 5.615804 42 H 1.080713 7.014784 5.213831 8.231947 3.158070 43 H 7.690996 1.079841 9.873183 2.951853 8.542309 44 H 3.144089 8.542264 6.316942 8.513327 1.081196 45 H 9.028876 2.735608 11.396903 2.167921 9.443131 46 H 7.407595 4.055291 8.919103 2.150480 7.063863 47 H 10.753043 5.077770 13.250807 3.414146 10.783574 48 H 9.451703 5.912823 11.209082 3.415002 8.790570 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387553 2.794280 0.000000 29 C 2.794875 1.388583 2.431740 0.000000 30 C 2.418748 2.418250 1.406735 1.405440 0.000000 31 C 3.727251 3.727665 2.459377 2.459160 1.431459 32 H 6.831078 6.161179 8.101630 7.543433 8.420626 33 H 5.753261 4.996187 6.856359 6.232517 7.070170 34 H 7.117364 6.552932 8.336004 7.858212 8.671021 35 H 6.285708 4.731474 7.230799 5.923019 7.081891 36 H 7.731091 6.403238 8.795967 7.649617 8.767328 37 H 6.553370 5.577839 7.656697 6.836671 7.787075 38 H 6.978559 5.312917 7.832392 6.385975 7.580397 39 H 8.873707 7.092583 9.763273 8.170160 9.456500 40 H 11.188859 10.286172 12.429032 11.619809 12.634181 41 H 11.281102 9.559572 12.219754 10.643212 11.935967 42 H 9.202304 8.555154 10.313522 9.738615 10.564928 43 H 2.923098 4.331281 4.262423 5.333436 5.311657 44 H 9.618956 8.170576 10.320035 8.978990 10.031517 45 H 1.084352 3.408983 2.131690 3.879129 3.393993 46 H 3.398076 1.083120 3.877357 2.147252 3.402199 47 H 2.148135 3.878637 1.084361 3.414417 2.162360 48 H 3.879377 2.149702 3.414575 1.084506 2.161021 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388331 3.254081 0.000000 34 H 10.032075 2.624880 1.777958 0.000000 35 H 8.326872 3.063756 4.292562 4.775863 0.000000 36 H 10.051053 2.499874 4.737016 4.549359 1.775347 37 H 9.101047 2.477794 4.869303 4.902248 1.773626 38 H 8.746916 4.050819 2.622777 3.475649 3.514523 39 H 10.607107 4.337876 4.556520 4.591325 3.577539 40 H 13.994337 4.506859 6.160085 4.655365 6.452863 41 H 13.083966 5.824402 6.625319 6.122481 5.582666 42 H 11.832639 4.954452 3.585653 2.555279 6.887892 43 H 6.648869 5.159629 4.729030 5.470155 5.943556 44 H 11.001953 7.017042 4.781268 5.205429 7.182498 45 H 4.589106 6.864573 5.939055 7.127607 6.753705 46 H 4.603561 5.596222 4.531028 6.060435 3.866550 47 H 2.682179 8.978462 7.733081 9.167102 8.252394 48 H 2.681941 8.070519 6.731779 8.385168 6.132955 36 37 38 39 40 36 H 0.000000 37 H 1.771298 0.000000 38 H 4.017899 4.842630 0.000000 39 H 3.204985 4.743534 2.432530 0.000000 40 H 4.946967 6.149108 6.084155 4.957014 0.000000 41 H 4.553216 6.318653 4.793132 2.499089 4.304689 42 H 6.468425 7.230164 4.530892 5.380004 4.748335 43 H 6.824788 5.582170 6.726609 8.407059 9.393001 44 H 7.344269 8.397223 3.696207 4.729221 7.238745 45 H 8.043327 6.772277 7.496554 9.374335 11.223361 46 H 5.570164 4.956681 4.420772 6.082967 9.537940 47 H 9.782903 8.574571 8.855629 10.817274 13.327536 48 H 7.892511 7.243221 6.477470 8.146395 11.963332 41 42 43 44 45 41 H 0.000000 42 H 6.270144 0.000000 43 H 10.538427 7.691105 0.000000 44 H 5.900988 4.174080 9.359446 0.000000 45 H 11.715535 9.233308 2.257594 10.081202 0.000000 46 H 8.547156 8.024500 4.805797 7.449959 4.302912 47 H 13.267769 11.112973 4.708486 11.232089 2.452897 48 H 10.589350 10.151117 6.355243 8.958763 4.963610 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478284 4.310816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620757 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2348878786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000004 0.000013 0.000009 Rot= 1.000000 0.000001 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000002351 -0.000003317 -0.000000375 2 9 0.000000123 -0.000003656 0.000000092 3 9 0.000004243 0.000001446 0.000000954 4 8 -0.000002680 0.000003173 0.000003493 5 7 0.000005779 -0.000000509 -0.000004234 6 7 0.000002576 -0.000003501 -0.000007471 7 7 -0.000001556 -0.000007280 0.000003686 8 7 -0.000007333 0.000000023 0.000008889 9 7 0.000004287 0.000005083 -0.000002083 10 6 0.000000675 0.000005574 -0.000003650 11 6 0.000002985 -0.000007979 -0.000001285 12 6 -0.000001727 0.000002169 0.000004683 13 6 0.000002111 -0.000000871 0.000004608 14 6 -0.000000170 0.000003094 -0.000001676 15 6 -0.000004327 0.000000748 0.000000115 16 6 -0.000002187 -0.000000695 -0.000005029 17 6 -0.000000358 0.000000998 0.000000039 18 6 -0.000001353 0.000003223 -0.000000406 19 6 0.000005453 -0.000001091 0.000003292 20 6 0.000003186 0.000003023 -0.000000391 21 6 -0.000003701 0.000002385 0.000003851 22 6 0.000002008 -0.000003763 -0.000003945 23 6 -0.000008599 -0.000000464 -0.000002736 24 6 -0.000000191 0.000000465 -0.000000450 25 6 0.000004344 -0.000001589 0.000010334 26 6 -0.000001985 -0.000002691 0.000000882 27 6 0.000000646 0.000001057 0.000000006 28 6 0.000005308 0.000000867 -0.000000697 29 6 -0.000001130 0.000003572 -0.000003942 30 6 -0.000000061 0.000001882 -0.000000420 31 6 -0.000006505 0.000000422 0.000002931 32 1 0.000000202 -0.000000702 -0.000004156 33 1 -0.000000473 -0.000002388 0.000000979 34 1 0.000002385 -0.000001559 0.000000605 35 1 0.000000224 0.000001716 -0.000003524 36 1 0.000000066 0.000001863 -0.000002822 37 1 0.000000376 0.000000990 -0.000004079 38 1 -0.000001943 -0.000001020 0.000002437 39 1 -0.000001013 0.000003299 -0.000000283 40 1 -0.000000652 -0.000002058 -0.000001571 41 1 -0.000000481 0.000003344 0.000000355 42 1 0.000000781 -0.000003972 0.000002761 43 1 -0.000000550 -0.000005183 -0.000001837 44 1 -0.000000646 0.000000220 0.000006941 45 1 0.000000808 -0.000001675 -0.000003545 46 1 -0.000000264 0.000002279 -0.000000376 47 1 -0.000000635 -0.000000737 -0.000001948 48 1 -0.000000398 0.000003783 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010334 RMS 0.000003161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007678 RMS 0.000001546 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.43D-09 DEPred=-6.14D-09 R= 8.84D-01 Trust test= 8.84D-01 RLast= 8.01D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00243 0.00331 0.00412 0.00525 Eigenvalues --- 0.00697 0.00959 0.01260 0.01395 0.01463 Eigenvalues --- 0.01679 0.01740 0.01850 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02165 0.02189 Eigenvalues --- 0.02197 0.02226 0.02229 0.02238 0.02251 Eigenvalues --- 0.02399 0.02443 0.02495 0.02897 0.03741 Eigenvalues --- 0.04397 0.04813 0.05026 0.05293 0.05510 Eigenvalues --- 0.05622 0.05675 0.05840 0.06060 0.06832 Eigenvalues --- 0.07864 0.08106 0.08232 0.09387 0.12712 Eigenvalues --- 0.14731 0.15400 0.15964 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16019 0.16088 0.16118 0.16210 0.17138 Eigenvalues --- 0.17786 0.19049 0.19547 0.20536 0.21968 Eigenvalues --- 0.22389 0.22684 0.23246 0.23642 0.23902 Eigenvalues --- 0.24146 0.24350 0.24858 0.25001 0.25019 Eigenvalues --- 0.25077 0.25392 0.25690 0.25722 0.26188 Eigenvalues --- 0.26875 0.27324 0.28222 0.28592 0.30583 Eigenvalues --- 0.31069 0.32060 0.33222 0.34043 0.34435 Eigenvalues --- 0.34532 0.34628 0.34685 0.34793 0.35116 Eigenvalues --- 0.35253 0.35435 0.35455 0.35532 0.35596 Eigenvalues --- 0.35624 0.35648 0.35756 0.35920 0.36107 Eigenvalues --- 0.36361 0.40726 0.40858 0.41138 0.41746 Eigenvalues --- 0.42093 0.42493 0.43814 0.44551 0.45099 Eigenvalues --- 0.45692 0.46150 0.46506 0.46903 0.47077 Eigenvalues --- 0.47481 0.47856 0.48445 0.49294 0.51159 Eigenvalues --- 0.51350 0.53112 0.53989 0.54610 0.60112 Eigenvalues --- 0.62410 0.64102 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.66336235D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22863 -0.22863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33809 0.00000 -0.00001 0.00001 -0.00000 3.33809 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54975 -0.00000 -0.00000 -0.00001 -0.00001 2.54974 R5 2.67575 -0.00000 0.00000 -0.00001 -0.00001 2.67574 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57540 -0.00001 -0.00000 -0.00001 -0.00001 2.57538 R8 2.75627 -0.00000 -0.00000 -0.00001 -0.00001 2.75626 R9 2.54549 0.00001 0.00000 0.00001 0.00001 2.54550 R10 2.45668 0.00000 0.00000 0.00000 0.00001 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00001 2.50970 R14 2.56826 0.00000 -0.00000 0.00001 0.00000 2.56826 R15 2.20057 0.00001 0.00000 0.00000 0.00000 2.20057 R16 2.97106 0.00000 -0.00000 0.00001 0.00001 2.97107 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 0.00000 2.91496 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85856 -0.00000 0.00000 -0.00000 -0.00000 2.85856 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64290 -0.00000 0.00000 -0.00000 -0.00000 2.64290 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00001 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62590 0.00000 0.00000 0.00000 0.00001 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62414 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65946 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 -0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62404 0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65835 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70507 -0.00000 -0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 0.00000 1.55795 A2 1.87562 -0.00000 -0.00000 -0.00001 -0.00001 1.87560 A3 2.10128 -0.00000 0.00001 -0.00001 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00001 0.00001 1.90667 A5 2.27510 0.00000 -0.00001 -0.00000 -0.00001 2.27509 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79289 -0.00000 0.00000 -0.00001 -0.00001 1.79288 A8 1.79309 -0.00001 0.00000 -0.00001 -0.00001 1.79308 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90410 -0.00000 0.00000 -0.00001 -0.00001 1.90409 A11 1.93048 -0.00000 0.00001 -0.00002 -0.00000 1.93048 A12 1.91935 0.00000 -0.00001 0.00002 0.00001 1.91936 A13 1.91036 -0.00000 -0.00000 -0.00000 -0.00001 1.91035 A14 1.92812 0.00000 0.00000 0.00001 0.00001 1.92813 A15 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97976 0.00000 -0.00001 0.00000 -0.00000 1.97976 A17 1.85175 -0.00000 -0.00000 -0.00001 -0.00001 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86903 0.00000 0.00000 0.00001 0.00001 1.86904 A21 1.95459 -0.00000 0.00000 -0.00001 -0.00001 1.95458 A22 1.88914 0.00000 0.00001 0.00000 0.00001 1.88915 A23 1.87309 0.00000 -0.00000 0.00001 0.00000 1.87309 A24 1.89727 0.00000 -0.00000 -0.00001 -0.00001 1.89726 A25 1.94224 0.00000 -0.00000 0.00001 0.00001 1.94225 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14556 0.00001 -0.00001 0.00002 0.00001 2.14557 A28 2.10996 -0.00000 0.00001 -0.00001 -0.00001 2.10995 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92869 0.00000 0.00000 0.00001 0.00001 1.92869 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91788 -0.00000 -0.00000 -0.00000 -0.00001 1.91787 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10638 0.00000 0.00001 0.00000 0.00001 2.10639 A38 2.19750 -0.00000 -0.00001 -0.00000 -0.00001 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16135 0.00000 -0.00000 0.00000 0.00000 2.16135 A42 2.13340 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 A44 2.09025 -0.00000 -0.00000 -0.00001 -0.00001 2.09024 A45 1.99848 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07733 0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00001 2.20736 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11150 0.00000 0.00000 0.00001 0.00001 2.11151 A50 2.12532 -0.00000 -0.00001 -0.00001 -0.00001 2.12531 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 0.00000 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2.11159 A73 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07514 A74 2.09646 -0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09269 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A78 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09230 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A81 2.08918 0.00000 0.00000 0.00000 0.00001 2.08918 A82 2.09637 -0.00000 -0.00000 -0.00000 -0.00001 2.09636 A83 2.09764 -0.00000 -0.00000 0.00000 0.00000 2.09764 A84 3.14146 -0.00000 -0.00000 -0.00001 -0.00001 3.14145 A85 3.14130 -0.00000 0.00001 -0.00001 -0.00000 3.14130 D1 0.00670 0.00000 0.00000 -0.00002 -0.00002 0.00668 D2 3.11229 -0.00000 0.00003 -0.00006 -0.00003 3.11226 D3 -0.00336 0.00000 -0.00002 0.00006 0.00004 -0.00332 D4 3.13672 0.00000 -0.00001 0.00004 0.00003 3.13675 D5 -2.79918 -0.00000 -0.00004 -0.00005 -0.00010 -2.79928 D6 -0.72165 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-3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000788 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-1.498955D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764254 -1.779796 2.571958 2 9 0 -3.577746 -1.139305 1.743067 3 9 0 -7.049490 -1.127866 -1.420594 4 8 0 -0.882439 0.274181 -1.279840 5 7 0 -2.122175 2.064595 0.712182 6 7 0 1.551501 -1.020704 0.240396 7 7 0 -1.799270 2.770870 -0.407740 8 7 0 -3.447437 3.818563 0.734407 9 7 0 8.667863 0.997757 -1.656693 10 6 0 -1.573656 -0.217557 -0.146132 11 6 0 -0.893209 -1.575597 0.259591 12 6 0 -1.443132 0.809673 1.014574 13 6 0 -3.058493 -0.466929 -0.481500 14 6 0 -0.817738 -2.546714 -0.933104 15 6 0 0.479840 -1.401641 0.870069 16 6 0 -3.987550 -0.910912 0.464917 17 6 0 -3.547670 -0.259401 -1.777345 18 6 0 2.666002 -0.992362 1.062377 19 6 0 -5.327042 -1.140605 0.184136 20 6 0 -4.884614 -0.475799 -2.111504 21 6 0 -3.105044 2.705821 1.373442 22 6 0 2.426276 -1.373341 2.361529 23 6 0 -5.752008 -0.912997 -1.119134 24 6 0 3.961048 -0.571653 0.497240 25 6 0 -2.625268 3.807692 -0.347709 26 6 0 5.140681 -0.577545 1.264706 27 6 0 4.032664 -0.150465 -0.843036 28 6 0 6.350633 -0.175563 0.717224 29 6 0 5.237882 0.253487 -1.401995 30 6 0 6.408413 0.244289 -0.624153 31 6 0 7.654304 0.659637 -1.193637 32 1 0 -1.532763 -2.017313 1.028070 33 1 0 -0.384679 1.023914 1.175162 34 1 0 -1.874345 0.421602 1.936238 35 1 0 -0.168722 -2.145148 -1.712305 36 1 0 -1.810777 -2.717997 -1.355429 37 1 0 -0.414657 -3.508402 -0.604693 38 1 0 -1.072622 1.231550 -1.347263 39 1 0 -2.850894 0.073911 -2.536577 40 1 0 -6.007301 -1.482962 0.954153 41 1 0 -5.250531 -0.311642 -3.118391 42 1 0 -3.526870 2.336819 2.297476 43 1 0 3.115801 -1.435939 3.190197 44 1 0 -2.626731 4.576594 -1.107822 45 1 0 5.120150 -0.901425 2.299353 46 1 0 3.127986 -0.143622 -1.438568 47 1 0 7.252053 -0.185676 1.319864 48 1 0 5.279118 0.576731 -2.436386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466571 0.000000 3 F 8.798869 4.697008 0.000000 4 O 4.665487 4.289590 6.325984 0.000000 5 N 5.154569 3.666931 6.246517 2.951385 0.000000 6 N 2.575298 5.346145 8.760561 3.148319 4.820534 7 N 6.013220 4.804000 6.617464 2.799034 1.362834 8 N 7.242690 5.061110 6.487371 4.816539 2.198458 9 N 9.384205 12.887216 15.862194 9.585084 11.098407 10 C 3.910809 2.904318 5.695408 1.415938 2.499158 11 C 2.852354 3.098030 6.397131 2.406583 3.868616 12 C 3.742105 2.980905 6.412126 2.421872 1.458551 13 C 5.065632 2.381263 4.152926 2.433475 2.951301 14 C 3.921266 4.093939 6.409798 2.842862 5.066823 15 C 1.766442 4.158720 7.874828 3.047342 4.337073 16 C 5.270126 1.361532 3.602458 3.753709 3.520568 17 C 6.310367 3.628834 3.625500 2.763273 3.691983 18 C 2.552554 6.282462 10.028674 4.436389 5.691596 19 C 6.573748 2.343140 2.354176 4.888695 4.563257 20 C 7.452847 4.123816 2.364157 4.155904 4.696581 21 C 6.043896 3.891666 6.169477 4.229982 1.347022 22 C 1.723891 6.040327 10.205629 5.188592 5.935331 23 C 7.539043 3.601503 1.349262 5.014770 5.039390 24 C 3.997944 7.662097 11.190148 5.228079 6.633371 25 C 7.157747 5.454479 6.714504 4.048706 2.101157 26 C 4.723074 8.749593 12.494558 6.593795 7.748243 27 C 4.999940 8.098399 11.140154 4.952713 6.723633 28 C 6.100920 10.027654 13.602957 7.517171 8.763949 29 C 6.319801 9.462906 12.364789 6.121575 7.868945 30 C 6.794746 10.355744 13.551100 7.320338 8.824412 31 C 8.222124 11.748164 14.813786 8.545876 10.059105 32 H 2.777822 2.337536 6.100930 3.316672 4.136322 33 H 3.336447 3.898424 7.469124 2.614746 2.077561 34 H 3.494639 2.318474 6.360134 3.368793 2.063773 35 H 4.399867 4.957091 6.961676 2.559213 5.236033 36 H 4.789089 3.900657 5.475115 3.133792 5.219690 37 H 3.803817 4.596709 7.096031 3.870734 5.975623 38 H 5.272818 4.631062 6.426133 0.978402 2.456998 39 H 6.527071 4.507278 4.507538 2.343994 3.879212 40 H 6.968455 2.577445 2.617570 5.860246 5.266680 41 H 8.409113 5.207399 2.604802 4.775320 5.486930 42 H 5.952781 3.520425 6.183602 4.903537 2.135516 43 H 2.455653 6.854616 11.166354 6.236318 6.769837 44 H 8.089701 6.457824 7.224921 4.645740 3.142790 45 H 4.451929 8.718913 12.727507 7.086872 7.985466 46 H 4.934432 7.488727 10.224974 4.035253 6.088197 47 H 6.797094 10.879938 14.592189 8.552186 9.659666 48 H 7.142879 9.942668 12.487276 6.276457 8.179630 6 7 8 9 10 6 N 0.000000 7 N 5.101351 0.000000 8 N 6.975094 2.262436 0.000000 9 N 7.636474 10.689466 12.667075 0.000000 10 C 3.249778 3.008328 4.536152 10.423411 0.000000 11 C 2.506967 4.489772 5.987194 10.085058 1.572225 12 C 3.594087 2.448695 3.626176 10.459601 1.555467 13 C 4.698920 3.474827 4.471594 11.875765 1.542530 14 C 3.052721 5.432873 7.086090 10.152019 2.572102 15 C 1.300022 4.923107 6.533945 8.898615 2.579063 16 C 5.544687 4.370997 4.767838 12.973192 2.584764 17 C 5.536462 3.757028 4.790484 12.280645 2.561121 18 C 1.385124 6.021779 7.786315 6.883040 4.476106 19 C 6.879819 5.300484 5.331892 14.276506 3.879304 20 C 6.874004 4.791974 5.348480 13.639936 3.858992 21 C 6.070766 2.209499 1.328078 12.276015 3.633235 22 C 2.321377 6.534415 8.006491 7.792665 4.860417 23 C 7.429749 5.449871 5.579814 14.555845 4.346147 24 C 2.464454 6.721065 8.614865 5.408935 5.583212 25 C 6.411293 1.326980 1.359065 11.710848 4.165231 26 C 3.758699 7.884915 9.662440 4.843258 6.870399 27 C 2.843820 6.537212 8.613560 4.844122 5.649868 28 C 4.896253 8.738875 10.580903 3.518766 7.971292 29 C 4.232070 7.539713 9.628539 3.519030 6.942343 30 C 5.092862 8.590489 10.571608 2.595951 8.009697 31 C 6.490316 9.718282 11.702342 1.164494 9.328558 32 H 3.335617 5.005923 6.148956 10.970477 2.149312 33 H 2.966993 2.749273 4.169510 9.485178 2.168118 34 H 4.085651 3.319477 3.931712 11.152544 2.198909 35 H 2.834886 5.341143 7.232027 9.379028 2.853479 36 H 4.090522 5.570090 7.054976 11.122026 2.787620 37 H 3.281554 6.433133 8.042100 10.193348 3.518980 38 H 3.805172 1.944280 4.082369 9.748202 1.947733 39 H 5.318914 3.593250 5.007756 11.589195 2.725898 40 H 7.606486 6.136560 5.891296 15.110623 4.740157 41 H 7.619177 5.362901 5.929064 14.056058 4.728909 42 H 6.426071 3.239011 2.155240 12.889532 4.038700 43 H 3.364637 7.402724 8.758812 7.761482 5.882734 44 H 7.113724 2.106050 2.154525 11.860742 5.001770 45 H 4.121746 8.288093 9.906104 5.643001 7.159268 46 H 2.464447 5.816762 7.978529 5.660438 4.876607 47 H 5.861639 9.677408 11.439221 3.502131 8.946692 48 H 4.859227 7.683308 9.834437 3.502681 7.268884 11 12 13 14 15 11 C 0.000000 12 C 2.561626 0.000000 13 C 2.542993 2.545063 0.000000 14 C 1.539899 3.930637 3.090378 0.000000 15 C 1.512683 2.934044 3.901311 2.499267 0.000000 16 C 3.171578 3.120352 1.398561 3.831190 4.512487 17 C 3.595503 3.656066 1.400563 3.660201 4.953217 18 C 3.694945 4.487159 5.952267 4.305161 2.232442 19 C 4.455759 4.424701 2.458298 4.853781 5.853079 20 C 4.771054 4.823754 2.447797 4.713469 6.206797 21 C 4.946051 2.546786 3.675503 6.175844 5.475037 22 C 3.934213 4.642430 6.243964 4.770224 2.452318 23 C 5.093903 5.107516 2.803672 5.201024 6.559850 24 C 4.962680 5.601862 7.088219 5.365030 3.598151 25 C 5.687587 3.498769 4.298601 6.632370 6.185615 26 C 6.197919 6.733018 8.383790 6.649118 4.749559 27 C 5.245095 5.861478 7.107416 5.410779 4.137962 28 C 7.392075 7.861417 9.489651 7.728614 5.999403 29 C 6.610348 7.126366 8.378314 6.688163 5.526363 30 C 7.576720 8.040637 9.494656 7.752575 6.331648 31 C 8.953666 9.362801 10.795384 9.062233 7.744720 32 H 1.093024 2.828439 2.647706 2.153539 2.110589 33 H 2.802558 1.091792 3.480865 4.169139 2.593028 34 H 2.786140 1.089040 2.834987 4.261507 3.162771 35 H 2.176613 4.217933 3.561190 1.090702 2.764433 36 H 2.180664 4.265739 2.718061 1.092621 3.454354 37 H 2.170653 4.724993 4.031824 1.093239 2.722773 38 H 3.239482 2.427660 2.752828 3.809433 3.776294 39 H 3.791037 3.890220 2.135169 3.684090 4.987613 40 H 5.161873 5.107981 3.433496 5.623599 6.488196 41 H 5.656377 5.730186 3.432541 5.424083 7.066333 42 H 5.137717 2.884437 3.975310 6.451739 5.662800 43 H 4.967909 5.528108 7.248603 5.805874 3.511761 44 H 6.536388 4.482763 5.100571 7.351497 7.021548 45 H 6.385580 6.903273 8.649401 6.958037 4.881142 46 H 4.593943 5.274637 6.268415 4.647482 3.731635 47 H 8.330748 8.757292 10.470500 8.704706 6.895198 48 H 7.070957 7.559896 8.627083 7.013374 6.154646 16 17 18 19 20 16 C 0.000000 17 C 2.376069 0.000000 18 C 6.680820 6.871025 0.000000 19 C 1.387746 2.791074 8.042515 0.000000 20 C 2.762606 1.394958 8.206836 2.430570 0.000000 21 C 3.832100 4.349243 6.861363 4.598556 5.043255 22 C 6.704337 7.352494 1.374922 8.056622 8.617582 23 C 2.371189 2.391555 8.696447 1.389573 1.388637 24 C 7.955900 7.851884 1.474286 9.310766 9.222823 25 C 4.978092 4.408620 7.281923 5.662870 5.154020 26 C 9.169264 9.211012 2.517349 10.538402 10.579021 27 C 8.161670 7.638473 2.491416 9.467818 9.012919 28 C 10.367372 10.208149 3.789827 11.729603 11.589763 29 C 9.484186 8.808511 3.773570 10.773901 10.173504 30 C 10.516492 10.035295 4.287112 11.844500 11.413291 31 C 11.863818 11.254758 5.718553 13.177803 12.623635 32 H 2.750862 3.875624 4.322191 3.984645 4.844388 33 H 4.150744 4.513171 3.658517 5.485821 5.770678 34 H 2.899313 4.129707 4.835047 4.175102 5.123599 35 H 4.565860 3.870085 4.130791 5.586937 5.018538 36 H 3.364158 3.039656 5.372630 4.150006 3.879120 37 H 4.544952 4.663356 4.312777 5.510013 5.607822 38 H 4.046102 2.921262 4.972872 5.106114 4.246221 39 H 3.357206 1.083064 6.672747 3.874099 2.149160 40 H 2.155456 3.874012 8.687842 1.082999 3.416585 41 H 3.846342 2.168148 8.978513 3.405836 1.083820 42 H 3.757426 4.831662 7.138668 4.449641 5.403091 43 H 7.626297 8.394199 2.219617 8.966897 9.645545 44 H 5.868394 4.968223 7.983487 6.453464 5.624241 45 H 9.290610 9.600144 2.749767 10.661857 10.942217 46 H 7.405595 6.685250 2.681141 8.666871 8.047667 47 H 11.295378 11.235309 4.663572 12.666310 12.615750 48 H 9.823531 8.890761 4.640233 11.059250 10.223248 21 22 23 24 25 21 C 0.000000 22 C 6.943442 0.000000 23 C 5.129834 8.900070 0.000000 24 C 7.838318 2.544368 9.852545 0.000000 25 C 2.099206 7.726653 5.714588 7.954380 0.000000 26 C 8.876053 3.033861 11.155532 1.407329 9.063120 27 C 8.001127 3.787499 9.818223 1.406722 7.761470 28 C 9.906706 4.420293 12.263357 2.432158 9.877611 29 C 9.128057 4.971500 11.055242 2.432746 8.693274 30 C 10.027732 5.233397 12.225390 2.812984 9.715022 31 C 11.249015 6.641121 13.498442 4.244441 10.784036 32 H 4.989925 4.226914 4.861278 5.705583 6.084161 33 H 3.204452 3.880176 6.150093 4.678756 3.884430 34 H 2.654999 4.679533 5.113973 6.091722 4.152819 35 H 6.455673 4.891403 5.748315 4.940949 6.582784 36 H 6.208032 5.794522 4.341332 6.430640 6.653083 37 H 7.054628 4.629024 5.957188 5.383823 7.647096 38 H 3.702222 5.725634 5.152454 5.656108 3.169594 39 H 4.720147 7.344011 3.376329 7.484874 4.333955 40 H 5.113199 8.550903 2.165307 10.020341 6.412802 41 H 5.821061 9.491580 2.147123 9.899170 5.615834 42 H 1.080712 7.014936 5.213997 8.232191 3.158063 43 H 7.691144 1.079840 9.873289 2.951856 8.542384 44 H 3.144080 8.542307 6.316889 8.513489 1.081195 45 H 9.029029 2.735604 11.396930 2.167921 9.443211 46 H 7.407928 4.055287 8.918984 2.150478 7.064190 47 H 10.753283 5.077770 13.250785 3.414147 10.783750 48 H 9.452089 5.912823 11.208933 3.415004 8.790960 26 27 28 29 30 26 C 0.000000 27 C 2.419230 0.000000 28 C 1.387554 2.794283 0.000000 29 C 2.794880 1.388583 2.431745 0.000000 30 C 2.418748 2.418248 1.406736 1.405441 0.000000 31 C 3.727247 3.727662 2.459372 2.459160 1.431457 32 H 6.831090 6.161180 8.101641 7.543433 8.420627 33 H 5.753460 4.996520 6.856594 6.232856 7.070463 34 H 7.117573 6.553196 8.336237 7.858488 8.671281 35 H 6.285677 4.731389 7.230758 5.922931 7.081821 36 H 7.731068 6.403169 8.795934 7.649541 8.767268 37 H 6.553348 5.577743 7.656659 6.836571 7.786999 38 H 6.978563 5.313018 7.832418 6.386084 7.580465 39 H 8.873523 7.092376 9.763070 8.169934 9.456276 40 H 11.189001 10.286221 12.429157 11.619847 12.634255 41 H 11.280937 9.559337 12.219552 10.642941 11.935713 42 H 9.202531 8.555463 10.313793 9.738955 10.565247 43 H 2.923097 4.331287 4.262426 5.333443 5.311660 44 H 9.619082 8.170847 10.320216 8.979306 10.031781 45 H 1.084351 3.408985 2.131689 3.879132 3.393991 46 H 3.398076 1.083120 3.877359 2.147253 3.402198 47 H 2.148137 3.878639 1.084360 3.414420 2.162360 48 H 3.879381 2.149703 3.414578 1.084505 2.161021 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388633 3.254043 0.000000 34 H 10.032344 2.624834 1.777954 0.000000 35 H 8.326799 3.063756 4.292675 4.775900 0.000000 36 H 10.050987 2.499863 4.737039 4.549307 1.775348 37 H 9.100964 2.477786 4.869361 4.902240 1.773626 38 H 8.746995 4.050808 2.622786 3.475651 3.514595 39 H 10.606872 4.337902 4.556504 4.591362 3.577386 40 H 13.994398 4.506938 6.160126 4.655447 6.452712 41 H 13.083685 5.824453 6.625317 6.122545 5.582437 42 H 11.832982 4.954424 3.585620 2.555267 6.887926 43 H 6.648868 5.159645 4.729123 5.470323 5.943534 44 H 11.002254 7.017008 4.781250 5.205415 7.182550 45 H 4.589100 6.864592 5.939182 7.127777 6.753696 46 H 4.603561 5.596213 4.531396 6.060702 3.866436 47 H 2.682172 8.978476 7.733287 9.167325 8.252362 48 H 2.681941 8.070516 6.732150 8.385459 6.132852 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017943 4.842672 0.000000 39 H 3.204950 4.743458 2.432457 0.000000 40 H 4.946746 6.148990 6.084090 4.957011 0.000000 41 H 4.553075 6.318515 4.793043 2.499083 4.304685 42 H 6.468373 7.230149 4.530902 5.380126 4.748450 43 H 6.824775 5.582153 6.726584 8.406964 9.393248 44 H 7.344259 8.397236 3.696202 4.729243 7.238661 45 H 8.043327 6.772289 7.496520 9.374169 11.223543 46 H 5.570072 4.956553 4.420921 6.082758 9.537946 47 H 9.782879 8.574548 8.855637 10.817072 13.327684 48 H 7.892421 7.243099 6.477621 8.146162 11.963333 41 42 43 44 45 41 H 0.000000 42 H 6.270324 0.000000 43 H 10.538398 7.691276 0.000000 44 H 5.900979 4.174074 9.359498 0.000000 45 H 11.715409 9.233482 2.257592 10.081255 0.000000 46 H 8.546905 8.024819 4.805799 7.450275 4.302911 47 H 13.267576 11.113230 4.708490 11.232242 2.452898 48 H 10.589043 10.151491 6.355251 8.959154 4.963612 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478289 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690299 0.0620744 0.0589362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2286761442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000003 0.000002 -0.000020 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2363 2256. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000002365 -0.000005971 -0.000001443 2 9 0.000001005 -0.000003112 -0.000000469 3 9 0.000000767 0.000000883 -0.000000123 4 8 -0.000001642 0.000001854 0.000001227 5 7 0.000000225 -0.000003685 0.000000397 6 7 0.000001200 -0.000002419 -0.000003910 7 7 0.000000415 0.000001765 0.000009489 8 7 -0.000002719 0.000000211 0.000006152 9 7 0.000001041 0.000003985 -0.000000849 10 6 0.000000292 0.000000764 -0.000001948 11 6 0.000001028 -0.000002385 -0.000001568 12 6 -0.000001762 -0.000002436 0.000001950 13 6 0.000001011 -0.000000131 0.000003833 14 6 -0.000000020 0.000002321 -0.000001486 15 6 -0.000002340 0.000002697 -0.000001911 16 6 0.000000672 -0.000000372 -0.000002749 17 6 -0.000000260 0.000001638 0.000000067 18 6 0.000001166 -0.000000947 -0.000001166 19 6 0.000000384 -0.000001195 -0.000000683 20 6 0.000000972 0.000002607 -0.000000338 21 6 0.000001373 -0.000000531 0.000004920 22 6 0.000000010 -0.000000922 -0.000002793 23 6 -0.000002021 0.000000110 0.000000845 24 6 -0.000000800 -0.000000111 -0.000001279 25 6 -0.000001002 -0.000001362 0.000002585 26 6 -0.000000976 -0.000001563 -0.000000845 27 6 0.000000322 0.000001106 0.000001048 28 6 0.000002372 0.000000685 -0.000002039 29 6 -0.000000523 0.000003168 -0.000002209 30 6 -0.000000316 0.000001548 0.000000121 31 6 -0.000001893 0.000002087 0.000000962 32 1 -0.000000288 -0.000001608 -0.000002709 33 1 0.000000040 -0.000001917 0.000001250 34 1 0.000000901 -0.000002409 0.000001474 35 1 0.000000305 0.000001923 -0.000003474 36 1 0.000000406 0.000001383 -0.000003176 37 1 0.000000785 0.000000627 -0.000004624 38 1 -0.000000750 0.000000799 0.000001378 39 1 -0.000000969 0.000003093 -0.000000012 40 1 0.000000320 -0.000002078 -0.000000995 41 1 -0.000000175 0.000003370 0.000000567 42 1 0.000000611 -0.000003895 0.000003624 43 1 0.000000048 -0.000003960 -0.000001855 44 1 -0.000000994 0.000001135 0.000006886 45 1 0.000000528 -0.000002155 -0.000002303 46 1 -0.000000441 0.000002346 -0.000000888 47 1 -0.000000221 -0.000000771 -0.000001490 48 1 -0.000000448 0.000003832 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009489 RMS 0.000002172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002388 RMS 0.000000614 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.35D-09 DEPred=-1.50D-09 R= 9.01D-01 Trust test= 9.01D-01 RLast= 4.99D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00242 0.00311 0.00447 0.00501 Eigenvalues --- 0.00726 0.00959 0.01295 0.01405 0.01464 Eigenvalues --- 0.01650 0.01740 0.01851 0.02001 0.02017 Eigenvalues --- 0.02081 0.02086 0.02105 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02233 0.02243 0.02400 Eigenvalues --- 0.02440 0.02466 0.02736 0.02897 0.03757 Eigenvalues --- 0.04793 0.04901 0.05170 0.05297 0.05508 Eigenvalues --- 0.05621 0.05677 0.05812 0.06096 0.06864 Eigenvalues --- 0.07885 0.08153 0.08177 0.09403 0.12627 Eigenvalues --- 0.14854 0.15366 0.15779 0.15997 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16018 0.16060 0.16122 0.16219 0.17184 Eigenvalues --- 0.17831 0.18838 0.19733 0.20599 0.21977 Eigenvalues --- 0.22374 0.22706 0.22925 0.23622 0.23910 Eigenvalues --- 0.24002 0.24336 0.24835 0.24948 0.25002 Eigenvalues --- 0.25060 0.25440 0.25667 0.25728 0.26068 Eigenvalues --- 0.26834 0.27303 0.28078 0.28595 0.30471 Eigenvalues --- 0.31101 0.31892 0.33050 0.34118 0.34436 Eigenvalues --- 0.34535 0.34636 0.34675 0.34833 0.35107 Eigenvalues --- 0.35319 0.35436 0.35464 0.35513 0.35535 Eigenvalues --- 0.35628 0.35646 0.35799 0.35905 0.36115 Eigenvalues --- 0.36278 0.40607 0.41070 0.41128 0.41400 Eigenvalues --- 0.41940 0.42456 0.43925 0.44600 0.45245 Eigenvalues --- 0.45721 0.46132 0.46384 0.46900 0.47068 Eigenvalues --- 0.47287 0.47980 0.48435 0.49452 0.50785 Eigenvalues --- 0.51214 0.52987 0.53592 0.54546 0.59504 Eigenvalues --- 0.62822 0.63140 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.89380801D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.31357263D-04 Quartic linear search produced a step of -0.12878. Iteration 1 RMS(Cart)= 0.00015703 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 3.33809 0.00000 0.00000 -0.00000 -0.00000 3.33809 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54974 -0.00000 0.00000 -0.00001 -0.00001 2.54973 R5 2.67574 -0.00000 0.00000 -0.00001 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00001 -0.00001 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00001 0.00001 2.54551 R10 2.45669 0.00000 -0.00000 0.00001 0.00001 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50970 0.00000 0.00000 -0.00000 -0.00000 2.50970 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97107 0.00000 -0.00000 0.00001 0.00001 2.97108 R17 2.93941 0.00000 -0.00000 0.00001 0.00001 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91496 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85856 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06551 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R24 2.64290 -0.00000 0.00000 -0.00000 -0.00000 2.64290 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 0.00000 -0.00000 -0.00000 2.59823 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62592 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62414 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65835 -0.00000 -0.00000 0.00000 0.00000 2.65835 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 -0.00000 -0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 -0.00001 -0.00000 1.87560 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90667 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27509 0.00000 0.00000 -0.00000 -0.00000 2.27509 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96258 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79308 -0.00000 0.00000 -0.00001 -0.00001 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93047 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00001 -0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00001 0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00001 0.00001 1.94558 A16 1.97976 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00001 -0.00001 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86904 0.00000 -0.00000 0.00001 0.00001 1.86905 A21 1.95458 0.00000 0.00000 -0.00000 0.00000 1.95458 A22 1.88915 -0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 0.00000 0.00000 1.87309 A24 1.89726 -0.00000 0.00000 -0.00001 -0.00001 1.89725 A25 1.94225 0.00000 -0.00000 0.00001 0.00001 1.94226 A26 1.90637 -0.00000 0.00000 -0.00001 -0.00000 1.90636 A27 2.14557 0.00000 -0.00000 0.00001 0.00001 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92869 0.00000 -0.00000 0.00001 0.00001 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 -0.00000 0.00001 0.00000 2.10640 A38 2.19749 0.00000 0.00000 -0.00001 -0.00001 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16135 0.00000 -0.00000 0.00000 0.00000 2.16135 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05951 0.00000 -0.00000 0.00001 0.00001 2.05952 A44 2.09024 -0.00000 0.00000 -0.00001 -0.00001 2.09024 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 A47 2.20736 -0.00000 0.00000 -0.00001 -0.00001 2.20735 A48 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11151 0.00000 -0.00000 0.00001 0.00001 2.11152 A50 2.12531 -0.00000 0.00000 -0.00001 -0.00001 2.12530 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A55 2.14361 -0.00000 0.00000 -0.00001 -0.00001 2.14360 A56 2.21039 0.00000 -0.00000 0.00000 0.00000 2.21039 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A59 2.25214 0.00000 -0.00000 0.00001 0.00001 2.25215 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06866 A61 2.08419 0.00000 -0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A64 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A65 2.06935 -0.00000 -0.00000 0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12315 0.00000 0.00000 -0.00000 -0.00000 2.12315 A68 2.15707 -0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 -0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 0.00000 -0.00000 0.00000 0.00000 2.11159 A73 2.07514 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09646 -0.00000 -0.00000 -0.00000 -0.00000 2.09646 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 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0.00001 3.14129 D28 -0.00789 -0.00000 -0.00000 -0.00000 -0.00001 -0.00790 D29 3.13814 0.00000 0.00000 0.00001 0.00001 3.13815 D30 -0.92770 0.00000 0.00001 0.00002 0.00003 -0.92766 D31 1.24888 0.00000 0.00001 0.00002 0.00003 1.24891 D32 -2.98733 0.00000 0.00001 0.00002 0.00003 -2.98730 D33 -2.99536 0.00000 0.00001 0.00001 0.00003 -2.99533 D34 -0.81879 -0.00000 0.00001 0.00002 0.00003 -0.81876 D35 1.22819 -0.00000 0.00001 0.00002 0.00003 1.22822 D36 1.16659 0.00000 0.00002 0.00001 0.00003 1.16662 D37 -2.94002 -0.00000 0.00002 0.00001 0.00003 -2.93999 D38 -0.89304 -0.00000 0.00001 0.00001 0.00003 -0.89302 D39 1.14737 -0.00000 -0.00000 0.00001 0.00001 1.14738 D40 -0.93908 -0.00000 -0.00000 0.00001 0.00001 -0.93907 D41 -3.03927 -0.00000 -0.00000 0.00002 0.00001 -3.03925 D42 -3.08890 -0.00000 -0.00000 0.00001 0.00001 -3.08889 D43 1.10784 0.00000 -0.00000 0.00002 0.00001 1.10785 D44 -0.99235 0.00000 -0.00000 0.00002 0.00002 -0.99234 D45 -0.97831 -0.00000 -0.00000 0.00001 0.00001 -0.97831 D46 -3.06476 -0.00000 -0.00000 0.00001 0.00001 -3.06475 D47 1.11823 0.00000 -0.00000 0.00002 0.00001 1.11825 D48 -3.10264 -0.00000 -0.00000 0.00000 0.00000 -3.10264 D49 0.04331 -0.00000 -0.00000 0.00001 0.00001 0.04331 D50 1.12335 -0.00000 -0.00000 0.00001 0.00000 1.12335 D51 -2.01389 -0.00000 -0.00001 0.00001 0.00001 -2.01388 D52 -0.99259 0.00000 -0.00000 0.00000 0.00000 -0.99259 D53 2.15335 0.00000 -0.00000 0.00001 0.00001 2.15336 D54 1.12849 -0.00000 -0.00000 -0.00002 -0.00002 1.12847 D55 -0.97681 -0.00000 -0.00000 -0.00002 -0.00002 -0.97683 D56 -3.06312 -0.00000 -0.00000 -0.00002 -0.00002 -3.06314 D57 -1.08206 0.00000 -0.00000 -0.00002 -0.00002 -1.08208 D58 3.09582 -0.00000 -0.00000 -0.00002 -0.00002 3.09580 D59 1.00951 0.00000 -0.00000 -0.00002 -0.00002 1.00949 D60 -3.12115 -0.00000 0.00000 -0.00003 -0.00002 -3.12117 D61 1.05674 -0.00000 0.00000 -0.00003 -0.00003 1.05671 D62 -1.02957 -0.00000 0.00000 -0.00003 -0.00002 -1.02959 D63 1.96120 -0.00000 0.00001 -0.00004 -0.00003 1.96116 D64 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-3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 0.00000 3.13294 D84 -0.00731 0.00000 -0.00000 0.00000 0.00000 -0.00730 D85 -0.00035 0.00000 0.00001 0.00002 0.00003 -0.00033 D86 -3.14026 -0.00000 0.00001 -0.00004 -0.00004 -3.14030 D87 3.13993 0.00000 0.00000 0.00004 0.00004 3.13997 D88 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D89 -3.09238 -0.00000 0.00000 -0.00019 -0.00019 -3.09257 D90 0.04974 -0.00000 0.00000 -0.00019 -0.00019 0.04955 D91 0.05058 -0.00000 0.00001 -0.00021 -0.00020 0.05038 D92 -3.09049 -0.00000 0.00001 -0.00021 -0.00020 -3.09069 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 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D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 0.00001 0.00001 3.13967 D120 -0.00152 -0.00000 -0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001021 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-6.044674D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764240 -1.779769 2.571910 2 9 0 -3.577726 -1.139351 1.743046 3 9 0 -7.049495 -1.127906 -1.420585 4 8 0 -0.882482 0.274260 -1.279855 5 7 0 -2.122216 2.064598 0.712245 6 7 0 1.551520 -1.020715 0.240345 7 7 0 -1.799352 2.770917 -0.407657 8 7 0 -3.447505 3.818550 0.734573 9 7 0 8.667950 0.997587 -1.656670 10 6 0 -1.573670 -0.217519 -0.146151 11 6 0 -0.893197 -1.575566 0.259523 12 6 0 -1.443142 0.809681 1.014585 13 6 0 -3.058505 -0.466908 -0.481506 14 6 0 -0.817691 -2.546637 -0.933206 15 6 0 0.479841 -1.401602 0.870022 16 6 0 -3.987546 -0.910932 0.464906 17 6 0 -3.547697 -0.259361 -1.777343 18 6 0 2.666004 -0.992339 1.062350 19 6 0 -5.327035 -1.140646 0.184129 20 6 0 -4.884638 -0.475778 -2.111498 21 6 0 -3.105056 2.705805 1.373571 22 6 0 2.426253 -1.373274 2.361510 23 6 0 -5.752018 -0.913016 -1.119133 24 6 0 3.961066 -0.571659 0.497227 25 6 0 -2.625379 3.807713 -0.347579 26 6 0 5.140640 -0.577312 1.264787 27 6 0 4.032760 -0.150747 -0.843131 28 6 0 6.350610 -0.175373 0.717312 29 6 0 5.237994 0.253162 -1.402086 30 6 0 6.408465 0.244199 -0.624150 31 6 0 7.654374 0.659504 -1.193623 32 1 0 -1.532754 -2.017321 1.027975 33 1 0 -0.384688 1.023936 1.175148 34 1 0 -1.874317 0.421581 1.936252 35 1 0 -0.168691 -2.145026 -1.712397 36 1 0 -1.810724 -2.717943 -1.355532 37 1 0 -0.414575 -3.508321 -0.604826 38 1 0 -1.072732 1.231615 -1.347281 39 1 0 -2.850937 0.073984 -2.536577 40 1 0 -6.007285 -1.483035 0.954140 41 1 0 -5.250563 -0.311604 -3.118380 42 1 0 -3.526834 2.336769 2.297613 43 1 0 3.115761 -1.435870 3.190193 44 1 0 -2.626884 4.576631 -1.107675 45 1 0 5.120049 -0.900954 2.299507 46 1 0 3.128127 -0.144087 -1.438734 47 1 0 7.251984 -0.185298 1.320024 48 1 0 5.279289 0.576191 -2.436541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466522 0.000000 3 F 8.798830 4.697007 0.000000 4 O 4.665493 4.289589 6.325973 0.000000 5 N 5.154526 3.666927 6.246529 2.951392 0.000000 6 N 2.575300 5.346153 8.760574 3.148387 4.820600 7 N 6.013199 4.803991 6.617465 2.799049 1.362830 8 N 7.242637 5.061103 6.487408 4.816561 2.198463 9 N 9.384201 12.887248 15.862268 9.585194 11.098556 10 C 3.910793 2.904321 5.695406 1.415936 2.499161 11 C 2.852355 3.098035 6.397123 2.406586 3.868622 12 C 3.742065 2.980912 6.412137 2.421874 1.458550 13 C 5.065603 2.381261 4.152926 2.433468 2.951305 14 C 3.921279 4.093968 6.409814 2.842855 5.066832 15 C 1.766442 4.158701 7.874814 3.047361 4.337065 16 C 5.270087 1.361532 3.602456 3.753704 3.520570 17 C 6.310344 3.628833 3.625499 2.763262 3.691996 18 C 2.552553 6.282446 10.028673 4.436435 5.691616 19 C 6.573705 2.343139 2.354176 4.888687 4.563262 20 C 7.452820 4.123816 2.364157 4.155892 4.696596 21 C 6.043828 3.891678 6.169542 4.230003 1.347024 22 C 1.723890 6.040281 10.205600 5.188607 5.935285 23 C 7.539010 3.601505 1.349259 5.014762 5.039404 24 C 3.997942 7.662097 11.190169 5.228151 6.633431 25 C 7.157716 5.454459 6.714498 4.048719 2.101155 26 C 4.723066 8.749545 12.494550 6.593814 7.748166 27 C 4.999944 8.098466 11.140228 4.952874 6.723889 28 C 6.100914 10.027624 13.602969 7.517212 8.763919 29 C 6.319804 9.462974 12.364873 6.121733 7.869205 30 C 6.794743 10.355764 13.551151 7.320435 8.824530 31 C 8.222119 11.748190 14.813849 8.545979 10.059241 32 H 2.777831 2.337535 6.100897 3.316667 4.136328 33 H 3.336427 3.898437 7.469131 2.614738 2.077561 34 H 3.494565 2.318499 6.360168 3.368796 2.063772 35 H 4.399893 4.957115 6.961692 2.559206 5.236037 36 H 4.789093 3.900697 5.475142 3.133789 5.219715 37 H 3.803833 4.596743 7.096056 3.870726 5.975629 38 H 5.272851 4.631047 6.426072 0.978401 2.457016 39 H 6.527062 4.507280 4.507534 2.343987 3.879230 40 H 6.968413 2.577450 2.617564 5.860241 5.266685 41 H 8.409088 5.207400 2.604806 4.775305 5.486946 42 H 5.952684 3.520447 6.183697 4.903552 2.135514 43 H 2.455645 6.854555 11.166314 6.236331 6.769779 44 H 8.089678 6.457799 7.224898 4.645749 3.142787 45 H 4.451919 8.718817 12.727466 7.086842 7.985255 46 H 4.934439 7.488841 10.225078 4.035497 6.088604 47 H 6.797086 10.879880 14.592181 8.552199 9.659557 48 H 7.142884 9.942774 12.487395 6.276664 8.180005 6 7 8 9 10 6 N 0.000000 7 N 5.101443 0.000000 8 N 6.975171 2.262439 0.000000 9 N 7.636477 10.689675 12.667286 0.000000 10 C 3.249818 3.008333 4.536165 10.423480 0.000000 11 C 2.506964 4.489784 5.987208 10.085060 1.572230 12 C 3.594134 2.448694 3.626179 10.459689 1.555470 13 C 4.698947 3.474828 4.471613 11.875837 1.542528 14 C 3.052675 5.432885 7.086114 10.151961 2.572110 15 C 1.300025 4.923119 6.533941 8.898619 2.579063 16 C 5.544704 4.370992 4.767847 12.973246 2.584765 17 C 5.536492 3.757038 4.790524 12.280737 2.561117 18 C 1.385125 6.021829 7.786340 6.883039 4.476121 19 C 6.879830 5.300479 5.331908 14.276561 3.879303 20 C 6.874028 4.791982 5.348525 13.640026 3.858989 21 C 6.070821 2.209497 1.328078 12.276158 3.633253 22 C 2.321378 6.534397 8.006435 7.792659 4.860403 23 C 7.429768 5.449874 5.579850 14.555921 4.346148 24 C 2.464458 6.721164 8.614941 5.408933 5.583248 25 C 6.411386 1.326980 1.359066 11.711098 4.165233 26 C 3.758706 7.884872 9.662348 4.843256 6.870383 27 C 2.843821 6.537530 8.613875 4.844120 5.649982 28 C 4.896260 8.738883 10.580869 3.518762 7.971296 29 C 4.232072 7.540041 9.628873 3.519031 6.942455 30 C 5.092865 8.590660 10.571768 2.595951 8.009754 31 C 6.490318 9.718475 11.702531 1.164495 9.328621 32 H 3.335616 5.005930 6.148963 10.970476 2.149309 33 H 2.967045 2.749270 4.169511 9.485259 2.168115 34 H 4.085667 3.319474 3.931712 11.152590 2.198918 35 H 2.834855 5.341151 7.232048 9.378984 2.853484 36 H 4.090488 5.570114 7.055022 11.121981 2.787636 37 H 3.281467 6.433141 8.042120 10.193225 3.518985 38 H 3.805292 1.944305 4.082389 9.748404 1.947728 39 H 5.318956 3.593269 5.007803 11.589307 2.725898 40 H 7.606496 6.136554 5.891306 15.110670 4.740160 41 H 7.619200 5.362911 5.929118 14.056158 4.728905 42 H 6.426098 3.239006 2.155241 12.889628 4.038715 43 H 3.364640 7.402696 8.758737 7.761481 5.882715 44 H 7.113825 2.106048 2.154526 11.861038 5.001766 45 H 4.121757 8.287912 9.905843 5.642996 7.159203 46 H 2.464442 5.817252 7.979016 5.660438 4.876788 47 H 5.861647 9.677333 11.439083 3.502126 8.946668 48 H 4.859227 7.683772 9.834927 3.502684 7.269038 11 12 13 14 15 11 C 0.000000 12 C 2.561633 0.000000 13 C 2.542992 2.545067 0.000000 14 C 1.539897 3.930642 3.090396 0.000000 15 C 1.512681 2.934030 3.901303 2.499265 0.000000 16 C 3.171580 3.120361 1.398560 3.831218 4.512474 17 C 3.595496 3.656073 1.400564 3.660209 4.953213 18 C 3.694942 4.487164 5.952275 4.305139 2.232442 19 C 4.455756 4.424710 2.458296 4.853806 5.853063 20 C 4.771046 4.823764 2.447798 4.713479 6.206790 21 C 4.946066 2.546786 3.675540 6.175873 5.475020 22 C 3.934211 4.642383 6.243942 4.770232 2.452318 23 C 5.093899 5.107529 2.803675 5.201045 6.559841 24 C 4.962681 5.601895 7.088249 5.364998 3.598155 25 C 5.687594 3.498767 4.298596 6.632380 6.185621 26 C 6.197923 6.732944 8.383777 6.649145 4.749563 27 C 5.245093 5.861658 7.107515 5.410663 4.137967 28 C 7.392080 7.861379 9.489658 7.728625 5.999408 29 C 6.610347 7.126541 8.378416 6.688053 5.526368 30 C 7.576720 8.040706 9.494712 7.752523 6.331651 31 C 8.953666 9.362880 10.795448 9.062177 7.744722 32 H 1.093023 2.828454 2.647684 2.153537 2.110591 33 H 2.802563 1.091792 3.480864 4.169129 2.593019 34 H 2.786146 1.089039 2.835008 4.261521 3.162736 35 H 2.176617 4.217932 3.561207 1.090702 2.764446 36 H 2.180662 4.265759 2.718094 1.092620 3.454349 37 H 2.170650 4.724996 4.031844 1.093239 2.722759 38 H 3.239493 2.427682 2.752788 3.809421 3.776340 39 H 3.791034 3.890230 2.135173 3.684093 4.987620 40 H 5.161875 5.107994 3.433497 5.623630 6.488182 41 H 5.656365 5.730195 3.432541 5.424086 7.066326 42 H 5.137725 2.884429 3.975354 6.451767 5.662762 43 H 4.967905 5.528052 7.248574 5.805882 3.511758 44 H 6.536393 4.482761 5.100556 7.351501 7.021559 45 H 6.385589 6.903098 8.649345 6.958121 4.881148 46 H 4.593937 5.274935 6.268565 4.647288 3.731638 47 H 8.330754 8.757196 10.470482 8.704747 6.895203 48 H 7.070955 7.560149 8.627226 7.013219 6.154651 16 17 18 19 20 16 C 0.000000 17 C 2.376067 0.000000 18 C 6.680816 6.871040 0.000000 19 C 1.387744 2.791072 8.042508 0.000000 20 C 2.762605 1.394958 8.206847 2.430570 0.000000 21 C 3.832134 4.349299 6.861361 4.598603 5.043321 22 C 6.704304 7.352482 1.374922 8.056586 8.617565 23 C 2.371190 2.391556 8.696451 1.389575 1.388638 24 C 7.955916 7.851925 1.474287 9.310779 9.222859 25 C 4.978077 4.408627 7.281974 5.662854 5.154023 26 C 9.169237 9.211018 2.517350 10.538377 10.579027 27 C 8.161750 7.638578 2.491417 9.467889 9.013012 28 C 10.367364 10.208175 3.789829 11.729596 11.589789 29 C 9.484270 8.808624 3.773572 10.773979 10.173608 30 C 10.516531 10.035367 4.287111 11.844538 11.413359 31 C 11.863865 11.254840 5.718551 13.177849 12.623715 32 H 2.750845 3.875594 4.322192 3.984621 4.844355 33 H 4.150753 4.513168 3.658526 5.485829 5.770679 34 H 2.899343 4.129730 4.835017 4.175134 5.123628 35 H 4.565883 3.870094 4.130787 5.586958 5.018548 36 H 3.364199 3.039675 5.372612 4.150044 3.879141 37 H 4.544984 4.663367 4.312726 5.510045 5.607838 38 H 4.046068 2.921200 4.972971 5.106068 4.246156 39 H 3.357207 1.083064 6.672778 3.874097 2.149155 40 H 2.155457 3.874010 8.687833 1.082999 3.416583 41 H 3.846341 2.168147 8.978527 3.405837 1.083820 42 H 3.757477 4.831728 7.138633 4.449713 5.403176 43 H 7.626252 8.394180 2.219621 8.966849 9.645522 44 H 5.868370 4.968216 7.983552 6.453436 5.624229 45 H 9.290541 9.600112 2.749771 10.661793 10.942188 46 H 7.405721 6.685399 2.681140 8.666982 8.047796 47 H 11.295345 11.235313 4.663573 12.666280 12.615756 48 H 9.823653 8.890915 4.640235 11.059365 10.223390 21 22 23 24 25 21 C 0.000000 22 C 6.943364 0.000000 23 C 5.129898 8.900047 0.000000 24 C 7.838357 2.544364 9.852571 0.000000 25 C 2.099202 7.726628 5.714583 7.954487 0.000000 26 C 8.875934 3.033851 11.155527 1.407329 9.063069 27 C 8.001380 3.787501 9.818305 1.406722 7.761817 28 C 9.906639 4.420286 12.263371 2.432160 9.877619 29 C 9.128320 4.971502 11.055334 2.432748 8.693645 30 C 10.027836 5.233393 12.225445 2.812983 9.715219 31 C 11.249141 6.641114 13.498508 4.244438 10.784263 32 H 4.989939 4.226920 4.861250 5.705584 6.084160 33 H 3.204444 3.880137 6.150101 4.678791 3.884432 34 H 2.654998 4.679450 5.114009 6.091717 4.152815 35 H 6.455696 4.891427 5.748335 4.940933 6.582792 36 H 6.208087 5.794525 4.341364 6.430615 6.653106 37 H 7.054652 4.629026 5.957216 5.383748 7.647103 38 H 3.702245 5.725686 5.152398 5.656248 3.169606 39 H 4.720204 7.344015 3.376327 7.484932 4.333973 40 H 5.113241 8.550866 2.165304 10.020350 6.412783 41 H 5.821133 9.491567 2.147125 9.899210 5.615844 42 H 1.080712 7.014824 5.214086 8.232193 3.158060 43 H 7.691044 1.079840 9.873255 2.951858 8.542347 44 H 3.144077 8.542295 6.316868 8.513618 1.081195 45 H 9.028755 2.735592 11.396889 2.167922 9.443001 46 H 7.408342 4.055291 8.919101 2.150477 7.064714 47 H 10.753122 5.077761 13.250778 3.414148 10.783661 48 H 9.452484 5.912827 11.209061 3.415006 8.791489 26 27 28 29 30 26 C 0.000000 27 C 2.419230 0.000000 28 C 1.387556 2.794284 0.000000 29 C 2.794883 1.388583 2.431749 0.000000 30 C 2.418748 2.418246 1.406737 1.405442 0.000000 31 C 3.727244 3.727659 2.459368 2.459159 1.431456 32 H 6.831098 6.161175 8.101649 7.543429 8.420627 33 H 5.753371 4.996717 6.856545 6.233039 7.070530 34 H 7.117463 6.553327 8.336162 7.858615 8.671310 35 H 6.285726 4.731274 7.230789 5.922824 7.081784 36 H 7.731096 6.403073 8.795949 7.649448 8.767227 37 H 6.553372 5.577533 7.656652 6.836367 7.786890 38 H 6.978618 5.313299 7.832508 6.386364 7.580648 39 H 8.873549 7.092500 9.763117 8.170067 9.456368 40 H 11.188971 10.286286 12.429145 11.619918 12.634287 41 H 11.280951 9.559431 12.219587 10.643047 11.935788 42 H 9.202375 8.555669 10.313686 9.739168 10.565308 43 H 2.923088 4.331297 4.262422 5.333453 5.311661 44 H 9.619050 8.171227 10.320248 8.979720 10.032014 45 H 1.084349 3.408985 2.131687 3.879134 3.393989 46 H 3.398076 1.083120 3.877359 2.147252 3.402196 47 H 2.148138 3.878639 1.084359 3.414423 2.162361 48 H 3.879384 2.149704 3.414581 1.084505 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823655 0.000000 33 H 8.388707 3.254068 0.000000 34 H 10.032381 2.624856 1.777950 0.000000 35 H 8.326755 3.063759 4.292655 4.775905 0.000000 36 H 10.050942 2.499849 4.737043 4.549340 1.775348 37 H 9.100845 2.477791 4.869348 4.902250 1.773625 38 H 8.747189 4.050808 2.622820 3.475670 3.514584 39 H 10.606975 4.337879 4.556501 4.591384 3.577390 40 H 13.994438 4.506922 6.160142 4.655484 6.452739 41 H 13.083774 5.824417 6.625314 6.122573 5.582441 42 H 11.833062 4.954435 3.585602 2.555257 6.887945 43 H 6.648867 5.159647 4.729080 5.470226 5.943561 44 H 11.002524 7.017002 4.781251 5.205410 7.182553 45 H 4.589095 6.864608 5.938982 7.127566 6.753802 46 H 4.603559 5.596201 4.531725 6.060937 3.866219 47 H 2.682169 8.978486 7.733175 9.167192 8.252425 48 H 2.681942 8.070508 6.732415 8.385661 6.132690 36 37 38 39 40 36 H 0.000000 37 H 1.771296 0.000000 38 H 4.017922 4.842664 0.000000 39 H 3.204959 4.743462 2.432395 0.000000 40 H 4.946788 6.149030 6.084051 4.957010 0.000000 41 H 4.553086 6.318523 4.792972 2.499075 4.304683 42 H 6.468432 7.230172 4.530920 5.380188 4.748522 43 H 6.824777 5.582158 6.726635 8.406964 9.393196 44 H 7.344274 8.397238 3.696205 4.729249 7.238629 45 H 8.043405 6.772412 7.496496 9.374157 11.223475 46 H 5.569910 4.956229 4.421328 6.082929 9.538049 47 H 9.782922 8.574593 8.855679 10.817098 13.327648 48 H 7.892286 7.242824 6.477981 8.146337 11.963440 41 42 43 44 45 41 H 0.000000 42 H 6.270415 0.000000 43 H 10.538379 7.691136 0.000000 44 H 5.900972 4.174072 9.359477 0.000000 45 H 11.715392 9.233170 2.257570 10.081061 0.000000 46 H 8.547029 8.025176 4.805811 7.450834 4.302911 47 H 13.267594 11.113029 4.708482 11.232173 2.452896 48 H 10.589186 10.151830 6.355263 8.959742 4.963614 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478289 4.310820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690317 0.0620734 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2245548602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000002 -0.000010 0.000006 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2176 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1651 1449. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000000233 -0.000000598 -0.000000560 2 9 0.000000919 -0.000002847 -0.000000783 3 9 -0.000001197 0.000000671 -0.000000681 4 8 -0.000000464 0.000002200 0.000001146 5 7 0.000000928 -0.000000071 0.000005728 6 7 -0.000001367 0.000002574 -0.000000369 7 7 -0.000003105 -0.000000004 0.000004278 8 7 -0.000000112 -0.000000972 0.000005745 9 7 -0.000001287 0.000003247 0.000000200 10 6 -0.000001033 -0.000001162 -0.000000387 11 6 0.000000592 0.000000082 -0.000001820 12 6 0.000000016 -0.000002594 0.000000821 13 6 0.000000248 0.000000080 0.000001690 14 6 -0.000000186 0.000002080 -0.000002173 15 6 0.000001839 -0.000004332 -0.000004860 16 6 0.000002091 -0.000000548 -0.000001035 17 6 -0.000000187 0.000001923 0.000000272 18 6 0.000002203 -0.000000861 -0.000001342 19 6 -0.000002296 -0.000001165 -0.000002559 20 6 -0.000000323 0.000002241 -0.000000178 21 6 -0.000000559 -0.000004879 0.000003029 22 6 0.000000004 -0.000004820 -0.000003146 23 6 0.000001585 0.000000397 0.000002255 24 6 -0.000000818 -0.000000005 -0.000001802 25 6 0.000001079 0.000000961 0.000003614 26 6 -0.000000091 -0.000000816 -0.000002032 27 6 -0.000000110 0.000001276 0.000001165 28 6 0.000000007 0.000000451 -0.000002613 29 6 -0.000000023 0.000002620 -0.000000451 30 6 -0.000000345 0.000001438 0.000000264 31 6 0.000001336 0.000003151 -0.000000705 32 1 0.000000112 -0.000001860 -0.000001893 33 1 0.000000232 -0.000001628 0.000001306 34 1 0.000000065 -0.000003152 0.000001526 35 1 0.000000010 0.000002071 -0.000002814 36 1 -0.000000109 0.000001446 -0.000003518 37 1 0.000000646 0.000000515 -0.000004600 38 1 0.000000418 0.000001677 0.000001939 39 1 -0.000000772 0.000002797 0.000000386 40 1 0.000000833 -0.000002125 -0.000000618 41 1 -0.000000225 0.000003361 0.000000714 42 1 0.000000054 -0.000003660 0.000004081 43 1 0.000000743 -0.000003763 -0.000002255 44 1 -0.000001167 0.000001518 0.000006743 45 1 0.000000338 -0.000002523 -0.000001623 46 1 -0.000000544 0.000002396 -0.000000992 47 1 0.000000223 -0.000000719 -0.000001283 48 1 -0.000000435 0.000003934 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000002058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001698 RMS 0.000000504 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= -1.76D-10 DEPred=-6.04D-10 R= 2.91D-01 Trust test= 2.91D-01 RLast= 4.93D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00053 0.00241 0.00283 0.00403 0.00521 Eigenvalues --- 0.00724 0.00959 0.01379 0.01413 0.01468 Eigenvalues --- 0.01664 0.01740 0.01852 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02244 0.02399 Eigenvalues --- 0.02443 0.02485 0.02901 0.03664 0.03792 Eigenvalues --- 0.04768 0.04884 0.05287 0.05500 0.05509 Eigenvalues --- 0.05620 0.05674 0.05804 0.06104 0.06925 Eigenvalues --- 0.07935 0.08183 0.08273 0.09404 0.12545 Eigenvalues --- 0.14797 0.15336 0.15628 0.15997 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16028 0.16056 0.16126 0.16194 0.17215 Eigenvalues --- 0.17840 0.18942 0.19645 0.20526 0.21965 Eigenvalues --- 0.22336 0.22685 0.22825 0.23656 0.23960 Eigenvalues --- 0.24101 0.24329 0.24807 0.24972 0.25003 Eigenvalues --- 0.25078 0.25474 0.25628 0.25736 0.26038 Eigenvalues --- 0.26827 0.27344 0.28460 0.28789 0.30300 Eigenvalues --- 0.31136 0.31718 0.33286 0.34159 0.34438 Eigenvalues --- 0.34537 0.34654 0.34674 0.34818 0.35104 Eigenvalues --- 0.35352 0.35437 0.35454 0.35528 0.35543 Eigenvalues --- 0.35634 0.35656 0.35774 0.35902 0.36094 Eigenvalues --- 0.36474 0.40640 0.41070 0.41132 0.41289 Eigenvalues --- 0.41943 0.42509 0.43958 0.44565 0.45245 Eigenvalues --- 0.45675 0.46150 0.46412 0.46982 0.47101 Eigenvalues --- 0.47547 0.48008 0.48436 0.49945 0.50393 Eigenvalues --- 0.51217 0.52880 0.53686 0.54659 0.59874 Eigenvalues --- 0.62928 0.63396 1.25539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.79860163D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59061 0.40939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33809 0.00000 0.00000 0.00001 0.00001 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50970 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20058 -0.00000 -0.00000 0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06551 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64290 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 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0.00000 0.00000 1.92918 A55 2.14360 0.00000 0.00000 -0.00000 0.00000 2.14360 A56 2.21039 0.00000 -0.00000 0.00000 -0.00000 2.21039 A57 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 0.00000 2.10398 A59 2.25215 -0.00000 -0.00000 0.00000 -0.00000 2.25215 A60 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 -0.00000 -0.00000 2.08419 A62 2.13033 0.00000 0.00000 -0.00000 0.00000 2.13033 A63 2.12476 0.00000 -0.00000 -0.00000 -0.00000 2.12476 A64 2.08907 0.00000 0.00000 0.00000 0.00000 2.08908 A65 2.06935 -0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00295 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 0.00000 -0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 -0.00000 0.00000 0.00000 2.11159 A73 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0.00006 -0.72175 D7 1.40246 0.00000 0.00003 0.00003 0.00005 1.40252 D8 3.12283 0.00000 0.00000 -0.00003 -0.00002 3.12280 D9 -0.00225 0.00000 0.00002 -0.00000 0.00002 -0.00223 D10 -0.98750 0.00000 0.00000 -0.00003 -0.00003 -0.98753 D11 1.10369 0.00000 0.00000 -0.00003 -0.00003 1.10366 D12 -3.12396 0.00000 0.00001 -0.00003 -0.00003 -3.12399 D13 2.13363 -0.00000 -0.00002 -0.00006 -0.00008 2.13355 D14 -2.05836 -0.00000 -0.00001 -0.00007 -0.00008 -2.05844 D15 -0.00283 -0.00000 -0.00001 -0.00007 -0.00008 -0.00291 D16 -0.00252 -0.00000 -0.00002 -0.00000 -0.00002 -0.00254 D17 -3.13811 -0.00000 -0.00001 0.00000 -0.00000 -3.13811 D18 -3.12542 -0.00000 -0.00000 0.00003 0.00003 -3.12540 D19 0.02217 0.00000 0.00001 0.00003 0.00004 0.02222 D20 -0.00814 0.00000 0.00003 0.00001 0.00004 -0.00810 D21 -3.11143 0.00000 0.00000 -0.00000 0.00000 -3.11143 D22 0.00556 -0.00000 -0.00001 -0.00000 -0.00001 0.00555 D23 -3.13484 -0.00000 -0.00001 -0.00000 -0.00001 -3.13485 D24 0.00641 -0.00000 -0.00001 0.00000 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0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00730 -0.00000 -0.00000 0.00000 -0.00000 -0.00730 D85 -0.00033 -0.00000 -0.00001 -0.00000 -0.00001 -0.00034 D86 -3.14030 0.00000 0.00001 0.00000 0.00002 -3.14028 D87 3.13997 -0.00000 -0.00002 -0.00000 -0.00002 3.13995 D88 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D89 -3.09257 0.00000 0.00008 -0.00001 0.00006 -3.09250 D90 0.04955 0.00000 0.00008 -0.00001 0.00006 0.04962 D91 0.05038 0.00000 0.00008 -0.00001 0.00007 0.05044 D92 -3.09069 0.00000 0.00008 -0.00001 0.00007 -3.09062 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.980394D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764238 -1.779792 2.571916 2 9 0 -3.577711 -1.139338 1.743063 3 9 0 -7.049507 -1.127880 -1.420542 4 8 0 -0.882476 0.274223 -1.279865 5 7 0 -2.122176 2.064596 0.712216 6 7 0 1.551510 -1.020711 0.240355 7 7 0 -1.799271 2.770908 -0.407680 8 7 0 -3.447486 3.818534 0.734463 9 7 0 8.667917 0.997675 -1.656655 10 6 0 -1.573664 -0.217538 -0.146152 11 6 0 -0.893204 -1.575584 0.259536 12 6 0 -1.443122 0.809672 1.014572 13 6 0 -3.058502 -0.466913 -0.481496 14 6 0 -0.817716 -2.546670 -0.933182 15 6 0 0.479838 -1.401626 0.870024 16 6 0 -3.987540 -0.910922 0.464924 17 6 0 -3.547703 -0.259368 -1.777331 18 6 0 2.666000 -0.992352 1.062354 19 6 0 -5.327034 -1.140627 0.184161 20 6 0 -4.884649 -0.475773 -2.111473 21 6 0 -3.105062 2.705793 1.373483 22 6 0 2.426254 -1.373314 2.361507 23 6 0 -5.752025 -0.912999 -1.119097 24 6 0 3.961055 -0.571654 0.497233 25 6 0 -2.625306 3.807700 -0.347649 26 6 0 5.140647 -0.577395 1.264763 27 6 0 4.032726 -0.150636 -0.843092 28 6 0 6.350612 -0.175434 0.717293 29 6 0 5.237955 0.253294 -1.402042 30 6 0 6.408445 0.244247 -0.624135 31 6 0 7.654348 0.659574 -1.193605 32 1 0 -1.532761 -2.017324 1.027997 33 1 0 -0.384666 1.023915 1.175133 34 1 0 -1.874303 0.421587 1.936244 35 1 0 -0.168719 -2.145072 -1.712384 36 1 0 -1.810754 -2.717973 -1.355500 37 1 0 -0.414603 -3.508353 -0.604796 38 1 0 -1.072671 1.231590 -1.347276 39 1 0 -2.850947 0.073965 -2.536573 40 1 0 -6.007277 -1.483005 0.954182 41 1 0 -5.250580 -0.311602 -3.118352 42 1 0 -3.526881 2.336759 2.297507 43 1 0 3.115766 -1.435915 3.190186 44 1 0 -2.626781 4.576615 -1.107747 45 1 0 5.120074 -0.901129 2.299455 46 1 0 3.128079 -0.143910 -1.438675 47 1 0 7.251999 -0.185428 1.319983 48 1 0 5.279231 0.576406 -2.436472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466509 0.000000 3 F 8.798825 4.697009 0.000000 4 O 4.665497 4.289585 6.325975 0.000000 5 N 5.154531 3.666936 6.246531 2.951385 0.000000 6 N 2.575302 5.346131 8.760568 3.148366 4.820553 7 N 6.013188 4.804015 6.617508 2.799045 1.362831 8 N 7.242659 5.061099 6.487343 4.816527 2.198463 9 N 9.384203 12.887215 15.862256 9.585164 11.098467 10 C 3.910795 2.904316 5.695406 1.415936 2.499159 11 C 2.852353 3.098022 6.397122 2.406586 3.868618 12 C 3.742069 2.980908 6.412133 2.421874 1.458550 13 C 5.065602 2.381259 4.152927 2.433468 2.951304 14 C 3.921274 4.093952 6.409813 2.842854 5.066825 15 C 1.766445 4.158689 7.874812 3.047358 4.337058 16 C 5.270080 1.361533 3.602457 3.753702 3.520575 17 C 6.310346 3.628832 3.625500 2.763264 3.691988 18 C 2.552554 6.282427 10.028669 4.436427 5.691586 19 C 6.573698 2.343141 2.354176 4.888688 4.563268 20 C 7.452819 4.123815 2.364158 4.155894 4.696589 21 C 6.043856 3.891660 6.169463 4.229973 1.347023 22 C 1.723889 6.040266 10.205596 5.188609 5.935285 23 C 7.539004 3.601504 1.349260 5.014763 5.039403 24 C 3.997942 7.662072 11.190162 5.228133 6.633380 25 C 7.157718 5.454478 6.714507 4.048696 2.101158 26 C 4.723067 8.749533 12.494549 6.593815 7.748162 27 C 4.999943 8.098424 11.140213 4.952826 6.723767 28 C 6.100915 10.027608 13.602966 7.517207 8.763897 29 C 6.319804 9.462932 12.364858 6.121686 7.869080 30 C 6.794744 10.355735 13.551143 7.320410 8.824454 31 C 8.222121 11.748160 14.813840 8.545953 10.059158 32 H 2.777825 2.337520 6.100897 3.316668 4.136327 33 H 3.336429 3.898429 7.469127 2.614740 2.077559 34 H 3.494574 2.318492 6.360157 3.368797 2.063775 35 H 4.399893 4.957100 6.961688 2.559201 5.236027 36 H 4.789087 3.900682 5.475141 3.133793 5.219712 37 H 3.803826 4.596730 7.096058 3.870724 5.975624 38 H 5.272828 4.631060 6.426121 0.978401 2.457003 39 H 6.527069 4.507280 4.507534 2.343991 3.879220 40 H 6.968398 2.577447 2.617570 5.860240 5.266692 41 H 8.409088 5.207398 2.604805 4.775307 5.486938 42 H 5.952730 3.520404 6.183568 4.903521 2.135513 43 H 2.455645 6.854543 11.166310 6.236335 6.769782 44 H 8.089675 6.457825 7.224930 4.645730 3.142791 45 H 4.451920 8.718817 12.727470 7.086861 7.985301 46 H 4.934439 7.488788 10.225057 4.035419 6.088432 47 H 6.797086 10.879870 14.592182 8.552203 9.659562 48 H 7.142883 9.942722 12.487374 6.276599 8.179839 6 7 8 9 10 6 N 0.000000 7 N 5.101377 0.000000 8 N 6.975127 2.262437 0.000000 9 N 7.636476 10.689543 12.667189 0.000000 10 C 3.249798 3.008339 4.536140 10.423452 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572227 12 C 3.594097 2.448691 3.626181 10.459632 1.555469 13 C 4.698933 3.474852 4.471568 11.875813 1.542526 14 C 3.052699 5.432884 7.086081 10.151996 2.572106 15 C 1.300024 4.923099 6.533936 8.898617 2.579060 16 C 5.544687 4.371022 4.767816 12.973220 2.584761 17 C 5.536485 3.757064 4.790453 12.280720 2.561117 18 C 1.385126 6.021774 7.786324 6.883039 4.476112 19 C 6.879819 5.300518 5.331868 14.276540 3.879302 20 C 6.874023 4.792014 5.348445 13.640013 3.858988 21 C 6.070788 2.209495 1.328079 12.276092 3.633226 22 C 2.321378 6.534373 8.006459 7.792661 4.860404 23 C 7.429760 5.449913 5.579785 14.555905 4.346146 24 C 2.464456 6.721082 8.614900 5.408935 5.583230 25 C 6.411325 1.326980 1.359067 11.710962 4.165224 26 C 3.758703 7.884837 9.662372 4.843259 6.870383 27 C 2.843821 6.537369 8.613742 4.844120 5.649939 28 C 4.896258 8.738826 10.580869 3.518766 7.971290 29 C 4.232072 7.539873 9.628731 3.519030 6.942413 30 C 5.092865 8.590545 10.571693 2.595952 8.009730 31 C 6.490318 9.718350 11.702444 1.164495 9.328596 32 H 3.335618 5.005932 6.148949 10.970479 2.149310 33 H 2.966998 2.749252 4.169527 9.485197 2.168114 34 H 4.085640 3.319475 3.931721 11.152543 2.198918 35 H 2.834883 5.341143 7.232010 9.379025 2.853478 36 H 4.090509 5.570126 7.054981 11.122017 2.787635 37 H 3.281501 6.433139 8.042094 10.193276 3.518983 38 H 3.805227 1.944296 4.082360 9.748307 1.947733 39 H 5.318954 3.593286 5.007727 11.589294 2.725901 40 H 7.606480 6.136592 5.891276 15.110644 4.740155 41 H 7.619198 5.362942 5.929027 14.056149 4.728903 42 H 6.426082 3.239005 2.155242 12.889594 4.038683 43 H 3.364639 7.402674 8.758772 7.761483 5.882717 44 H 7.113758 2.106050 2.154525 11.860874 5.001762 45 H 4.121752 8.287929 9.905933 5.643000 7.159220 46 H 2.464445 5.817035 7.978819 5.660436 4.876723 47 H 5.861644 9.677305 11.439122 3.502132 8.946671 48 H 4.859227 7.683556 9.834725 3.502681 7.268982 11 12 13 14 15 11 C 0.000000 12 C 2.561628 0.000000 13 C 2.542990 2.545063 0.000000 14 C 1.539897 3.930637 3.090393 0.000000 15 C 1.512680 2.934026 3.901301 2.499264 0.000000 16 C 3.171573 3.120356 1.398559 3.831208 4.512467 17 C 3.595499 3.656068 1.400564 3.660214 4.953214 18 C 3.694944 4.487143 5.952267 4.305153 2.232442 19 C 4.455751 4.424706 2.458297 4.853799 5.853059 20 C 4.771048 4.823757 2.447797 4.713483 6.206790 21 C 4.946047 2.546789 3.675483 6.175841 5.475022 22 C 3.934209 4.642385 6.243940 4.770229 2.452317 23 C 5.093897 5.107523 2.803674 5.201043 6.559838 24 C 4.962681 5.601859 7.088234 5.365019 3.598152 25 C 5.687583 3.498768 4.298592 6.632363 6.185606 26 C 6.197921 6.732946 8.383775 6.649143 4.749560 27 C 5.245097 5.861571 7.107482 5.410719 4.137965 28 C 7.392079 7.861368 9.489652 7.728632 5.999405 29 C 6.610352 7.126455 8.378383 6.688107 5.526366 30 C 7.576723 8.040657 9.494692 7.752556 6.331650 31 C 8.953670 9.362827 10.795427 9.062213 7.744722 32 H 1.093024 2.828449 2.647684 2.153537 2.110591 33 H 2.802557 1.091792 3.480861 4.169124 2.593011 34 H 2.786144 1.089039 2.835000 4.261517 3.162738 35 H 2.176617 4.217927 3.561200 1.090703 2.764447 36 H 2.180663 4.265756 2.718093 1.092621 3.454350 37 H 2.170651 4.724992 4.031844 1.093239 2.722759 38 H 3.239487 2.427668 2.752819 3.809425 3.776311 39 H 3.791041 3.890227 2.135174 3.684103 4.987625 40 H 5.161865 5.107987 3.433495 5.623617 6.488172 41 H 5.656368 5.730188 3.432541 5.424092 7.066328 42 H 5.137705 2.884435 3.975276 6.451729 5.662776 43 H 4.967903 5.528057 7.248572 5.805878 3.511758 44 H 6.536384 4.482761 5.100564 7.351488 7.021541 45 H 6.385583 6.903137 8.649355 6.958096 4.881143 46 H 4.593945 5.274810 6.268518 4.647373 3.731638 47 H 8.330752 8.757205 10.470483 8.704742 6.895199 48 H 7.070960 7.560037 8.627181 7.013291 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680804 6.871039 0.000000 19 C 1.387746 2.791073 8.042500 0.000000 20 C 2.762604 1.394957 8.206846 2.430569 0.000000 21 C 3.832085 4.349222 6.861357 4.598542 5.043234 22 C 6.704296 7.352484 1.374921 8.056579 8.617565 23 C 2.371189 2.391556 8.696445 1.389573 1.388639 24 C 7.955897 7.851917 1.474285 9.310765 9.222853 25 C 4.978087 4.408610 7.281931 5.662869 5.154012 26 C 9.169230 9.211021 2.517348 10.538372 10.579029 27 C 8.161715 7.638555 2.491415 9.467863 9.012994 28 C 10.367354 10.208175 3.789828 11.729589 11.589789 29 C 9.484235 8.808601 3.773571 10.773953 10.173590 30 C 10.516509 10.035356 4.287111 11.844522 11.413350 31 C 11.863842 11.254827 5.718552 13.177832 12.623705 32 H 2.750839 3.875599 4.322191 3.984617 4.844358 33 H 4.150746 4.513165 3.658498 5.485825 5.770675 34 H 2.899333 4.129722 4.835003 4.175124 5.123617 35 H 4.565872 3.870094 4.130807 5.586950 5.018548 36 H 3.364190 3.039683 5.372625 4.150037 3.879147 37 H 4.544978 4.663374 4.312745 5.510042 5.607844 38 H 4.046095 2.921247 4.972916 5.106106 4.246205 39 H 3.357206 1.083064 6.672781 3.874098 2.149154 40 H 2.155456 3.874011 8.687818 1.082999 3.416585 41 H 3.846340 2.168146 8.978528 3.405836 1.083819 42 H 3.757393 4.831627 7.138652 4.449607 5.403053 43 H 7.626245 8.394183 2.219619 8.966842 9.645522 44 H 5.868392 4.968216 7.983499 6.453468 5.624239 45 H 9.290545 9.600125 2.749768 10.661796 10.942197 46 H 7.405676 6.685363 2.681141 8.666948 8.047770 47 H 11.295340 11.235319 4.663571 12.666278 12.615760 48 H 9.823609 8.890880 4.640233 11.059331 10.223364 21 22 23 24 25 21 C 0.000000 22 C 6.943397 0.000000 23 C 5.129817 8.900042 0.000000 24 C 7.838334 2.544364 9.852561 0.000000 25 C 2.099204 7.726623 5.714587 7.954415 0.000000 26 C 8.875971 3.033853 11.155525 1.407329 9.063055 27 C 8.001275 3.787499 9.818285 1.406721 7.761654 28 C 9.906655 4.420288 12.263366 2.432160 9.877579 29 C 9.128209 4.971501 11.055313 2.432748 8.693470 30 C 10.027786 5.233394 12.225434 2.812984 9.715107 31 C 11.249082 6.641117 13.498495 4.244441 10.784138 32 H 4.989922 4.226913 4.861249 5.705583 6.084157 33 H 3.204467 3.880137 6.150095 4.678747 3.884429 34 H 2.655007 4.679456 5.113996 6.091690 4.152823 35 H 6.455661 4.891429 5.748330 4.940960 6.582766 36 H 6.208044 5.794522 4.341363 6.430636 6.653094 37 H 7.054627 4.629019 5.957217 5.383777 7.647088 38 H 3.702217 5.725650 5.152444 5.656174 3.169585 39 H 4.720130 7.344022 3.376328 7.484930 4.333944 40 H 5.113189 8.550851 2.165306 10.020330 6.412804 41 H 5.821040 9.491568 2.147125 9.899207 5.615826 42 H 1.080712 7.014881 5.213960 8.232195 3.158062 43 H 7.691089 1.079840 9.873250 2.951856 8.542347 44 H 3.144079 8.542280 6.316894 8.513532 1.081195 45 H 9.028852 2.735594 11.396893 2.167921 9.443047 46 H 7.408177 4.055290 8.919074 2.150477 7.064489 47 H 10.753173 5.077762 13.250778 3.414148 10.783656 48 H 9.452323 5.912824 11.209033 3.415005 8.791255 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794882 1.388583 2.431747 0.000000 30 C 2.418748 2.418247 1.406736 1.405442 0.000000 31 C 3.727246 3.727660 2.459369 2.459160 1.431457 32 H 6.831093 6.161180 8.101646 7.543434 8.420629 33 H 5.753374 4.996613 6.856531 6.232940 7.070473 34 H 7.117470 6.553254 8.336157 7.858542 8.671269 35 H 6.285729 4.731340 7.230801 5.922888 7.081823 36 H 7.731095 6.403126 8.795957 7.649502 8.767261 37 H 6.553364 5.577614 7.656658 6.836447 7.786936 38 H 6.978574 5.313175 7.832451 6.386240 7.580559 39 H 8.873557 7.092480 9.763121 8.170046 9.456360 40 H 11.188960 10.286256 12.429131 11.619887 12.634265 41 H 11.280955 9.559418 12.219590 10.643035 11.935784 42 H 9.202440 8.555592 10.313732 9.739088 10.565287 43 H 2.923090 4.331292 4.262423 5.333449 5.311660 44 H 9.619021 8.171046 10.320191 8.979520 10.031880 45 H 1.084350 3.408983 2.131689 3.879133 3.393990 46 H 3.398075 1.083120 3.877358 2.147252 3.402196 47 H 2.148138 3.878637 1.084359 3.414421 2.162360 48 H 3.879382 2.149704 3.414579 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388647 3.254060 0.000000 34 H 10.032337 2.624852 1.777951 0.000000 35 H 8.326798 3.063759 4.292652 4.775902 0.000000 36 H 10.050979 2.499850 4.737041 4.549335 1.775347 37 H 9.100895 2.477793 4.869343 4.902248 1.773624 38 H 8.747096 4.050808 2.622789 3.475661 3.514581 39 H 10.606966 4.337887 4.556502 4.591379 3.577396 40 H 13.994415 4.506911 6.160133 4.655469 6.452726 41 H 13.083769 5.824421 6.625311 6.122561 5.582443 42 H 11.833034 4.954413 3.585638 2.555271 6.887909 43 H 6.648867 5.159641 4.729083 5.470235 5.943562 44 H 11.002373 7.017002 4.781245 5.205417 7.182530 45 H 4.589097 6.864598 5.939028 7.127609 6.753782 46 H 4.603559 5.596211 4.531576 6.060833 3.866322 47 H 2.682170 8.978480 7.733184 9.167205 8.252425 48 H 2.681942 8.070516 6.732286 8.385563 6.132774 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017944 4.842663 0.000000 39 H 3.204973 4.743473 2.432445 0.000000 40 H 4.946776 6.149020 6.084084 4.957010 0.000000 41 H 4.553095 6.318532 4.793024 2.499073 4.304685 42 H 6.468375 7.230144 4.530892 5.380098 4.748420 43 H 6.824773 5.582150 6.726600 8.406972 9.393181 44 H 7.344270 8.397226 3.696191 4.729234 7.238668 45 H 8.043382 6.772366 7.496481 9.374175 11.223470 46 H 5.569990 4.956352 4.421160 6.082894 9.538012 47 H 9.782918 8.574579 8.855639 10.817108 13.327638 48 H 7.892358 7.242931 6.477830 8.146304 11.963402 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538381 7.691209 0.000000 44 H 5.900977 4.174073 9.359466 0.000000 45 H 11.715402 9.233296 2.257576 10.081095 0.000000 46 H 8.547009 8.025040 4.805807 7.450590 4.302911 47 H 13.267601 11.113111 4.708483 11.232152 2.452896 48 H 10.589166 10.151700 6.355258 8.959477 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478288 4.310819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690328 0.0620740 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2281701939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000002 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3555 3007. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003183 -0.000002330 2 9 0.000000554 -0.000002881 -0.000000607 3 9 -0.000000166 0.000000866 -0.000000246 4 8 -0.000000111 0.000001577 0.000000990 5 7 -0.000000053 -0.000000737 0.000003219 6 7 0.000000124 -0.000000081 -0.000001478 7 7 -0.000001094 0.000000346 0.000004287 8 7 -0.000000377 -0.000001799 0.000005886 9 7 -0.000000607 0.000003496 0.000000096 10 6 -0.000000537 -0.000000008 -0.000000153 11 6 0.000000641 -0.000000790 -0.000002114 12 6 0.000000007 -0.000001796 0.000001405 13 6 0.000000283 0.000000243 0.000000344 14 6 0.000000070 0.000001502 -0.000002809 15 6 0.000000183 -0.000001198 -0.000001909 16 6 0.000000474 -0.000001153 -0.000000762 17 6 -0.000000227 0.000001892 0.000000395 18 6 0.000000536 -0.000001031 -0.000001661 19 6 -0.000000300 -0.000001056 -0.000000863 20 6 -0.000000256 0.000002068 0.000000240 21 6 -0.000000376 -0.000002600 0.000004440 22 6 0.000000542 -0.000002810 -0.000002152 23 6 0.000000068 0.000000460 0.000000248 24 6 -0.000000032 -0.000000161 -0.000001440 25 6 0.000000027 0.000000154 0.000004946 26 6 0.000000264 -0.000000873 -0.000001541 27 6 -0.000000158 0.000001540 -0.000000272 28 6 0.000000163 0.000000116 -0.000001469 29 6 -0.000000289 0.000002654 -0.000000493 30 6 -0.000000217 0.000001710 -0.000000301 31 6 0.000000110 0.000002660 -0.000000490 32 1 0.000000370 -0.000001734 -0.000002256 33 1 0.000000066 -0.000001626 0.000001506 34 1 0.000000212 -0.000002833 0.000001080 35 1 0.000000006 0.000002154 -0.000002717 36 1 0.000000136 0.000001493 -0.000003250 37 1 0.000000484 0.000000653 -0.000004533 38 1 -0.000000509 0.000001594 0.000001907 39 1 -0.000000572 0.000002930 0.000000610 40 1 0.000000447 -0.000002166 -0.000000815 41 1 -0.000000407 0.000003358 0.000000619 42 1 0.000000058 -0.000003656 0.000003924 43 1 0.000000641 -0.000003789 -0.000002246 44 1 -0.000000939 0.000001159 0.000006654 45 1 0.000000508 -0.000002314 -0.000001930 46 1 -0.000000299 0.000002352 -0.000000682 47 1 0.000000225 -0.000000680 -0.000001333 48 1 -0.000000462 0.000003975 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000105 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.49D-10 DEPred=-2.98D-10 R= 8.35D-01 Trust test= 8.35D-01 RLast= 2.57D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00051 0.00240 0.00327 0.00427 0.00524 Eigenvalues --- 0.00724 0.00963 0.01365 0.01403 0.01462 Eigenvalues --- 0.01698 0.01740 0.01854 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02109 0.02117 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02247 0.02399 Eigenvalues --- 0.02443 0.02499 0.02898 0.03739 0.03955 Eigenvalues --- 0.04774 0.04888 0.05306 0.05507 0.05567 Eigenvalues --- 0.05622 0.05693 0.05811 0.06115 0.06929 Eigenvalues --- 0.07942 0.08208 0.08283 0.09411 0.12636 Eigenvalues --- 0.14549 0.15471 0.15561 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16017 0.16070 0.16121 0.16178 0.17218 Eigenvalues --- 0.17818 0.18999 0.19594 0.20456 0.21978 Eigenvalues --- 0.22389 0.22719 0.23018 0.23782 0.23994 Eigenvalues --- 0.24128 0.24319 0.24796 0.24988 0.25009 Eigenvalues --- 0.25086 0.25526 0.25737 0.25823 0.26284 Eigenvalues --- 0.26814 0.27387 0.28518 0.28727 0.30238 Eigenvalues --- 0.30990 0.31743 0.33403 0.34178 0.34439 Eigenvalues --- 0.34538 0.34653 0.34678 0.34823 0.35105 Eigenvalues --- 0.35310 0.35435 0.35455 0.35530 0.35556 Eigenvalues --- 0.35629 0.35651 0.35726 0.35910 0.36078 Eigenvalues --- 0.36447 0.40745 0.41054 0.41167 0.41232 Eigenvalues --- 0.41958 0.42503 0.43973 0.44289 0.45185 Eigenvalues --- 0.45645 0.46149 0.46468 0.46948 0.47091 Eigenvalues --- 0.47477 0.48026 0.48412 0.49318 0.50500 Eigenvalues --- 0.51239 0.52901 0.53712 0.54618 0.60024 Eigenvalues --- 0.63002 0.63392 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.22083804D-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= 5.07312716D-04 Quartic linear search produced a step of -0.08540. Iteration 1 RMS(Cart)= 0.00016840 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 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65835 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 -0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 0.00000 2.27510 A6 1.96258 0.00000 -0.00000 -0.00000 -0.00000 1.96258 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79289 A8 1.79307 0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90410 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89725 -0.00000 -0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91787 0.00000 -0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 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2.10398 -0.00000 -0.00000 -0.00001 -0.00001 2.10397 A59 2.25215 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13033 -0.00000 -0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08908 -0.00000 -0.00000 0.00000 0.00000 2.08908 A65 2.06935 -0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15707 0.00000 0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A70 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 -0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 0.00000 -0.00000 0.00000 0.00000 2.11159 A73 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A74 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646 A75 2.09268 0.00000 -0.00000 0.00000 0.00000 2.09268 A76 2.09775 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001123 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-7.993451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764231 -1.779767 2.571888 2 9 0 -3.577707 -1.139407 1.743029 3 9 0 -7.049496 -1.127864 -1.420585 4 8 0 -0.882479 0.274291 -1.279835 5 7 0 -2.122201 2.064583 0.712301 6 7 0 1.551519 -1.020707 0.240325 7 7 0 -1.799298 2.770935 -0.407568 8 7 0 -3.447546 3.818495 0.734587 9 7 0 8.667962 0.997551 -1.656688 10 6 0 -1.573668 -0.217516 -0.146144 11 6 0 -0.893198 -1.575571 0.259499 12 6 0 -1.443137 0.809655 1.014617 13 6 0 -3.058501 -0.466891 -0.481501 14 6 0 -0.817708 -2.546618 -0.933248 15 6 0 0.479843 -1.401621 0.869990 16 6 0 -3.987536 -0.910946 0.464898 17 6 0 -3.547700 -0.259301 -1.777330 18 6 0 2.666003 -0.992338 1.062333 19 6 0 -5.327028 -1.140654 0.184122 20 6 0 -4.884642 -0.475707 -2.111484 21 6 0 -3.105110 2.705739 1.373574 22 6 0 2.426247 -1.373294 2.361486 23 6 0 -5.752017 -0.912981 -1.119128 24 6 0 3.961064 -0.571655 0.497216 25 6 0 -2.625351 3.807711 -0.347516 26 6 0 5.140597 -0.577103 1.264840 27 6 0 4.032804 -0.150949 -0.843202 28 6 0 6.350571 -0.175175 0.717365 29 6 0 5.238042 0.252948 -1.402158 30 6 0 6.408473 0.244184 -0.624160 31 6 0 7.654386 0.659478 -1.193634 32 1 0 -1.532751 -2.017338 1.027948 33 1 0 -0.384682 1.023902 1.175182 34 1 0 -1.874313 0.421537 1.936278 35 1 0 -0.168722 -2.144992 -1.712444 36 1 0 -1.810747 -2.717919 -1.355564 37 1 0 -0.414582 -3.508307 -0.604895 38 1 0 -1.072681 1.231658 -1.347214 39 1 0 -2.850948 0.074068 -2.536560 40 1 0 -6.007269 -1.483070 0.954129 41 1 0 -5.250570 -0.311501 -3.118359 42 1 0 -3.526932 2.336667 2.297582 43 1 0 3.115753 -1.435912 3.190168 44 1 0 -2.626830 4.576653 -1.107587 45 1 0 5.119970 -0.900566 2.299616 46 1 0 3.128203 -0.144443 -1.438858 47 1 0 7.251911 -0.184941 1.320130 48 1 0 5.279371 0.575812 -2.436663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466486 0.000000 3 F 8.798815 4.697010 0.000000 4 O 4.665466 4.289581 6.325975 0.000000 5 N 5.154472 3.666940 6.246532 2.951383 0.000000 6 N 2.575303 5.346136 8.760569 3.148373 4.820580 7 N 6.013130 4.804017 6.617508 2.799042 1.362830 8 N 7.242602 5.061096 6.487317 4.816518 2.198464 9 N 9.384206 12.887245 15.862271 9.585199 11.098572 10 C 3.910767 2.904312 5.695404 1.415935 2.499158 11 C 2.852351 3.098014 6.397119 2.406586 3.868617 12 C 3.742015 2.980908 6.412133 2.421872 1.458550 13 C 5.065581 2.381257 4.152928 2.433467 2.951302 14 C 3.921297 4.093934 6.409800 2.842859 5.066824 15 C 1.766446 4.158686 7.874810 3.047351 4.337057 16 C 5.270061 1.361533 3.602457 3.753700 3.520576 17 C 6.310330 3.628831 3.625500 2.763264 3.691984 18 C 2.552555 6.282427 10.028667 4.436420 5.691589 19 C 6.573684 2.343142 2.354176 4.888687 4.563270 20 C 7.452805 4.123814 2.364158 4.155894 4.696586 21 C 6.043800 3.891656 6.169443 4.229965 1.347023 22 C 1.723888 6.040254 10.205587 5.188586 5.935250 23 C 7.538992 3.601504 1.349260 5.014763 5.039403 24 C 3.997942 7.662079 11.190164 5.228139 6.633410 25 C 7.157660 5.454479 6.714495 4.048689 2.101159 26 C 4.723067 8.749496 12.494528 6.593761 7.748035 27 C 4.999946 8.098489 11.140247 4.952926 6.724006 28 C 6.100916 10.027584 13.602950 7.517169 8.763813 29 C 6.319807 9.462996 12.364893 6.121780 7.869316 30 C 6.794746 10.355757 13.551153 7.320437 8.824533 31 C 8.222124 11.748187 14.813854 8.545985 10.059253 32 H 2.777826 2.337509 6.100898 3.316667 4.136323 33 H 3.336368 3.898431 7.469127 2.614733 2.077558 34 H 3.494517 2.318500 6.360165 3.368798 2.063776 35 H 4.399920 4.957083 6.961665 2.559206 5.236028 36 H 4.789104 3.900657 5.475125 3.133806 5.219712 37 H 3.803867 4.596716 7.096051 3.870727 5.975623 38 H 5.272787 4.631059 6.426123 0.978401 2.457002 39 H 6.527056 4.507281 4.507532 2.343997 3.879216 40 H 6.968385 2.577448 2.617570 5.860238 5.266695 41 H 8.409075 5.207397 2.604807 4.775306 5.486932 42 H 5.952676 3.520397 6.183543 4.903512 2.135512 43 H 2.455639 6.854527 11.166299 6.236311 6.769746 44 H 8.089617 6.457826 7.224919 4.645723 3.142792 45 H 4.451920 8.718740 12.727429 7.086758 7.985031 46 H 4.934444 7.488898 10.225117 4.035616 6.088844 47 H 6.797085 10.879820 14.592151 8.552134 9.659388 48 H 7.142886 9.942818 12.487429 6.276747 8.180201 6 7 8 9 10 6 N 0.000000 7 N 5.101401 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689656 12.667338 0.000000 10 C 3.249811 3.008337 4.536132 10.423489 0.000000 11 C 2.506967 4.489779 5.987183 10.085064 1.572228 12 C 3.594123 2.448690 3.626181 10.459709 1.555469 13 C 4.698939 3.474849 4.471550 11.875841 1.542524 14 C 3.052690 5.432884 7.086070 10.151968 2.572105 15 C 1.300024 4.923095 6.533937 8.898619 2.579058 16 C 5.544693 4.371022 4.767802 12.973247 2.584759 17 C 5.536488 3.757058 4.790426 12.280742 2.561116 18 C 1.385127 6.021773 7.786335 6.883041 4.476112 19 C 6.879822 5.300520 5.331851 14.276563 3.879300 20 C 6.874023 4.792010 5.348415 13.640030 3.858986 21 C 6.070819 2.209494 1.328080 12.276222 3.633218 22 C 2.321377 6.534335 8.006431 7.792666 4.860387 23 C 7.429762 5.449912 5.579760 14.555924 4.346144 24 C 2.464457 6.721110 8.614944 5.408937 5.583242 25 C 6.411351 1.326979 1.359068 11.711100 4.165218 26 C 3.758710 7.884698 9.662229 4.843260 6.870338 27 C 2.843815 6.537630 8.614032 4.844121 5.650031 28 C 4.896263 8.738731 10.580775 3.518766 7.971262 29 C 4.232068 7.540134 9.629031 3.519030 6.942500 30 C 5.092866 8.590629 10.571803 2.595952 8.009760 31 C 6.490320 9.718452 11.702578 1.164495 9.328630 32 H 3.335618 5.005928 6.148939 10.970478 2.149309 33 H 2.967029 2.749248 4.169533 9.485281 2.168112 34 H 4.085664 3.319475 3.931724 11.152612 2.198922 35 H 2.834881 5.341144 7.232001 9.379002 2.853478 36 H 4.090504 5.570130 7.054966 11.121994 2.787637 37 H 3.281479 6.433138 8.042084 10.193215 3.518983 38 H 3.805240 1.944294 4.082353 9.748369 1.947733 39 H 5.318960 3.593280 5.007701 11.589318 2.725904 40 H 7.606482 6.136595 5.891263 15.110667 4.740152 41 H 7.619196 5.362936 5.928993 14.056161 4.728901 42 H 6.426113 3.239003 2.155243 12.889721 4.038673 43 H 3.364640 7.402635 8.758743 7.761494 5.882699 44 H 7.113783 2.106051 2.154526 11.861021 5.001757 45 H 4.121766 8.287644 9.905614 5.642999 7.159126 46 H 2.464432 5.817496 7.979299 5.660436 4.876889 47 H 5.861651 9.677114 11.438913 3.502133 8.946612 48 H 4.859219 7.683967 9.835187 3.502681 7.269112 11 12 13 14 15 11 C 0.000000 12 C 2.561629 0.000000 13 C 2.542989 2.545062 0.000000 14 C 1.539895 3.930637 3.090387 0.000000 15 C 1.512679 2.934026 3.901298 2.499265 0.000000 16 C 3.171568 3.120357 1.398558 3.831194 4.512465 17 C 3.595500 3.656066 1.400565 3.660211 4.953211 18 C 3.694944 4.487147 5.952265 4.305156 2.232443 19 C 4.455747 4.424708 2.458298 4.853783 5.853057 20 C 4.771047 4.823756 2.447797 4.713476 6.206787 21 C 4.946042 2.546789 3.675466 6.175830 5.475024 22 C 3.934207 4.642355 6.243926 4.770242 2.452316 23 C 5.093895 5.107523 2.803675 5.201031 6.559835 24 C 4.962682 5.601885 7.088241 5.365014 3.598153 25 C 5.687579 3.498768 4.298581 6.632357 6.185604 26 C 6.197929 6.732850 8.383738 6.649209 4.749565 27 C 5.245092 5.861756 7.107549 5.410619 4.137963 28 C 7.392086 7.861307 9.489627 7.728680 5.999409 29 C 6.610347 7.126632 8.378448 6.688016 5.526365 30 C 7.576725 8.040717 9.494713 7.752536 6.331652 31 C 8.953672 9.362898 10.795452 9.062187 7.744723 32 H 1.093024 2.828445 2.647685 2.153535 2.110591 33 H 2.802557 1.091792 3.480858 4.169125 2.593011 34 H 2.786146 1.089039 2.835006 4.261518 3.162740 35 H 2.176618 4.217931 3.561189 1.090703 2.764453 36 H 2.180661 4.265756 2.718088 1.092621 3.454350 37 H 2.170650 4.724992 4.031842 1.093240 2.722758 38 H 3.239487 2.427668 2.752819 3.809429 3.776305 39 H 3.791048 3.890229 2.135177 3.684110 4.987625 40 H 5.161859 5.107989 3.433495 5.623599 6.488169 41 H 5.656368 5.730186 3.432540 5.424087 7.066323 42 H 5.137698 2.884434 3.975257 6.451715 5.662778 43 H 4.967898 5.528026 7.248557 5.805889 3.511756 44 H 6.536380 4.482762 5.100555 7.351483 7.021537 45 H 6.385600 6.902931 8.649281 6.958227 4.881154 46 H 4.593932 5.275130 6.268637 4.647182 3.731633 47 H 8.330761 8.757078 10.470432 8.704825 6.895204 48 H 7.070951 7.560300 8.627282 7.013145 6.154645 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680803 6.871036 0.000000 19 C 1.387746 2.791073 8.042499 0.000000 20 C 2.762603 1.394957 8.206842 2.430569 0.000000 21 C 3.832072 4.349200 6.861369 4.598528 5.043209 22 C 6.704285 7.352471 1.374921 8.056570 8.617553 23 C 2.371189 2.391557 8.696444 1.389572 1.388639 24 C 7.955904 7.851921 1.474285 9.310770 9.222854 25 C 4.978081 4.408592 7.281935 5.662863 5.153994 26 C 9.169197 9.210988 2.517349 10.538345 10.579001 27 C 8.161775 7.638610 2.491414 9.467912 9.013037 28 C 10.367332 10.208151 3.789829 11.729571 11.589768 29 C 9.484295 8.808655 3.773571 10.774002 10.173633 30 C 10.516529 10.035371 4.287112 11.844538 11.413362 31 C 11.863866 11.254847 5.718554 13.177853 12.623721 32 H 2.750836 3.875603 4.322192 3.984615 4.844361 33 H 4.150747 4.513161 3.658502 5.485826 5.770671 34 H 2.899342 4.129728 4.835006 4.175133 5.123622 35 H 4.565855 3.870082 4.130819 5.586929 5.018530 36 H 3.364171 3.039687 5.372629 4.150015 3.879144 37 H 4.544969 4.663376 4.312743 5.510032 5.607843 38 H 4.046095 2.921246 4.972909 5.106107 4.246205 39 H 3.357207 1.083064 6.672780 3.874098 2.149152 40 H 2.155457 3.874011 8.687817 1.082999 3.416585 41 H 3.846338 2.168145 8.978522 3.405836 1.083819 42 H 3.757376 4.831603 7.138666 4.449587 5.403026 43 H 7.626232 8.394168 2.219621 8.966830 9.645508 44 H 5.868387 4.968199 7.983502 6.453463 5.624221 45 H 9.290477 9.600063 2.749772 10.661741 10.942146 46 H 7.405779 6.685464 2.681140 8.667032 8.047848 47 H 11.295294 11.235274 4.663572 12.666239 12.615722 48 H 9.823700 8.890968 4.640233 11.059406 10.223433 21 22 23 24 25 21 C 0.000000 22 C 6.943370 0.000000 23 C 5.129797 8.900032 0.000000 24 C 7.838375 2.544364 9.852564 0.000000 25 C 2.099205 7.726588 5.714575 7.954451 0.000000 26 C 8.875841 3.033850 11.155499 1.407329 9.062905 27 C 8.001535 3.787503 9.818327 1.406720 7.761941 28 C 9.906573 4.420288 12.263348 2.432161 9.877477 29 C 9.128475 4.971506 11.055356 2.432749 8.693766 30 C 10.027884 5.233397 12.225447 2.812986 9.715207 31 C 11.249200 6.641120 13.498513 4.244443 10.784262 32 H 4.989912 4.226912 4.861249 5.705583 6.084150 33 H 3.204475 3.880102 6.150094 4.678777 3.884430 34 H 2.655010 4.679427 5.114004 6.091712 4.152825 35 H 6.455654 4.891451 5.748309 4.940964 6.582761 36 H 6.208029 5.794532 4.341349 6.430633 6.653089 37 H 7.054619 4.629040 5.957211 5.383759 7.647083 38 H 3.702211 5.725620 5.152446 5.656186 3.169579 39 H 4.720110 7.344011 3.376327 7.484936 4.333925 40 H 5.113177 8.550842 2.165305 10.020335 6.412801 41 H 5.821013 9.491556 2.147126 9.899206 5.615805 42 H 1.080712 7.014858 5.213936 8.232237 3.158063 43 H 7.691061 1.079840 9.873239 2.951861 8.542311 44 H 3.144079 8.542244 6.316883 8.513567 1.081195 45 H 9.028561 2.735588 11.396845 2.167923 9.442731 46 H 7.408609 4.055297 8.919148 2.150477 7.064980 47 H 10.752988 5.077759 13.250742 3.414148 10.783442 48 H 9.452725 5.912830 11.209100 3.415005 8.791720 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418749 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831103 6.161170 8.101654 7.543425 8.420629 33 H 5.753258 4.996833 6.856459 6.233144 7.070542 34 H 7.117378 6.553417 8.336098 7.858700 8.671323 35 H 6.285807 4.731237 7.230860 5.922794 7.081809 36 H 7.731157 6.403041 8.796005 7.649422 8.767245 37 H 6.553464 5.577444 7.656725 6.836288 7.786890 38 H 6.978486 5.313342 7.832390 6.386400 7.580605 39 H 8.873526 7.092540 9.763099 8.170105 9.456379 40 H 11.188934 10.286302 12.429114 11.619934 12.634281 41 H 11.280928 9.559453 12.219568 10.643070 11.935791 42 H 9.202319 8.555838 10.313656 9.739339 10.565383 43 H 2.923086 4.331304 4.262424 5.333462 5.311669 44 H 9.618864 8.171343 10.320081 8.979834 10.031984 45 H 1.084350 3.408983 2.131687 3.879132 3.393989 46 H 3.398074 1.083120 3.877357 2.147251 3.402196 47 H 2.148137 3.878635 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388726 3.254057 0.000000 34 H 10.032401 2.624850 1.777951 0.000000 35 H 8.326779 3.063759 4.292659 4.775907 0.000000 36 H 10.050960 2.499845 4.737042 4.549334 1.775347 37 H 9.100841 2.477795 4.869342 4.902249 1.773623 38 H 8.747152 4.050807 2.622782 3.475662 3.514585 39 H 10.606989 4.337896 4.556499 4.591387 3.577392 40 H 13.994436 4.506906 6.160134 4.655478 6.452704 41 H 13.083779 5.824424 6.625305 6.122566 5.582425 42 H 11.833149 4.954401 3.585646 2.555272 6.887899 43 H 6.648877 5.159636 4.729049 5.470202 5.943583 44 H 11.002504 7.016997 4.781245 5.205419 7.182525 45 H 4.589095 6.864621 5.938781 7.127409 6.753924 46 H 4.603559 5.596192 4.531953 6.061109 3.866104 47 H 2.682170 8.978493 7.733037 9.167083 8.252521 48 H 2.681944 8.070500 6.732586 8.385798 6.132616 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017957 4.842665 0.000000 39 H 3.204990 4.743482 2.432446 0.000000 40 H 4.946749 6.149007 6.084085 4.957010 0.000000 41 H 4.553095 6.318532 4.793022 2.499068 4.304686 42 H 6.468354 7.230133 4.530886 5.380078 4.748403 43 H 6.824781 5.582168 6.726570 8.406960 9.393170 44 H 7.344267 8.397221 3.696186 4.729214 7.238666 45 H 8.043503 6.772575 7.496310 9.374115 11.223417 46 H 5.569825 4.956048 4.421479 6.083005 9.538090 47 H 9.783000 8.574707 8.855523 10.817065 13.327601 48 H 7.892225 7.242686 6.478085 8.146399 11.963474 41 42 43 44 45 41 H 0.000000 42 H 6.270258 0.000000 43 H 10.538367 7.691185 0.000000 44 H 5.900954 4.174074 9.359429 0.000000 45 H 11.715355 9.233016 2.257557 10.080767 0.000000 46 H 8.547074 8.025441 4.805823 7.451100 4.302911 47 H 13.267563 11.112936 4.708478 11.231924 2.452893 48 H 10.589226 10.152076 6.355274 8.959977 4.963611 46 47 48 46 H 0.000000 47 H 4.961715 0.000000 48 H 2.478286 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690342 0.0620734 0.0589362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2280275730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000006 0.000000 Rot= 1.000000 -0.000004 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 1706. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000000653 -0.000003847 -0.000002882 2 9 0.000000226 -0.000002819 -0.000000738 3 9 -0.000000278 0.000000853 -0.000000238 4 8 0.000000149 0.000001135 0.000000518 5 7 -0.000001177 -0.000000789 0.000003175 6 7 -0.000000061 -0.000000802 -0.000000978 7 7 0.000000121 0.000000790 0.000003438 8 7 0.000000150 -0.000002286 0.000005791 9 7 -0.000000819 0.000003380 0.000000263 10 6 -0.000000143 -0.000000082 0.000000437 11 6 0.000000230 -0.000000417 -0.000002068 12 6 0.000000501 -0.000001573 0.000001285 13 6 -0.000000248 0.000000280 -0.000000753 14 6 0.000000218 0.000000883 -0.000003434 15 6 0.000000459 -0.000000273 -0.000001622 16 6 0.000000190 -0.000001418 -0.000000106 17 6 -0.000000314 0.000001907 0.000000419 18 6 0.000000174 -0.000001133 -0.000001621 19 6 0.000000032 -0.000000986 -0.000000522 20 6 -0.000000534 0.000001916 0.000000451 21 6 -0.000000186 -0.000002141 0.000004757 22 6 0.000000695 -0.000002383 -0.000001675 23 6 0.000000397 0.000000644 -0.000000241 24 6 0.000000469 -0.000000285 -0.000001307 25 6 -0.000000892 -0.000000122 0.000005838 26 6 0.000000672 -0.000000762 -0.000001664 27 6 -0.000000251 0.000001857 -0.000001262 28 6 -0.000000435 -0.000000241 -0.000001104 29 6 -0.000000139 0.000002558 0.000000130 30 6 -0.000000069 0.000001836 -0.000000761 31 6 -0.000000051 0.000002756 -0.000000620 32 1 0.000000682 -0.000001771 -0.000002242 33 1 0.000000000 -0.000001476 0.000001703 34 1 0.000000031 -0.000002855 0.000000818 35 1 -0.000000033 0.000002294 -0.000002522 36 1 0.000000232 0.000001502 -0.000003165 37 1 0.000000352 0.000000717 -0.000004510 38 1 -0.000000612 0.000001867 0.000001964 39 1 -0.000000298 0.000002936 0.000000887 40 1 0.000000416 -0.000002200 -0.000000778 41 1 -0.000000572 0.000003349 0.000000573 42 1 -0.000000117 -0.000003514 0.000003861 43 1 0.000000994 -0.000003654 -0.000002401 44 1 -0.000000855 0.000001014 0.000006602 45 1 0.000000394 -0.000002404 -0.000001783 46 1 -0.000000148 0.000002388 -0.000000533 47 1 0.000000329 -0.000000684 -0.000001255 48 1 -0.000000535 0.000004059 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000173 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= 1.75D-10 DEPred=-7.99D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 5.37D-04 DXMaxT set to 1.87D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00045 0.00239 0.00309 0.00366 0.00516 Eigenvalues --- 0.00726 0.00961 0.01366 0.01413 0.01465 Eigenvalues --- 0.01727 0.01741 0.01856 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02129 Eigenvalues --- 0.02131 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02248 0.02398 Eigenvalues --- 0.02443 0.02508 0.02914 0.03757 0.03953 Eigenvalues --- 0.04796 0.04898 0.05300 0.05506 0.05548 Eigenvalues --- 0.05623 0.05690 0.05852 0.06124 0.06960 Eigenvalues --- 0.07948 0.08219 0.08259 0.09413 0.12645 Eigenvalues --- 0.14517 0.15521 0.15624 0.15986 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16017 0.16095 0.16122 0.16188 0.17168 Eigenvalues --- 0.17845 0.19021 0.19746 0.20466 0.21999 Eigenvalues --- 0.22392 0.22733 0.23019 0.23825 0.23970 Eigenvalues --- 0.24154 0.24303 0.24760 0.24984 0.25007 Eigenvalues --- 0.25089 0.25520 0.25739 0.25845 0.26341 Eigenvalues --- 0.26867 0.27417 0.28537 0.28798 0.30456 Eigenvalues --- 0.31094 0.31791 0.33458 0.34208 0.34439 Eigenvalues --- 0.34540 0.34670 0.34681 0.34826 0.35093 Eigenvalues --- 0.35322 0.35435 0.35452 0.35533 0.35581 Eigenvalues --- 0.35625 0.35650 0.35720 0.35915 0.36098 Eigenvalues --- 0.36448 0.40655 0.41026 0.41166 0.41285 Eigenvalues --- 0.41977 0.42501 0.44062 0.44267 0.45135 Eigenvalues --- 0.45630 0.46152 0.46505 0.46932 0.47092 Eigenvalues --- 0.47476 0.48031 0.48404 0.49243 0.50626 Eigenvalues --- 0.51254 0.53024 0.53716 0.54637 0.60049 Eigenvalues --- 0.63304 0.63564 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.77944289D-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: 0.49265 0.50735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000509 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-7.494780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779748 2.571909 2 9 0 -3.577713 -1.139382 1.743039 3 9 0 -7.049495 -1.127885 -1.420581 4 8 0 -0.882476 0.274271 -1.279841 5 7 0 -2.122204 2.064591 0.712269 6 7 0 1.551519 -1.020708 0.240339 7 7 0 -1.799307 2.770926 -0.407614 8 7 0 -3.447536 3.818512 0.734544 9 7 0 8.667952 0.997575 -1.656684 10 6 0 -1.573668 -0.217520 -0.146144 11 6 0 -0.893197 -1.575570 0.259519 12 6 0 -1.443140 0.809667 1.014602 13 6 0 -3.058501 -0.466901 -0.481501 14 6 0 -0.817704 -2.546632 -0.933217 15 6 0 0.479843 -1.401611 0.870010 16 6 0 -3.987539 -0.910941 0.464904 17 6 0 -3.547697 -0.259330 -1.777334 18 6 0 2.666004 -0.992335 1.062345 19 6 0 -5.327030 -1.140653 0.184129 20 6 0 -4.884639 -0.475741 -2.111486 21 6 0 -3.105100 2.705763 1.373545 22 6 0 2.426251 -1.373275 2.361503 23 6 0 -5.752016 -0.913000 -1.119125 24 6 0 3.961065 -0.571656 0.497223 25 6 0 -2.625353 3.807708 -0.347566 26 6 0 5.140627 -0.577247 1.264801 27 6 0 4.032773 -0.150807 -0.843154 28 6 0 6.350598 -0.175312 0.717325 29 6 0 5.238008 0.253097 -1.402109 30 6 0 6.408468 0.244194 -0.624156 31 6 0 7.654379 0.659495 -1.193631 32 1 0 -1.532751 -2.017329 1.027972 33 1 0 -0.384686 1.023917 1.175169 34 1 0 -1.874320 0.421561 1.936266 35 1 0 -0.168713 -2.145015 -1.712414 36 1 0 -1.810741 -2.717936 -1.355535 37 1 0 -0.414581 -3.508318 -0.604851 38 1 0 -1.072686 1.231635 -1.347237 39 1 0 -2.850943 0.074027 -2.536566 40 1 0 -6.007273 -1.483056 0.954139 41 1 0 -5.250567 -0.311550 -3.118364 42 1 0 -3.526915 2.336708 2.297562 43 1 0 3.115758 -1.435873 3.190186 44 1 0 -2.626836 4.576638 -1.107650 45 1 0 5.120024 -0.900835 2.299537 46 1 0 3.128150 -0.144194 -1.438774 47 1 0 7.251961 -0.185189 1.320053 48 1 0 5.279313 0.576074 -2.436580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665471 4.289583 6.325976 0.000000 5 N 5.154486 3.666939 6.246531 2.951385 0.000000 6 N 2.575301 5.346140 8.760570 3.148372 4.820584 7 N 6.013147 4.804014 6.617500 2.799044 1.362831 8 N 7.242612 5.061099 6.487335 4.816526 2.198463 9 N 9.384204 12.887243 15.862266 9.585190 11.098556 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397121 2.406585 3.868619 12 C 3.742028 2.980909 6.412133 2.421872 1.458550 13 C 5.065588 2.381258 4.152927 2.433468 2.951303 14 C 3.921294 4.093941 6.409804 2.842856 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310335 3.628832 3.625500 2.763265 3.691986 18 C 2.552554 6.282434 10.028670 4.436421 5.691598 19 C 6.573692 2.343142 2.354176 4.888688 4.563269 20 C 7.452811 4.123814 2.364158 4.155895 4.696587 21 C 6.043809 3.891662 6.169461 4.229973 1.347023 22 C 1.723888 6.040263 10.205593 5.188590 5.935262 23 C 7.538999 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662085 11.190165 5.228138 6.633416 25 C 7.157674 5.454477 6.714497 4.048696 2.101158 26 C 4.723067 8.749523 12.494541 6.593789 7.748117 27 C 4.999944 8.098467 11.140232 4.952883 6.723918 28 C 6.100915 10.027606 13.602961 7.517191 8.763879 29 C 6.319805 9.462975 12.364878 6.121742 7.869233 30 C 6.794745 10.355758 13.551151 7.320430 8.824525 31 C 8.222122 11.748186 14.813850 8.545977 10.059241 32 H 2.777827 2.337516 6.100901 3.316668 4.136326 33 H 3.336380 3.898431 7.469127 2.614735 2.077559 34 H 3.494534 2.318497 6.360161 3.368797 2.063774 35 H 4.399913 4.957089 6.961672 2.559203 5.236028 36 H 4.789103 3.900665 5.475129 3.133801 5.219712 37 H 3.803861 4.596722 7.096053 3.870725 5.975625 38 H 5.272799 4.631057 6.426116 0.978401 2.457004 39 H 6.527059 4.507280 4.507533 2.343996 3.879217 40 H 6.968393 2.577448 2.617570 5.860240 5.266694 41 H 8.409081 5.207398 2.604806 4.775309 5.486934 42 H 5.952683 3.520409 6.183572 4.903521 2.135513 43 H 2.455643 6.854538 11.166306 6.236313 6.769754 44 H 8.089632 6.457823 7.224917 4.645730 3.142791 45 H 4.451919 8.718786 12.727452 7.086807 7.985177 46 H 4.934441 7.488854 10.225089 4.035528 6.088672 47 H 6.797085 10.879855 14.592169 8.552170 9.659497 48 H 7.142884 9.942782 12.487404 6.276685 8.180061 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689643 12.667309 0.000000 10 C 3.249812 3.008337 4.536138 10.423482 0.000000 11 C 2.506966 4.489781 5.987187 10.085063 1.572228 12 C 3.594126 2.448692 3.626180 10.459697 1.555469 13 C 4.698941 3.474846 4.471563 11.875835 1.542525 14 C 3.052687 5.432884 7.086078 10.151969 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544695 4.371018 4.767813 12.973243 2.584760 17 C 5.536489 3.757054 4.790444 12.280736 2.561117 18 C 1.385126 6.021787 7.786339 6.883040 4.476115 19 C 6.879824 5.300513 5.331864 14.276559 3.879301 20 C 6.874024 4.792005 5.348436 13.640024 3.858987 21 C 6.070819 2.209495 1.328079 12.276195 3.633225 22 C 2.321378 6.534351 8.006436 7.792663 4.860392 23 C 7.429763 5.449905 5.579778 14.555919 4.346145 24 C 2.464457 6.721121 8.614944 5.408936 5.583243 25 C 6.411357 1.326980 1.359067 11.711080 4.165222 26 C 3.758706 7.884790 9.662319 4.843259 6.870366 27 C 2.843818 6.537536 8.613921 4.844121 5.649996 28 C 4.896261 8.738808 10.580849 3.518766 7.971283 29 C 4.232070 7.540046 9.628923 3.519030 6.942468 30 C 5.092866 8.590625 10.571785 2.595952 8.009755 31 C 6.490319 9.718443 11.702553 1.164495 9.328624 32 H 3.335617 5.005931 6.148946 10.970478 2.149310 33 H 2.967033 2.749254 4.169528 9.485270 2.168113 34 H 4.085668 3.319475 3.931720 11.152605 2.198920 35 H 2.834874 5.341144 7.232008 9.379000 2.853478 36 H 4.090500 5.570126 7.054976 11.121993 2.787635 37 H 3.281478 6.433139 8.042091 10.193225 3.518983 38 H 3.805246 1.944296 4.082359 9.748363 1.947732 39 H 5.318958 3.593277 5.007719 11.589309 2.725903 40 H 7.606485 6.136588 5.891273 15.110664 4.740153 41 H 7.619197 5.362930 5.929017 14.056155 4.728902 42 H 6.426111 3.239005 2.155242 12.889691 4.038682 43 H 3.364640 7.402647 8.758742 7.761487 5.882703 44 H 7.113790 2.106051 2.154526 11.861003 5.001761 45 H 4.121758 8.287801 9.905782 5.643000 7.159175 46 H 2.464439 5.817306 7.979097 5.660436 4.876819 47 H 5.861647 9.677236 11.439042 3.502132 8.946648 48 H 4.859224 7.683811 9.835005 3.502681 7.269061 11 12 13 14 15 11 C 0.000000 12 C 2.561629 0.000000 13 C 2.542990 2.545063 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120357 1.398558 3.831198 4.512468 17 C 3.595501 3.656067 1.400565 3.660211 4.953212 18 C 3.694944 4.487155 5.952269 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853788 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675481 6.175838 5.475024 22 C 3.934209 4.642366 6.243932 4.770240 2.452317 23 C 5.093896 5.107523 2.803675 5.201034 6.559838 24 C 4.962681 5.601889 7.088242 5.365008 3.598152 25 C 5.687583 3.498768 4.298585 6.632361 6.185608 26 C 6.197925 6.732913 8.383761 6.649170 4.749562 27 C 5.245094 5.861688 7.107522 5.410657 4.137964 28 C 7.392082 7.861356 9.489645 7.728648 5.999408 29 C 6.610349 7.126571 8.378424 6.688048 5.526366 30 C 7.576724 8.040711 9.494710 7.752535 6.331651 31 C 8.953670 9.362889 10.795448 9.062188 7.744723 32 H 1.093024 2.828448 2.647687 2.153536 2.110591 33 H 2.802558 1.091792 3.480860 4.169127 2.593014 34 H 2.786147 1.089039 2.835004 4.261518 3.162743 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170650 4.724993 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752814 3.809426 3.776310 39 H 3.791046 3.890228 2.135176 3.684107 4.987625 40 H 5.161863 5.107989 3.433495 5.623605 6.488173 41 H 5.656369 5.730187 3.432540 5.424088 7.066325 42 H 5.137705 2.884434 3.975277 6.451726 5.662777 43 H 4.967902 5.528034 7.248563 5.805890 3.511757 44 H 6.536384 4.482762 5.100557 7.351487 7.021542 45 H 6.385591 6.903043 8.649320 6.958158 4.881148 46 H 4.593938 5.274997 6.268585 4.647263 3.731636 47 H 8.330756 8.757158 10.470463 8.704776 6.895202 48 H 7.070955 7.560198 8.627240 7.013202 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871038 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206844 2.430569 0.000000 21 C 3.832085 4.349218 6.861371 4.598543 5.043230 22 C 6.704292 7.352476 1.374921 8.056577 8.617558 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310772 9.222854 25 C 4.978083 4.408600 7.281945 5.662864 5.154001 26 C 9.169220 9.211006 2.517349 10.538364 10.579016 27 C 8.161753 7.638586 2.491415 9.467893 9.013018 28 C 10.367350 10.208165 3.789828 11.729586 11.589780 29 C 9.484273 8.808632 3.773571 10.773984 10.173614 30 C 10.516528 10.035367 4.287112 11.844536 11.413358 31 C 11.863863 11.254842 5.718553 13.177850 12.623716 32 H 2.750840 3.875604 4.322191 3.984618 4.844362 33 H 4.150747 4.513163 3.658512 5.485826 5.770673 34 H 2.899338 4.129725 4.835016 4.175129 5.123619 35 H 4.565860 3.870085 4.130809 5.586935 5.018535 36 H 3.364176 3.039684 5.372624 4.150021 3.879143 37 H 4.544972 4.663374 4.312739 5.510035 5.607842 38 H 4.046091 2.921240 4.972920 5.106102 4.246198 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757397 4.831627 7.138665 4.449612 5.403054 43 H 7.626240 8.394173 2.219620 8.966839 9.645514 44 H 5.868387 4.968204 7.983514 6.453460 5.624225 45 H 9.290515 9.600094 2.749769 10.661773 10.942172 46 H 7.405735 6.685418 2.681141 8.666995 8.047811 47 H 11.295324 11.235298 4.663571 12.666264 12.615742 48 H 9.823664 8.890929 4.640233 11.059375 10.223401 21 22 23 24 25 21 C 0.000000 22 C 6.943375 0.000000 23 C 5.129816 8.900038 0.000000 24 C 7.838373 2.544364 9.852565 0.000000 25 C 2.099205 7.726600 5.714578 7.954458 0.000000 26 C 8.875922 3.033852 11.155515 1.407329 9.063002 27 C 8.001436 3.787501 9.818309 1.406721 7.761836 28 C 9.906637 4.420288 12.263360 2.432160 9.877558 29 C 9.128378 4.971503 11.055338 2.432748 8.693663 30 C 10.027867 5.233395 12.225444 2.812985 9.715198 31 C 11.249177 6.641118 13.498508 4.244442 10.784246 32 H 4.989919 4.226914 4.861252 5.705583 6.084155 33 H 3.204467 3.880113 6.150095 4.678783 3.884431 34 H 2.655005 4.679441 5.114000 6.091719 4.152822 35 H 6.455660 4.891444 5.748315 4.940953 6.582765 36 H 6.208040 5.794531 4.341352 6.430628 6.653092 37 H 7.054626 4.629037 5.957212 5.383755 7.647087 38 H 3.702217 5.725632 5.152439 5.656194 3.169585 39 H 4.720126 7.344013 3.376327 7.484933 4.333933 40 H 5.113190 8.550850 2.165305 10.020338 6.412800 41 H 5.821035 9.491561 2.147126 9.899206 5.615813 42 H 1.080712 7.014859 5.213964 8.232232 3.158063 43 H 7.691060 1.079840 9.873245 2.951858 8.542317 44 H 3.144080 8.542258 6.316882 8.513576 1.081195 45 H 9.028714 2.735590 11.396871 2.167922 9.442902 46 H 7.408427 4.055294 8.919113 2.150477 7.064776 47 H 10.753101 5.077760 13.250763 3.414148 10.783576 48 H 9.452566 5.912827 11.209070 3.415005 8.791541 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831098 6.161174 8.101649 7.543428 8.420628 33 H 5.753333 4.996753 6.856517 6.233075 7.070536 34 H 7.117441 6.553359 8.336148 7.858648 8.671321 35 H 6.285761 4.731275 7.230822 5.922826 7.081804 36 H 7.731121 6.403072 8.795973 7.649449 8.767242 37 H 6.553404 5.577509 7.656678 6.836346 7.786894 38 H 6.978542 5.313281 7.832437 6.386346 7.580604 39 H 8.873541 7.092513 9.763111 8.170079 9.456372 40 H 11.188953 10.286285 12.429129 11.619918 12.634280 41 H 11.280941 9.559436 12.219578 10.643052 11.935788 42 H 9.202392 8.555741 10.313713 9.739245 10.565363 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618967 8.171236 10.320169 8.979727 10.031977 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388717 3.254058 0.000000 34 H 10.032396 2.624852 1.777951 0.000000 35 H 8.326775 3.063759 4.292658 4.775905 0.000000 36 H 10.050958 2.499847 4.737042 4.549334 1.775347 37 H 9.100848 2.477794 4.869345 4.902251 1.773624 38 H 8.747148 4.050808 2.622790 3.475662 3.514582 39 H 10.606980 4.337895 4.556500 4.591383 3.577391 40 H 13.994433 4.506911 6.160134 4.655474 6.452710 41 H 13.083774 5.824426 6.625308 6.122563 5.582430 42 H 11.833123 4.954410 3.585637 2.555268 6.887907 43 H 6.648872 5.159641 4.729055 5.470215 5.943578 44 H 11.002490 7.017001 4.781248 5.205417 7.182529 45 H 4.589097 6.864609 5.938914 7.127520 6.753849 46 H 4.603560 5.596201 4.531798 6.060996 3.866196 47 H 2.682170 8.978486 7.733130 9.167162 8.252465 48 H 2.681943 8.070507 6.732472 8.385709 6.132678 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842664 0.000000 39 H 3.204983 4.743478 2.432438 0.000000 40 H 4.946757 6.149012 6.084080 4.957010 0.000000 41 H 4.553094 6.318531 4.793016 2.499071 4.304685 42 H 6.468369 7.230142 4.530893 5.380098 4.748426 43 H 6.824783 5.582170 6.726579 8.406961 9.393179 44 H 7.344268 8.397225 3.696191 4.729221 7.238661 45 H 8.043439 6.772465 7.496402 9.374143 11.223449 46 H 5.569894 4.956177 4.421346 6.082953 9.538057 47 H 9.782952 8.574631 8.855596 10.817087 13.327627 48 H 7.892277 7.242783 6.477988 8.146356 11.963445 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538372 7.691180 0.000000 44 H 5.900959 4.174075 9.359437 0.000000 45 H 11.715377 9.233160 2.257566 10.080946 0.000000 46 H 8.547042 8.025271 4.805815 7.450890 4.302911 47 H 13.267581 11.113040 4.708480 11.232069 2.452895 48 H 10.589196 10.151926 6.355265 8.959786 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2274903003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000001 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2335 1787. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000681 -0.000003328 -0.000002216 2 9 0.000000423 -0.000002872 -0.000000745 3 9 -0.000000177 0.000000810 -0.000000256 4 8 -0.000000244 0.000001548 0.000000656 5 7 -0.000000282 -0.000001299 0.000003217 6 7 -0.000000089 -0.000000270 -0.000001267 7 7 -0.000000473 0.000000377 0.000004119 8 7 -0.000000369 -0.000001520 0.000005777 9 7 -0.000000547 0.000003408 0.000000049 10 6 -0.000000097 -0.000000071 0.000000126 11 6 0.000000307 -0.000000563 -0.000001804 12 6 0.000000142 -0.000001669 0.000001397 13 6 -0.000000051 0.000000169 0.000000091 14 6 0.000000178 0.000001146 -0.000003129 15 6 0.000000475 -0.000000933 -0.000002179 16 6 0.000000394 -0.000001159 -0.000000463 17 6 -0.000000369 0.000001822 0.000000287 18 6 0.000000507 -0.000000965 -0.000001535 19 6 -0.000000074 -0.000001061 -0.000000692 20 6 -0.000000246 0.000002081 0.000000297 21 6 -0.000000162 -0.000002263 0.000004211 22 6 0.000000504 -0.000002848 -0.000002150 23 6 0.000000121 0.000000621 0.000000069 24 6 0.000000117 -0.000000116 -0.000001314 25 6 -0.000000664 -0.000000026 0.000005569 26 6 0.000000373 -0.000000889 -0.000001561 27 6 -0.000000138 0.000001717 -0.000000790 28 6 0.000000001 -0.000000065 -0.000001190 29 6 -0.000000264 0.000002592 -0.000000336 30 6 -0.000000161 0.000001741 -0.000000598 31 6 -0.000000171 0.000002802 -0.000000352 32 1 0.000000511 -0.000001673 -0.000002274 33 1 0.000000025 -0.000001591 0.000001577 34 1 0.000000190 -0.000002876 0.000000987 35 1 0.000000015 0.000002218 -0.000002685 36 1 0.000000174 0.000001499 -0.000003200 37 1 0.000000413 0.000000705 -0.000004495 38 1 -0.000000390 0.000001677 0.000001895 39 1 -0.000000434 0.000002929 0.000000711 40 1 0.000000429 -0.000002181 -0.000000790 41 1 -0.000000491 0.000003349 0.000000590 42 1 -0.000000009 -0.000003594 0.000003838 43 1 0.000000787 -0.000003778 -0.000002313 44 1 -0.000000899 0.000001063 0.000006673 45 1 0.000000500 -0.000002337 -0.000001879 46 1 -0.000000203 0.000002367 -0.000000598 47 1 0.000000245 -0.000000703 -0.000001303 48 1 -0.000000508 0.000004011 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006673 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000040 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -1.84D-10 DEPred=-7.49D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 2.77D-04 DXMaxT set to 1.87D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00042 0.00239 0.00316 0.00363 0.00522 Eigenvalues --- 0.00720 0.00961 0.01388 0.01407 0.01467 Eigenvalues --- 0.01710 0.01742 0.01858 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02400 Eigenvalues --- 0.02443 0.02513 0.02901 0.03743 0.03992 Eigenvalues --- 0.04800 0.04921 0.05290 0.05507 0.05577 Eigenvalues --- 0.05622 0.05703 0.05855 0.06141 0.06964 Eigenvalues --- 0.07912 0.08235 0.08276 0.09414 0.12705 Eigenvalues --- 0.14473 0.15466 0.15705 0.15974 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16017 0.16081 0.16124 0.16199 0.17148 Eigenvalues --- 0.17854 0.19008 0.19679 0.20531 0.21999 Eigenvalues --- 0.22403 0.22751 0.23061 0.23846 0.23981 Eigenvalues --- 0.24119 0.24295 0.24803 0.24984 0.25003 Eigenvalues --- 0.25088 0.25532 0.25751 0.25895 0.26401 Eigenvalues --- 0.26822 0.27421 0.28512 0.28801 0.30457 Eigenvalues --- 0.30924 0.31817 0.32896 0.34244 0.34434 Eigenvalues --- 0.34538 0.34647 0.34678 0.34838 0.35097 Eigenvalues --- 0.35297 0.35435 0.35453 0.35533 0.35555 Eigenvalues --- 0.35622 0.35650 0.35706 0.35922 0.36096 Eigenvalues --- 0.36211 0.40687 0.41023 0.41136 0.41276 Eigenvalues --- 0.41963 0.42496 0.44020 0.44166 0.45073 Eigenvalues --- 0.45641 0.46152 0.46475 0.46863 0.47088 Eigenvalues --- 0.47340 0.48029 0.48405 0.49154 0.50591 Eigenvalues --- 0.51253 0.53086 0.53682 0.54649 0.59592 Eigenvalues --- 0.63076 0.63672 1.25744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.31319993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.03477 -0.03477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 -0.00000 -0.00000 0.00000 0.00000 2.54550 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 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D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D102 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D103 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D104 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D105 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D106 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D108 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 -0.00000 0.00000 -0.00000 -0.00109 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D112 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.098722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779742 2.571911 2 9 0 -3.577713 -1.139384 1.743039 3 9 0 -7.049495 -1.127886 -1.420582 4 8 0 -0.882476 0.274272 -1.279839 5 7 0 -2.122207 2.064591 0.712269 6 7 0 1.551520 -1.020707 0.240340 7 7 0 -1.799309 2.770927 -0.407613 8 7 0 -3.447541 3.818511 0.734542 9 7 0 8.667954 0.997569 -1.656687 10 6 0 -1.573668 -0.217520 -0.146143 11 6 0 -0.893196 -1.575569 0.259519 12 6 0 -1.443142 0.809668 1.014603 13 6 0 -3.058501 -0.466901 -0.481501 14 6 0 -0.817702 -2.546630 -0.933216 15 6 0 0.479844 -1.401609 0.870011 16 6 0 -3.987538 -0.910943 0.464904 17 6 0 -3.547697 -0.259329 -1.777333 18 6 0 2.666005 -0.992333 1.062346 19 6 0 -5.327030 -1.140655 0.184128 20 6 0 -4.884639 -0.475741 -2.111486 21 6 0 -3.105105 2.705762 1.373543 22 6 0 2.426251 -1.373270 2.361505 23 6 0 -5.752016 -0.913000 -1.119126 24 6 0 3.961066 -0.571656 0.497223 25 6 0 -2.625357 3.807707 -0.347567 26 6 0 5.140629 -0.577252 1.264799 27 6 0 4.032773 -0.150804 -0.843152 28 6 0 6.350601 -0.175318 0.717322 29 6 0 5.238009 0.253098 -1.402109 30 6 0 6.408470 0.244192 -0.624157 31 6 0 7.654381 0.659491 -1.193632 32 1 0 -1.532749 -2.017329 1.027973 33 1 0 -0.384689 1.023919 1.175173 34 1 0 -1.874324 0.421561 1.936266 35 1 0 -0.168712 -2.145012 -1.712413 36 1 0 -1.810739 -2.717936 -1.355535 37 1 0 -0.414577 -3.508316 -0.604851 38 1 0 -1.072686 1.231637 -1.347236 39 1 0 -2.850943 0.074029 -2.536565 40 1 0 -6.007272 -1.483059 0.954139 41 1 0 -5.250566 -0.311549 -3.118364 42 1 0 -3.526922 2.336706 2.297560 43 1 0 3.115758 -1.435867 3.190188 44 1 0 -2.626840 4.576638 -1.107650 45 1 0 5.120027 -0.900843 2.299535 46 1 0 3.128150 -0.144187 -1.438772 47 1 0 7.251964 -0.185199 1.320050 48 1 0 5.279313 0.576078 -2.436578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665470 4.289583 6.325977 0.000000 5 N 5.154484 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346141 8.760571 3.148373 4.820587 7 N 6.013144 4.804015 6.617500 2.799044 1.362831 8 N 7.242610 5.061100 6.487332 4.816526 2.198463 9 N 9.384205 12.887245 15.862267 9.585191 11.098562 10 C 3.910773 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868619 12 C 3.742026 2.980909 6.412132 2.421872 1.458550 13 C 5.065587 2.381259 4.152928 2.433468 2.951302 14 C 3.921295 4.093940 6.409805 2.842857 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520576 17 C 6.310335 3.628832 3.625500 2.763266 3.691984 18 C 2.552554 6.282435 10.028671 4.436422 5.691601 19 C 6.573692 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696585 21 C 6.043808 3.891662 6.169457 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188589 5.935263 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662086 11.190166 5.228139 6.633420 25 C 7.157672 5.454478 6.714495 4.048695 2.101158 26 C 4.723067 8.749526 12.494542 6.593790 7.748124 27 C 4.999944 8.098467 11.140232 4.952884 6.723920 28 C 6.100915 10.027608 13.602962 7.517192 8.763886 29 C 6.319805 9.462976 12.364878 6.121743 7.869237 30 C 6.794745 10.355759 13.551152 7.320431 8.824531 31 C 8.222122 11.748188 14.813851 8.545978 10.059247 32 H 2.777827 2.337516 6.100902 3.316668 4.136327 33 H 3.336377 3.898430 7.469126 2.614736 2.077559 34 H 3.494534 2.318496 6.360158 3.368797 2.063774 35 H 4.399914 4.957088 6.961672 2.559202 5.236028 36 H 4.789105 3.900664 5.475130 3.133802 5.219712 37 H 3.803864 4.596722 7.096055 3.870725 5.975625 38 H 5.272797 4.631058 6.426117 0.978401 2.457004 39 H 6.527059 4.507281 4.507533 2.343997 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409081 5.207398 2.604806 4.775309 5.486932 42 H 5.952683 3.520409 6.183567 4.903520 2.135513 43 H 2.455643 6.854538 11.166307 6.236312 6.769754 44 H 8.089630 6.457825 7.224915 4.645729 3.142791 45 H 4.451919 8.718788 12.727454 7.086809 7.985185 46 H 4.934442 7.488854 10.225089 4.035528 6.088672 47 H 6.797085 10.879857 14.592171 8.552172 9.659506 48 H 7.142884 9.942783 12.487404 6.276685 8.180062 6 7 8 9 10 6 N 0.000000 7 N 5.101411 0.000000 8 N 6.975162 2.262437 0.000000 9 N 7.636477 10.689648 12.667317 0.000000 10 C 3.249813 3.008337 4.536138 10.423484 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594129 2.448692 3.626180 10.459702 1.555469 13 C 4.698942 3.474846 4.471562 11.875836 1.542525 14 C 3.052686 5.432884 7.086077 10.151967 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544695 4.371018 4.767812 12.973244 2.584760 17 C 5.536490 3.757053 4.790441 12.280737 2.561117 18 C 1.385126 6.021788 7.786342 6.883040 4.476116 19 C 6.879825 5.300513 5.331862 14.276560 3.879301 20 C 6.874025 4.792004 5.348432 13.640025 3.858987 21 C 6.070822 2.209495 1.328079 12.276203 3.633224 22 C 2.321378 6.534351 8.006437 7.792663 4.860392 23 C 7.429764 5.449905 5.579775 14.555919 4.346145 24 C 2.464457 6.721124 8.614949 5.408936 5.583244 25 C 6.411359 1.326979 1.359067 11.711087 4.165222 26 C 3.758706 7.884796 9.662327 4.843260 6.870368 27 C 2.843818 6.537537 8.613924 4.844121 5.649996 28 C 4.896261 8.738814 10.580858 3.518766 7.971286 29 C 4.232070 7.540048 9.628926 3.519030 6.942469 30 C 5.092866 8.590630 10.571792 2.595952 8.009757 31 C 6.490319 9.718448 11.702561 1.164495 9.328626 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967038 2.749254 4.169528 9.485277 2.168114 34 H 4.085672 3.319475 3.931720 11.152611 2.198919 35 H 2.834873 5.341143 7.232006 9.378998 2.853477 36 H 4.090500 5.570126 7.054975 11.121991 2.787636 37 H 3.281476 6.433139 8.042091 10.193220 3.518984 38 H 3.805248 1.944296 4.082359 9.748365 1.947732 39 H 5.318960 3.593275 5.007715 11.589310 2.725903 40 H 7.606485 6.136589 5.891272 15.110665 4.740153 41 H 7.619198 5.362929 5.929012 14.056156 4.728902 42 H 6.426115 3.239005 2.155242 12.889700 4.038682 43 H 3.364639 7.402646 8.758743 7.761488 5.882703 44 H 7.113792 2.106051 2.154526 11.861009 5.001761 45 H 4.121758 8.287808 9.905793 5.643000 7.159178 46 H 2.464440 5.817304 7.979096 5.660436 4.876818 47 H 5.861647 9.677244 11.439053 3.502133 8.946651 48 H 4.859224 7.683811 9.835007 3.502681 7.269061 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952270 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642367 6.243932 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601893 7.088243 5.365007 3.598152 25 C 5.687583 3.498768 4.298585 6.632361 6.185608 26 C 6.197925 6.732918 8.383763 6.649168 4.749562 27 C 5.245094 5.861690 7.107523 5.410656 4.137964 28 C 7.392082 7.861362 9.489647 7.728645 5.999407 29 C 6.610349 7.126574 8.378425 6.688047 5.526366 30 C 7.576724 8.040716 9.494711 7.752533 6.331651 31 C 8.953670 9.362894 10.795449 9.062186 7.744723 32 H 1.093024 2.828448 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261518 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809426 3.776309 39 H 3.791047 3.890227 2.135176 3.684108 4.987625 40 H 5.161863 5.107987 3.433495 5.623605 6.488172 41 H 5.656370 5.730186 3.432540 5.424090 7.066326 42 H 5.137705 2.884434 3.975275 6.451725 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385591 6.903049 8.649323 6.958155 4.881148 46 H 4.593938 5.274997 6.268585 4.647264 3.731636 47 H 8.330756 8.757165 10.470465 8.704773 6.895202 48 H 7.070955 7.560201 8.627241 7.013202 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349215 6.861375 4.598541 5.043226 22 C 6.704293 7.352476 1.374921 8.056577 8.617559 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851922 1.474285 9.310774 9.222855 25 C 4.978083 4.408597 7.281947 5.662863 5.153998 26 C 9.169222 9.211008 2.517348 10.538366 10.579018 27 C 8.161753 7.638586 2.491415 9.467894 9.013018 28 C 10.367352 10.208167 3.789828 11.729587 11.589781 29 C 9.484274 8.808633 3.773571 10.773984 10.173615 30 C 10.516529 10.035368 4.287112 11.844538 11.413359 31 C 11.863865 11.254843 5.718553 13.177851 12.623717 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658516 5.485825 5.770672 34 H 2.899336 4.129723 4.835021 4.175126 5.123617 35 H 4.565859 3.870085 4.130809 5.586935 5.018535 36 H 3.364176 3.039685 5.372624 4.150022 3.879145 37 H 4.544972 4.663375 4.312737 5.510036 5.607844 38 H 4.046092 2.921240 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757395 4.831623 7.138670 4.449609 5.403049 43 H 7.626240 8.394173 2.219620 8.966839 9.645514 44 H 5.868387 4.968202 7.983516 6.453460 5.624222 45 H 9.290518 9.600096 2.749769 10.661775 10.942174 46 H 7.405735 6.685418 2.681141 8.666995 8.047811 47 H 11.295326 11.235300 4.663571 12.666266 12.615744 48 H 9.823664 8.890930 4.640233 11.059376 10.223402 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838379 2.544364 9.852566 0.000000 25 C 2.099205 7.726600 5.714576 7.954462 0.000000 26 C 8.875930 3.033852 11.155516 1.407329 9.063009 27 C 8.001438 3.787501 9.818309 1.406721 7.761837 28 C 9.906646 4.420288 12.263362 2.432160 9.877566 29 C 9.128382 4.971503 11.055339 2.432748 8.693666 30 C 10.027874 5.233395 12.225445 2.812985 9.715203 31 C 11.249185 6.641119 13.498509 4.244442 10.784252 32 H 4.989920 4.226914 4.861253 5.705583 6.084155 33 H 3.204468 3.880114 6.150094 4.678788 3.884432 34 H 2.655005 4.679444 5.113997 6.091724 4.152822 35 H 6.455660 4.891444 5.748315 4.940952 6.582764 36 H 6.208039 5.794531 4.341353 6.430627 6.653091 37 H 7.054626 4.629038 5.957213 5.383753 7.647087 38 H 3.702217 5.725632 5.152440 5.656196 3.169584 39 H 4.720123 7.344014 3.376327 7.484934 4.333930 40 H 5.113188 8.550851 2.165306 10.020339 6.412800 41 H 5.821031 9.491562 2.147126 9.899207 5.615809 42 H 1.080712 7.014862 5.213960 8.232238 3.158063 43 H 7.691061 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542258 6.316881 8.513580 1.081195 45 H 9.028724 2.735591 11.396873 2.167922 9.442911 46 H 7.408427 4.055294 8.919113 2.150477 7.064774 47 H 10.753111 5.077760 13.250765 3.414148 10.783586 48 H 9.452569 5.912827 11.209071 3.415005 8.791542 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101649 7.543428 8.420628 33 H 5.753340 4.996757 6.856524 6.233079 7.070542 34 H 7.117448 6.553363 8.336155 7.858652 8.671327 35 H 6.285759 4.731274 7.230819 5.922825 7.081802 36 H 7.731119 6.403072 8.795971 7.649448 8.767241 37 H 6.553400 5.577508 7.656673 6.836343 7.786890 38 H 6.978545 5.313281 7.832439 6.386346 7.580606 39 H 8.873543 7.092513 9.763112 8.170080 9.456373 40 H 11.188954 10.286285 12.429131 11.619918 12.634281 41 H 11.280943 9.559436 12.219580 10.643053 11.935789 42 H 9.202401 8.555745 10.313723 9.739250 10.565371 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618974 8.171237 10.320177 8.979730 10.031983 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388724 3.254058 0.000000 34 H 10.032402 2.624853 1.777951 0.000000 35 H 8.326773 3.063759 4.292659 4.775905 0.000000 36 H 10.050956 2.499847 4.737043 4.549334 1.775347 37 H 9.100844 2.477795 4.869346 4.902252 1.773623 38 H 8.747150 4.050809 2.622791 3.475663 3.514581 39 H 10.606982 4.337896 4.556500 4.591381 3.577392 40 H 13.994434 4.506911 6.160133 4.655471 6.452710 41 H 13.083775 5.824428 6.625307 6.122561 5.582430 42 H 11.833132 4.954412 3.585637 2.555268 6.887907 43 H 6.648872 5.159641 4.729055 5.470217 5.943579 44 H 11.002496 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864608 5.938922 7.127529 6.753847 46 H 4.603559 5.596201 4.531800 6.060998 3.866197 47 H 2.682171 8.978485 7.733138 9.167171 8.252463 48 H 2.681943 8.070506 6.732476 8.385712 6.132677 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842664 0.000000 39 H 3.204985 4.743479 2.432439 0.000000 40 H 4.946757 6.149012 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468368 7.230143 4.530892 5.380094 4.748423 43 H 6.824783 5.582171 6.726578 8.406962 9.393180 44 H 7.344268 8.397225 3.696191 4.729218 7.238662 45 H 8.043437 6.772460 7.496406 9.374145 11.223451 46 H 5.569895 4.956178 4.421345 6.082953 9.538057 47 H 9.782949 8.574626 8.855599 10.817089 13.327628 48 H 7.892276 7.242782 6.477987 8.146356 11.963445 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538373 7.691183 0.000000 44 H 5.900956 4.174074 9.359436 0.000000 45 H 11.715379 9.233172 2.257566 10.080955 0.000000 46 H 8.547042 8.025271 4.805815 7.450888 4.302911 47 H 13.267583 11.113052 4.708480 11.232078 2.452895 48 H 10.589197 10.151929 6.355265 8.959787 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2274003282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 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 0.000000673 -0.000003369 -0.000002315 2 9 0.000000436 -0.000002883 -0.000000695 3 9 -0.000000154 0.000000818 -0.000000220 4 8 -0.000000249 0.000001485 0.000000646 5 7 -0.000000283 -0.000001213 0.000003283 6 7 -0.000000038 -0.000000161 -0.000001402 7 7 -0.000000496 0.000000335 0.000003950 8 7 -0.000000431 -0.000001624 0.000005830 9 7 -0.000000528 0.000003446 0.000000060 10 6 -0.000000084 -0.000000076 0.000000127 11 6 0.000000313 -0.000000508 -0.000001802 12 6 0.000000106 -0.000001666 0.000001445 13 6 -0.000000061 0.000000195 -0.000000081 14 6 0.000000206 0.000001135 -0.000003135 15 6 0.000000448 -0.000001020 -0.000002008 16 6 0.000000341 -0.000001177 -0.000000544 17 6 -0.000000306 0.000001803 0.000000418 18 6 0.000000397 -0.000001052 -0.000001664 19 6 0.000000048 -0.000001070 -0.000000514 20 6 -0.000000185 0.000002082 0.000000318 21 6 -0.000000233 -0.000002262 0.000004307 22 6 0.000000530 -0.000002786 -0.000002048 23 6 0.000000022 0.000000628 -0.000000122 24 6 0.000000161 -0.000000097 -0.000001312 25 6 -0.000000557 0.000000042 0.000005604 26 6 0.000000344 -0.000000921 -0.000001496 27 6 -0.000000151 0.000001710 -0.000000797 28 6 0.000000080 -0.000000053 -0.000001110 29 6 -0.000000319 0.000002617 -0.000000413 30 6 -0.000000208 0.000001737 -0.000000565 31 6 -0.000000107 0.000002761 -0.000000400 32 1 0.000000484 -0.000001615 -0.000002319 33 1 0.000000021 -0.000001604 0.000001562 34 1 0.000000243 -0.000002862 0.000000985 35 1 0.000000012 0.000002220 -0.000002687 36 1 0.000000172 0.000001516 -0.000003181 37 1 0.000000403 0.000000725 -0.000004476 38 1 -0.000000426 0.000001636 0.000001962 39 1 -0.000000458 0.000002915 0.000000723 40 1 0.000000378 -0.000002182 -0.000000813 41 1 -0.000000501 0.000003342 0.000000592 42 1 0.000000039 -0.000003580 0.000003789 43 1 0.000000773 -0.000003784 -0.000002286 44 1 -0.000000877 0.000001070 0.000006641 45 1 0.000000498 -0.000002317 -0.000001917 46 1 -0.000000221 0.000002353 -0.000000587 47 1 0.000000245 -0.000000694 -0.000001326 48 1 -0.000000501 0.000004005 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000031 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -2.55D-11 DEPred=-1.10D-12 R= 2.32D+01 Trust test= 2.32D+01 RLast= 1.39D-05 DXMaxT set to 1.87D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00238 0.00301 0.00353 0.00518 Eigenvalues --- 0.00714 0.00961 0.01380 0.01410 0.01466 Eigenvalues --- 0.01721 0.01741 0.01860 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02398 Eigenvalues --- 0.02443 0.02520 0.02904 0.03755 0.04030 Eigenvalues --- 0.04803 0.04920 0.05312 0.05506 0.05572 Eigenvalues --- 0.05618 0.05707 0.05865 0.06151 0.06979 Eigenvalues --- 0.07960 0.08239 0.08286 0.09409 0.12689 Eigenvalues --- 0.14448 0.15389 0.15686 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16018 0.16068 0.16125 0.16222 0.17116 Eigenvalues --- 0.17852 0.19048 0.19697 0.20334 0.21995 Eigenvalues --- 0.22402 0.22731 0.23022 0.23850 0.23989 Eigenvalues --- 0.24131 0.24290 0.24798 0.24973 0.24996 Eigenvalues --- 0.25091 0.25529 0.25751 0.25916 0.26508 Eigenvalues --- 0.26677 0.27419 0.28510 0.28815 0.30530 Eigenvalues --- 0.31186 0.31788 0.33008 0.34238 0.34429 Eigenvalues --- 0.34538 0.34669 0.34689 0.34839 0.35095 Eigenvalues --- 0.35338 0.35436 0.35463 0.35532 0.35534 Eigenvalues --- 0.35621 0.35651 0.35743 0.35915 0.36137 Eigenvalues --- 0.36209 0.40660 0.40973 0.41145 0.41251 Eigenvalues --- 0.41956 0.42526 0.44006 0.44216 0.45092 Eigenvalues --- 0.45653 0.46143 0.46374 0.46854 0.47091 Eigenvalues --- 0.47253 0.48032 0.48471 0.49148 0.50558 Eigenvalues --- 0.51283 0.53201 0.53667 0.54591 0.59325 Eigenvalues --- 0.63139 0.64218 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.20111738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80351392D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59823 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.25215 -0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A65 2.06935 0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 -0.00000 0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07090 0.00000 0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 -0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09646 0.00000 0.00000 -0.00000 -0.00000 2.09646 A75 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A77 2.09275 -0.00000 0.00000 0.00000 0.00000 2.09275 A78 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A81 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11227 0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13677 -0.00000 0.00000 0.00000 0.00000 3.13677 D5 -2.79930 0.00000 0.00000 -0.00000 -0.00000 -2.79930 D6 -0.72176 -0.00000 0.00000 -0.00000 -0.00000 -0.72176 D7 1.40251 -0.00000 0.00000 -0.00000 -0.00000 1.40251 D8 3.12280 0.00000 0.00000 0.00000 0.00000 3.12280 D9 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D10 -0.98753 0.00000 0.00000 0.00000 0.00000 -0.98752 D11 1.10366 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0.00000 0.00000 -0.00151 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.075614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764232 -1.779750 2.571904 2 9 0 -3.577712 -1.139391 1.743036 3 9 0 -7.049497 -1.127877 -1.420582 4 8 0 -0.882477 0.274276 -1.279839 5 7 0 -2.122206 2.064588 0.712277 6 7 0 1.551520 -1.020710 0.240335 7 7 0 -1.799310 2.770927 -0.407604 8 7 0 -3.447536 3.818510 0.734561 9 7 0 8.667956 0.997568 -1.656684 10 6 0 -1.573669 -0.217520 -0.146144 11 6 0 -0.893197 -1.575571 0.259512 12 6 0 -1.443141 0.809663 1.014606 13 6 0 -3.058502 -0.466899 -0.481502 14 6 0 -0.817703 -2.546627 -0.933228 15 6 0 0.479843 -1.401614 0.870003 16 6 0 -3.987538 -0.910944 0.464902 17 6 0 -3.547699 -0.259322 -1.777333 18 6 0 2.666004 -0.992336 1.062342 19 6 0 -5.327030 -1.140653 0.184127 20 6 0 -4.884641 -0.475732 -2.111486 21 6 0 -3.105100 2.705758 1.373557 22 6 0 2.426249 -1.373276 2.361500 23 6 0 -5.752017 -0.912994 -1.119126 24 6 0 3.961065 -0.571656 0.497221 25 6 0 -2.625356 3.807709 -0.347551 26 6 0 5.140619 -0.577206 1.264812 27 6 0 4.032783 -0.150850 -0.843168 28 6 0 6.350591 -0.175273 0.717337 29 6 0 5.238019 0.253052 -1.402123 30 6 0 6.408471 0.244190 -0.624157 31 6 0 7.654382 0.659489 -1.193631 32 1 0 -1.532750 -2.017334 1.027964 33 1 0 -0.384687 1.023913 1.175174 34 1 0 -1.874321 0.421553 1.936268 35 1 0 -0.168714 -2.145006 -1.712424 36 1 0 -1.810740 -2.717930 -1.355547 37 1 0 -0.414579 -3.508314 -0.604868 38 1 0 -1.072687 1.231641 -1.347232 39 1 0 -2.850945 0.074038 -2.536564 40 1 0 -6.007272 -1.483060 0.954137 41 1 0 -5.250569 -0.311536 -3.118362 42 1 0 -3.526914 2.336700 2.297574 43 1 0 3.115756 -1.435877 3.190183 44 1 0 -2.626840 4.576642 -1.107632 45 1 0 5.120008 -0.900757 2.299561 46 1 0 3.128167 -0.144267 -1.438799 47 1 0 7.251947 -0.185117 1.320077 48 1 0 5.279332 0.575996 -2.436604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466493 0.000000 3 F 8.798820 4.697010 0.000000 4 O 4.665468 4.289583 6.325976 0.000000 5 N 5.154480 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346140 8.760572 3.148374 4.820586 7 N 6.013142 4.804014 6.617497 2.799043 1.362831 8 N 7.242605 5.061101 6.487335 4.816527 2.198463 9 N 9.384205 12.887245 15.862270 9.585194 11.098563 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742022 2.980909 6.412132 2.421872 1.458550 13 C 5.065585 2.381259 4.152928 2.433468 2.951302 14 C 3.921297 4.093941 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337060 16 C 5.270067 1.361533 3.602458 3.753701 3.520575 17 C 6.310333 3.628832 3.625500 2.763265 3.691984 18 C 2.552555 6.282433 10.028671 4.436421 5.691597 19 C 6.573690 2.343142 2.354176 4.888689 4.563268 20 C 7.452809 4.123814 2.364158 4.155895 4.696585 21 C 6.043802 3.891664 6.169461 4.229973 1.347023 22 C 1.723888 6.040261 10.205593 5.188588 5.935258 23 C 7.538997 3.601504 1.349260 5.014764 5.039401 24 C 3.997942 7.662085 11.190166 5.228140 6.633417 25 C 7.157668 5.454478 6.714494 4.048695 2.101158 26 C 4.723067 8.749517 12.494539 6.593781 7.748096 27 C 4.999945 8.098475 11.140238 4.952897 6.723946 28 C 6.100916 10.027601 13.602959 7.517186 8.763862 29 C 6.319806 9.462983 12.364884 6.121755 7.869261 30 C 6.794746 10.355759 13.551153 7.320433 8.824531 31 C 8.222123 11.748188 14.813853 8.545981 10.059247 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336374 3.898431 7.469126 2.614736 2.077559 34 H 3.494529 2.318496 6.360159 3.368797 2.063774 35 H 4.399916 4.957090 6.961674 2.559201 5.236028 36 H 4.789106 3.900666 5.475132 3.133800 5.219712 37 H 3.803868 4.596723 7.096056 3.870724 5.975626 38 H 5.272795 4.631058 6.426116 0.978401 2.457004 39 H 6.527058 4.507281 4.507533 2.343996 3.879216 40 H 6.968390 2.577447 2.617571 5.860239 5.266692 41 H 8.409079 5.207398 2.604806 4.775309 5.486932 42 H 5.952676 3.520412 6.183573 4.903522 2.135513 43 H 2.455643 6.854535 11.166305 6.236312 6.769750 44 H 8.089627 6.457824 7.224913 4.645730 3.142791 45 H 4.451919 8.718773 12.727447 7.086793 7.985137 46 H 4.934443 7.488869 10.225099 4.035555 6.088725 47 H 6.797085 10.879846 14.592166 8.552161 9.659468 48 H 7.142885 9.942795 12.487413 6.276705 8.180104 6 7 8 9 10 6 N 0.000000 7 N 5.101411 0.000000 8 N 6.975160 2.262437 0.000000 9 N 7.636478 10.689653 12.667317 0.000000 10 C 3.249813 3.008337 4.536139 10.423486 0.000000 11 C 2.506966 4.489781 5.987189 10.085063 1.572228 12 C 3.594127 2.448692 3.626180 10.459703 1.555469 13 C 4.698942 3.474844 4.471564 11.875838 1.542525 14 C 3.052686 5.432882 7.086078 10.151967 2.572105 15 C 1.300024 4.923100 6.533937 8.898619 2.579059 16 C 5.544695 4.371016 4.767813 12.973245 2.584759 17 C 5.536491 3.757051 4.790444 12.280740 2.561117 18 C 1.385127 6.021787 7.786337 6.883041 4.476115 19 C 6.879826 5.300511 5.331864 14.276562 3.879301 20 C 6.874026 4.792001 5.348435 13.640028 3.858987 21 C 6.070820 2.209495 1.328079 12.276202 3.633226 22 C 2.321378 6.534348 8.006430 7.792664 4.860390 23 C 7.429764 5.449902 5.579777 14.555922 4.346145 24 C 2.464457 6.721123 8.614944 5.408937 5.583244 25 C 6.411359 1.326979 1.359068 11.711090 4.165222 26 C 3.758707 7.884769 9.662292 4.843260 6.870359 27 C 2.843818 6.537568 8.613954 4.844121 5.650007 28 C 4.896262 8.738791 10.580826 3.518766 7.971278 29 C 4.232070 7.540078 9.628955 3.519030 6.942479 30 C 5.092867 8.590632 10.571790 2.595952 8.009758 31 C 6.490320 9.718452 11.702560 1.164495 9.328628 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967036 2.749255 4.169527 9.485276 2.168114 34 H 4.085670 3.319476 3.931719 11.152610 2.198920 35 H 2.834874 5.341142 7.232007 9.378999 2.853477 36 H 4.090500 5.570124 7.054977 11.121992 2.787635 37 H 3.281477 6.433138 8.042092 10.193220 3.518983 38 H 3.805248 1.944295 4.082360 9.748368 1.947732 39 H 5.318960 3.593274 5.007719 11.589313 2.725903 40 H 7.606485 6.136586 5.891273 15.110666 4.740153 41 H 7.619199 5.362926 5.929015 14.056159 4.728902 42 H 6.426112 3.239005 2.155242 12.889697 4.038684 43 H 3.364640 7.402644 8.758736 7.761489 5.882701 44 H 7.113793 2.106051 2.154526 11.861014 5.001761 45 H 4.121760 8.287760 9.905732 5.643000 7.159162 46 H 2.464438 5.817366 7.979158 5.660436 4.876841 47 H 5.861648 9.677206 11.439003 3.502133 8.946639 48 H 4.859223 7.683862 9.835060 3.502681 7.269078 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305153 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934208 4.642362 6.243930 4.770242 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962682 5.601890 7.088243 5.365009 3.598153 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197926 6.732897 8.383755 6.649181 4.749563 27 C 5.245094 5.861710 7.107531 5.410644 4.137964 28 C 7.392084 7.861343 9.489641 7.728656 5.999408 29 C 6.610348 7.126591 8.378433 6.688037 5.526366 30 C 7.576724 8.040716 9.494713 7.752534 6.331652 31 C 8.953671 9.362894 10.795451 9.062186 7.744724 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835003 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764451 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752814 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975278 6.451727 5.662777 43 H 4.967902 5.528030 7.248561 5.805892 3.511757 44 H 6.536385 4.482763 5.100556 7.351486 7.021542 45 H 6.385594 6.903012 8.649310 6.958177 4.881150 46 H 4.593937 5.275038 6.268602 4.647238 3.731636 47 H 8.330758 8.757137 10.470455 8.704790 6.895202 48 H 7.070954 7.560230 8.627254 7.013184 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680808 6.871038 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832086 4.349219 6.861370 4.598543 5.043230 22 C 6.704290 7.352475 1.374921 8.056575 8.617558 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851922 1.474285 9.310773 9.222856 25 C 4.978082 4.408598 7.281944 5.662863 5.153998 26 C 9.169214 9.211002 2.517349 10.538360 10.579013 27 C 8.161761 7.638595 2.491415 9.467901 9.013025 28 C 10.367346 10.208163 3.789828 11.729583 11.589778 29 C 9.484281 8.808641 3.773571 10.773991 10.173622 30 C 10.516530 10.035370 4.287112 11.844539 11.413361 31 C 11.863866 11.254845 5.718554 13.177853 12.623719 32 H 2.750841 3.875605 4.322191 3.984620 4.844364 33 H 4.150747 4.513163 3.658511 5.485825 5.770672 34 H 2.899337 4.129724 4.835016 4.175127 5.123617 35 H 4.565860 3.870085 4.130811 5.586937 5.018536 36 H 3.364177 3.039685 5.372626 4.150023 3.879145 37 H 4.544973 4.663375 4.312740 5.510037 5.607844 38 H 4.046091 2.921240 4.972919 5.106102 4.246198 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757399 4.831628 7.138663 4.449614 5.403055 43 H 7.626237 8.394172 2.219620 8.966837 9.645513 44 H 5.868386 4.968201 7.983514 6.453459 5.624221 45 H 9.290505 9.600086 2.749770 10.661765 10.942166 46 H 7.405750 6.685434 2.681141 8.667008 8.047823 47 H 11.295316 11.235292 4.663571 12.666258 12.615738 48 H 9.823676 8.890943 4.640233 11.059386 10.223413 21 22 23 24 25 21 C 0.000000 22 C 6.943369 0.000000 23 C 5.129815 8.900037 0.000000 24 C 7.838373 2.544365 9.852566 0.000000 25 C 2.099206 7.726595 5.714576 7.954459 0.000000 26 C 8.875897 3.033851 11.155512 1.407329 9.062977 27 C 8.001465 3.787502 9.818316 1.406721 7.761870 28 C 9.906617 4.420288 12.263358 2.432160 9.877538 29 C 9.128407 4.971504 11.055345 2.432748 8.693697 30 C 10.027871 5.233396 12.225447 2.812986 9.715204 31 C 11.249183 6.641119 13.498511 4.244442 10.784255 32 H 4.989922 4.226914 4.861253 5.705583 6.084156 33 H 3.204467 3.880109 6.150094 4.678784 3.884432 34 H 2.655005 4.679438 5.113998 6.091720 4.152822 35 H 6.455661 4.891447 5.748316 4.940954 6.582764 36 H 6.208041 5.794533 4.341354 6.430628 6.653091 37 H 7.054627 4.629042 5.957214 5.383755 7.647087 38 H 3.702218 5.725630 5.152438 5.656195 3.169585 39 H 4.720126 7.344013 3.376327 7.484935 4.333932 40 H 5.113190 8.550848 2.165306 10.020338 6.412798 41 H 5.821034 9.491560 2.147126 9.899208 5.615809 42 H 1.080712 7.014853 5.213965 8.232232 3.158063 43 H 7.691054 1.079840 9.873244 2.951859 8.542313 44 H 3.144080 8.542254 6.316879 8.513578 1.081195 45 H 9.028668 2.735589 11.396864 2.167922 9.442856 46 H 7.408482 4.055295 8.919125 2.150477 7.064839 47 H 10.753066 5.077759 13.250758 3.414148 10.783540 48 H 9.452614 5.912828 11.209081 3.415005 8.791598 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831099 6.161172 8.101650 7.543427 8.420628 33 H 5.753314 4.996780 6.856503 6.233098 7.070541 34 H 7.117426 6.553380 8.336137 7.858666 8.671325 35 H 6.285773 4.731261 7.230831 5.922814 7.081803 36 H 7.731130 6.403061 8.795981 7.649439 8.767242 37 H 6.553421 5.577488 7.656691 6.836327 7.786891 38 H 6.978529 5.313302 7.832427 6.386366 7.580608 39 H 8.873538 7.092522 9.763109 8.170089 9.456375 40 H 11.188948 10.286291 12.429126 11.619924 12.634282 41 H 11.280939 9.559443 12.219577 10.643060 11.935791 42 H 9.202367 8.555769 10.313693 9.739271 10.565367 43 H 2.923087 4.331299 4.262423 5.333457 5.311665 44 H 9.618942 8.171272 10.320149 8.979764 10.031985 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388723 3.254060 0.000000 34 H 10.032401 2.624854 1.777951 0.000000 35 H 8.326774 3.063759 4.292658 4.775906 0.000000 36 H 10.050956 2.499847 4.737042 4.549335 1.775347 37 H 9.100844 2.477794 4.869346 4.902252 1.773623 38 H 8.747153 4.050809 2.622790 3.475663 3.514580 39 H 10.606985 4.337896 4.556500 4.591382 3.577391 40 H 13.994436 4.506912 6.160133 4.655472 6.452712 41 H 13.083778 5.824427 6.625307 6.122561 5.582431 42 H 11.833128 4.954414 3.585635 2.555268 6.887908 43 H 6.648873 5.159640 4.729051 5.470212 5.943581 44 H 11.002500 7.017002 4.781248 5.205418 7.182528 45 H 4.589097 6.864612 5.938878 7.127491 6.753869 46 H 4.603560 5.596198 4.531847 6.061032 3.866167 47 H 2.682171 8.978488 7.733106 9.167143 8.252480 48 H 2.681943 8.070504 6.732509 8.385738 6.132657 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432438 0.000000 40 H 4.946759 6.149014 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793015 2.499070 4.304686 42 H 6.468372 7.230144 4.530893 5.380099 4.748428 43 H 6.824784 5.582174 6.726577 8.406961 9.393176 44 H 7.344267 8.397225 3.696191 4.729218 7.238660 45 H 8.043457 6.772497 7.496379 9.374136 11.223440 46 H 5.569872 4.956137 4.421389 6.082970 9.538068 47 H 9.782965 8.574653 8.855578 10.817082 13.327620 48 H 7.892259 7.242752 6.478020 8.146370 11.963455 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538372 7.691173 0.000000 44 H 5.900955 4.174075 9.359434 0.000000 45 H 11.715372 9.233114 2.257563 10.080899 0.000000 46 H 8.547053 8.025321 4.805817 7.450957 4.302911 47 H 13.267578 11.113006 4.708479 11.232032 2.452894 48 H 10.589208 10.151969 6.355267 8.959848 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2273934516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000716 -0.000003391 -0.000002320 2 9 0.000000398 -0.000002819 -0.000000993 3 9 -0.000000008 0.000000845 -0.000000202 4 8 -0.000000203 0.000001566 0.000000560 5 7 -0.000000142 -0.000001391 0.000003083 6 7 0.000000377 -0.000000146 -0.000001481 7 7 -0.000000419 0.000000187 0.000004259 8 7 -0.000000441 -0.000001356 0.000005605 9 7 -0.000000373 0.000003482 -0.000000020 10 6 0.000000099 0.000000055 0.000000146 11 6 0.000000197 -0.000000539 -0.000001868 12 6 -0.000000014 -0.000001434 0.000001406 13 6 0.000000009 0.000000095 0.000000212 14 6 0.000000218 0.000001037 -0.000003179 15 6 0.000000291 -0.000000992 -0.000001763 16 6 0.000000029 -0.000001343 -0.000000133 17 6 -0.000000308 0.000001873 0.000000169 18 6 0.000000318 -0.000001064 -0.000001533 19 6 0.000000302 -0.000001002 -0.000000584 20 6 -0.000000478 0.000002029 0.000000272 21 6 -0.000000052 -0.000002317 0.000004152 22 6 0.000000602 -0.000002704 -0.000002204 23 6 -0.000000088 0.000000572 -0.000000012 24 6 0.000000136 -0.000000116 -0.000001280 25 6 -0.000000817 0.000000037 0.000005794 26 6 0.000000203 -0.000000948 -0.000001540 27 6 -0.000000147 0.000001693 -0.000000704 28 6 0.000000117 -0.000000065 -0.000001130 29 6 -0.000000281 0.000002631 -0.000000377 30 6 -0.000000093 0.000001789 -0.000000693 31 6 -0.000000435 0.000002674 -0.000000231 32 1 0.000000461 -0.000001623 -0.000002278 33 1 0.000000033 -0.000001660 0.000001558 34 1 0.000000231 -0.000002887 0.000000986 35 1 0.000000029 0.000002257 -0.000002691 36 1 0.000000156 0.000001513 -0.000003183 37 1 0.000000400 0.000000720 -0.000004458 38 1 -0.000000427 0.000001601 0.000001938 39 1 -0.000000362 0.000002959 0.000000673 40 1 0.000000400 -0.000002166 -0.000000871 41 1 -0.000000485 0.000003353 0.000000569 42 1 -0.000000039 -0.000003611 0.000003908 43 1 0.000000722 -0.000003780 -0.000002372 44 1 -0.000000867 0.000001042 0.000006649 45 1 0.000000495 -0.000002338 -0.000001927 46 1 -0.000000213 0.000002375 -0.000000588 47 1 0.000000259 -0.000000711 -0.000001325 48 1 -0.000000505 0.000004018 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000001814 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 0.000000049 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= 5.50D-11 DEPred=-2.08D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 8.51D-05 DXMaxT set to 9.35D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00237 0.00290 0.00340 0.00515 Eigenvalues --- 0.00712 0.00961 0.01386 0.01419 0.01468 Eigenvalues --- 0.01725 0.01741 0.01864 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02250 0.02398 Eigenvalues --- 0.02443 0.02521 0.02904 0.03751 0.03987 Eigenvalues --- 0.04799 0.04904 0.05295 0.05503 0.05553 Eigenvalues --- 0.05617 0.05705 0.05859 0.06168 0.06982 Eigenvalues --- 0.07942 0.08246 0.08292 0.09411 0.12679 Eigenvalues --- 0.14333 0.15316 0.15653 0.15957 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16019 0.16063 0.16130 0.16221 0.17094 Eigenvalues --- 0.17874 0.18977 0.19651 0.20135 0.21983 Eigenvalues --- 0.22407 0.22735 0.22968 0.23824 0.23967 Eigenvalues --- 0.24126 0.24293 0.24810 0.24963 0.24995 Eigenvalues --- 0.25092 0.25541 0.25760 0.25914 0.26386 Eigenvalues --- 0.26589 0.27446 0.28467 0.28758 0.30444 Eigenvalues --- 0.31287 0.31728 0.33125 0.34250 0.34427 Eigenvalues --- 0.34537 0.34673 0.34692 0.34825 0.35076 Eigenvalues --- 0.35336 0.35436 0.35465 0.35533 0.35538 Eigenvalues --- 0.35632 0.35655 0.35728 0.35924 0.36110 Eigenvalues --- 0.36268 0.40626 0.40944 0.41161 0.41221 Eigenvalues --- 0.41948 0.42503 0.43983 0.44230 0.45074 Eigenvalues --- 0.45676 0.46126 0.46314 0.46844 0.47096 Eigenvalues --- 0.47212 0.48040 0.48442 0.49251 0.50431 Eigenvalues --- 0.51224 0.53077 0.53655 0.54613 0.59212 Eigenvalues --- 0.63124 0.64115 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.55586953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16202 0.83798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54550 0.00000 0.00000 -0.00000 0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.235768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779747 2.571909 2 9 0 -3.577713 -1.139383 1.743040 3 9 0 -7.049497 -1.127882 -1.420579 4 8 0 -0.882476 0.274270 -1.279841 5 7 0 -2.122204 2.064590 0.712268 6 7 0 1.551519 -1.020709 0.240339 7 7 0 -1.799308 2.770925 -0.407616 8 7 0 -3.447533 3.818513 0.734546 9 7 0 8.667953 0.997577 -1.656682 10 6 0 -1.573668 -0.217522 -0.146145 11 6 0 -0.893197 -1.575571 0.259517 12 6 0 -1.443140 0.809666 1.014602 13 6 0 -3.058502 -0.466902 -0.481501 14 6 0 -0.817703 -2.546632 -0.933220 15 6 0 0.479843 -1.401612 0.870008 16 6 0 -3.987539 -0.910941 0.464905 17 6 0 -3.547699 -0.259330 -1.777333 18 6 0 2.666004 -0.992335 1.062345 19 6 0 -5.327031 -1.140652 0.184130 20 6 0 -4.884641 -0.475740 -2.111485 21 6 0 -3.105098 2.705764 1.373546 22 6 0 2.426250 -1.373274 2.361503 23 6 0 -5.752017 -0.912998 -1.119123 24 6 0 3.961065 -0.571656 0.497223 25 6 0 -2.625353 3.807707 -0.347567 26 6 0 5.140626 -0.577244 1.264802 27 6 0 4.032774 -0.150810 -0.843154 28 6 0 6.350598 -0.175309 0.717326 29 6 0 5.238009 0.253094 -1.402109 30 6 0 6.408469 0.244195 -0.624155 31 6 0 7.654379 0.659497 -1.193629 32 1 0 -1.532750 -2.017332 1.027970 33 1 0 -0.384686 1.023916 1.175170 34 1 0 -1.874321 0.421560 1.936265 35 1 0 -0.168713 -2.145014 -1.712416 36 1 0 -1.810740 -2.717936 -1.355538 37 1 0 -0.414580 -3.508318 -0.604855 38 1 0 -1.072686 1.231634 -1.347238 39 1 0 -2.850944 0.074027 -2.536566 40 1 0 -6.007273 -1.483055 0.954142 41 1 0 -5.250569 -0.311548 -3.118363 42 1 0 -3.526912 2.336709 2.297564 43 1 0 3.115757 -1.435871 3.190186 44 1 0 -2.626837 4.576637 -1.107650 45 1 0 5.120023 -0.900831 2.299539 46 1 0 3.128151 -0.144198 -1.438775 47 1 0 7.251960 -0.185184 1.320056 48 1 0 5.279315 0.576070 -2.436580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798821 4.697010 0.000000 4 O 4.665471 4.289583 6.325976 0.000000 5 N 5.154485 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346140 8.760572 3.148373 4.820585 7 N 6.013146 4.804014 6.617497 2.799044 1.362831 8 N 7.242610 5.061101 6.487336 4.816527 2.198463 9 N 9.384205 12.887243 15.862268 9.585191 11.098555 10 C 3.910773 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742026 2.980909 6.412132 2.421872 1.458550 13 C 5.065587 2.381259 4.152928 2.433468 2.951303 14 C 3.921295 4.093942 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337060 16 C 5.270069 1.361533 3.602457 3.753702 3.520575 17 C 6.310335 3.628832 3.625500 2.763265 3.691985 18 C 2.552555 6.282433 10.028671 4.436422 5.691598 19 C 6.573691 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155895 4.696585 21 C 6.043807 3.891663 6.169462 4.229973 1.347023 22 C 1.723888 6.040262 10.205594 5.188590 5.935261 23 C 7.538998 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190166 5.228139 6.633416 25 C 7.157673 5.454478 6.714495 4.048696 2.101158 26 C 4.723067 8.749523 12.494542 6.593789 7.748115 27 C 4.999945 8.098467 11.140234 4.952885 6.723919 28 C 6.100915 10.027606 13.602962 7.517191 8.763878 29 C 6.319805 9.462976 12.364880 6.121744 7.869235 30 C 6.794745 10.355758 13.551152 7.320431 8.824525 31 C 8.222123 11.748186 14.813852 8.545978 10.059240 32 H 2.777827 2.337518 6.100902 3.316668 4.136328 33 H 3.336379 3.898430 7.469126 2.614736 2.077559 34 H 3.494533 2.318496 6.360159 3.368797 2.063774 35 H 4.399914 4.957090 6.961675 2.559201 5.236028 36 H 4.789105 3.900667 5.475132 3.133799 5.219712 37 H 3.803864 4.596724 7.096056 3.870724 5.975626 38 H 5.272798 4.631058 6.426116 0.978401 2.457004 39 H 6.527059 4.507281 4.507533 2.343996 3.879217 40 H 6.968392 2.577447 2.617571 5.860239 5.266692 41 H 8.409080 5.207398 2.604806 4.775309 5.486932 42 H 5.952681 3.520412 6.183574 4.903522 2.135513 43 H 2.455643 6.854537 11.166306 6.236313 6.769753 44 H 8.089631 6.457824 7.224914 4.645730 3.142791 45 H 4.451919 8.718784 12.727452 7.086806 7.985174 46 H 4.934442 7.488855 10.225091 4.035531 6.088675 47 H 6.797085 10.879854 14.592170 8.552170 9.659495 48 H 7.142885 9.942783 12.487406 6.276687 8.180063 6 7 8 9 10 6 N 0.000000 7 N 5.101410 0.000000 8 N 6.975159 2.262437 0.000000 9 N 7.636478 10.689644 12.667306 0.000000 10 C 3.249812 3.008337 4.536139 10.423483 0.000000 11 C 2.506966 4.489781 5.987189 10.085063 1.572228 12 C 3.594126 2.448692 3.626180 10.459697 1.555469 13 C 4.698941 3.474845 4.471565 11.875836 1.542525 14 C 3.052686 5.432882 7.086079 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544695 4.371016 4.767814 12.973243 2.584760 17 C 5.536490 3.757052 4.790446 12.280737 2.561117 18 C 1.385126 6.021788 7.786338 6.883041 4.476115 19 C 6.879825 5.300511 5.331865 14.276560 3.879301 20 C 6.874026 4.792002 5.348437 13.640026 3.858987 21 C 6.070819 2.209495 1.328079 12.276192 3.633226 22 C 2.321378 6.534351 8.006433 7.792664 4.860392 23 C 7.429764 5.449903 5.579779 14.555920 4.346145 24 C 2.464457 6.721122 8.614942 5.408937 5.583243 25 C 6.411358 1.326979 1.359067 11.711079 4.165223 26 C 3.758706 7.884790 9.662315 4.843260 6.870366 27 C 2.843818 6.537538 8.613922 4.844121 5.649997 28 C 4.896261 8.738807 10.580845 3.518766 7.971283 29 C 4.232070 7.540048 9.628923 3.519030 6.942470 30 C 5.092866 8.590626 10.571783 2.595952 8.009756 31 C 6.490320 9.718444 11.702551 1.164495 9.328625 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967035 2.749255 4.169527 9.485270 2.168114 34 H 4.085669 3.319476 3.931719 11.152605 2.198919 35 H 2.834874 5.341142 7.232008 9.379000 2.853477 36 H 4.090500 5.570124 7.054978 11.121993 2.787635 37 H 3.281478 6.433138 8.042093 10.193225 3.518983 38 H 3.805247 1.944295 4.082360 9.748363 1.947732 39 H 5.318960 3.593275 5.007720 11.589311 2.725903 40 H 7.606485 6.136586 5.891274 15.110664 4.740153 41 H 7.619199 5.362927 5.929017 14.056157 4.728902 42 H 6.426111 3.239005 2.155242 12.889688 4.038684 43 H 3.364640 7.402647 8.758739 7.761488 5.882703 44 H 7.113791 2.106051 2.154526 11.861003 5.001761 45 H 4.121758 8.287799 9.905777 5.643000 7.159175 46 H 2.464440 5.817310 7.979100 5.660436 4.876821 47 H 5.861647 9.677235 11.439036 3.502133 8.946648 48 H 4.859224 7.683814 9.835007 3.502681 7.269062 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952269 4.305152 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675483 6.175840 5.475024 22 C 3.934209 4.642365 6.243932 4.770241 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601889 7.088243 5.365009 3.598152 25 C 5.687583 3.498769 4.298585 6.632361 6.185608 26 C 6.197925 6.732912 8.383761 6.649171 4.749563 27 C 5.245094 5.861689 7.107523 5.410656 4.137964 28 C 7.392083 7.861355 9.489645 7.728649 5.999408 29 C 6.610349 7.126572 8.378425 6.688048 5.526366 30 C 7.576724 8.040711 9.494711 7.752535 6.331651 31 C 8.953671 9.362889 10.795449 9.062188 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752814 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137707 2.884434 3.975279 6.451728 5.662778 43 H 4.967902 5.528033 7.248562 5.805891 3.511758 44 H 6.536385 4.482763 5.100557 7.351486 7.021543 45 H 6.385591 6.903041 8.649320 6.958159 4.881148 46 H 4.593938 5.275000 6.268587 4.647262 3.731636 47 H 8.330756 8.757156 10.470462 8.704777 6.895202 48 H 7.070955 7.560200 8.627242 7.013201 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832087 4.349220 6.861370 4.598544 5.043231 22 C 6.704291 7.352476 1.374921 8.056576 8.617559 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851922 1.474285 9.310773 9.222856 25 C 4.978083 4.408599 7.281945 5.662863 5.153999 26 C 9.169219 9.211007 2.517348 10.538364 10.579017 27 C 8.161754 7.638588 2.491415 9.467895 9.013020 28 C 10.367349 10.208166 3.789828 11.729586 11.589781 29 C 9.484274 8.808634 3.773571 10.773985 10.173616 30 C 10.516528 10.035369 4.287112 11.844538 11.413360 31 C 11.863864 11.254843 5.718553 13.177851 12.623718 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150747 4.513163 3.658512 5.485825 5.770673 34 H 2.899336 4.129723 4.835017 4.175127 5.123617 35 H 4.565861 3.870085 4.130809 5.586938 5.018536 36 H 3.364178 3.039684 5.372625 4.150024 3.879145 37 H 4.544974 4.663375 4.312740 5.510038 5.607843 38 H 4.046091 2.921240 4.972920 5.106102 4.246198 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757400 4.831629 7.138664 4.449615 5.403056 43 H 7.626239 8.394173 2.219620 8.966838 9.645514 44 H 5.868386 4.968203 7.983515 6.453459 5.624223 45 H 9.290514 9.600094 2.749769 10.661772 10.942172 46 H 7.405737 6.685421 2.681141 8.666997 8.047813 47 H 11.295323 11.235299 4.663571 12.666264 12.615743 48 H 9.823665 8.890932 4.640233 11.059377 10.223404 21 22 23 24 25 21 C 0.000000 22 C 6.943372 0.000000 23 C 5.129817 8.900038 0.000000 24 C 7.838372 2.544364 9.852566 0.000000 25 C 2.099206 7.726599 5.714577 7.954458 0.000000 26 C 8.875919 3.033852 11.155515 1.407329 9.063000 27 C 8.001436 3.787501 9.818311 1.406721 7.761837 28 C 9.906633 4.420288 12.263361 2.432160 9.877556 29 C 9.128378 4.971503 11.055340 2.432748 8.693665 30 C 10.027865 5.233395 12.225445 2.812985 9.715197 31 C 11.249175 6.641119 13.498510 4.244442 10.784245 32 H 4.989923 4.226914 4.861253 5.705583 6.084157 33 H 3.204466 3.880112 6.150094 4.678783 3.884432 34 H 2.655005 4.679441 5.113998 6.091720 4.152822 35 H 6.455661 4.891445 5.748317 4.940953 6.582764 36 H 6.208042 5.794532 4.341355 6.430628 6.653091 37 H 7.054628 4.629039 5.957214 5.383755 7.647087 38 H 3.702218 5.725632 5.152439 5.656195 3.169585 39 H 4.720127 7.344014 3.376327 7.484935 4.333933 40 H 5.113191 8.550849 2.165306 10.020338 6.412799 41 H 5.821036 9.491561 2.147126 9.899207 5.615811 42 H 1.080712 7.014856 5.213967 8.232230 3.158063 43 H 7.691057 1.079840 9.873245 2.951858 8.542316 44 H 3.144079 8.542258 6.316880 8.513577 1.081195 45 H 9.028709 2.735590 11.396871 2.167922 9.442900 46 H 7.408430 4.055294 8.919116 2.150477 7.064780 47 H 10.753096 5.077760 13.250763 3.414148 10.783573 48 H 9.452568 5.912827 11.209073 3.415005 8.791544 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101649 7.543428 8.420628 33 H 5.753332 4.996755 6.856516 6.233076 7.070537 34 H 7.117440 6.553361 8.336147 7.858649 8.671321 35 H 6.285762 4.731274 7.230822 5.922825 7.081804 36 H 7.731121 6.403072 8.795974 7.649449 8.767242 37 H 6.553406 5.577508 7.656679 6.836344 7.786894 38 H 6.978542 5.313283 7.832436 6.386347 7.580605 39 H 8.873542 7.092515 9.763112 8.170081 9.456374 40 H 11.188952 10.286286 12.429129 11.619918 12.634281 41 H 11.280942 9.559438 12.219580 10.643055 11.935790 42 H 9.202388 8.555741 10.313709 9.739244 10.565361 43 H 2.923088 4.331298 4.262423 5.333455 5.311664 44 H 9.618966 8.171238 10.320168 8.979729 10.031978 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388717 3.254060 0.000000 34 H 10.032396 2.624854 1.777951 0.000000 35 H 8.326775 3.063759 4.292658 4.775905 0.000000 36 H 10.050958 2.499848 4.737042 4.549335 1.775347 37 H 9.100848 2.477794 4.869346 4.902252 1.773623 38 H 8.747149 4.050809 2.622791 3.475662 3.514580 39 H 10.606982 4.337895 4.556501 4.591382 3.577391 40 H 13.994434 4.506912 6.160133 4.655471 6.452713 41 H 13.083777 5.824427 6.625307 6.122561 5.582431 42 H 11.833121 4.954415 3.585635 2.555268 6.887909 43 H 6.648872 5.159641 4.729054 5.470214 5.943579 44 H 11.002490 7.017003 4.781248 5.205417 7.182528 45 H 4.589097 6.864608 5.938912 7.127519 6.753851 46 H 4.603560 5.596201 4.531802 6.060999 3.866194 47 H 2.682171 8.978486 7.733128 9.167161 8.252466 48 H 2.681943 8.070506 6.732475 8.385712 6.132676 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743477 2.432438 0.000000 40 H 4.946760 6.149014 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793016 2.499071 4.304686 42 H 6.468373 7.230145 4.530894 5.380100 4.748428 43 H 6.824784 5.582173 6.726579 8.406962 9.393178 44 H 7.344267 8.397225 3.696192 4.729220 7.238660 45 H 8.043441 6.772468 7.496401 9.374144 11.223448 46 H 5.569893 4.956175 4.421349 6.082956 9.538059 47 H 9.782953 8.574633 8.855595 10.817088 13.327626 48 H 7.892275 7.242781 6.477990 8.146359 11.963447 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538373 7.691176 0.000000 44 H 5.900957 4.174074 9.359436 0.000000 45 H 11.715378 9.233155 2.257566 10.080944 0.000000 46 H 8.547045 8.025273 4.805815 7.450894 4.302911 47 H 13.267583 11.113035 4.708480 11.232067 2.452895 48 H 10.589200 10.151926 6.355265 8.959790 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2274255876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3516 3280. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000694 -0.000003327 -0.000002305 2 9 0.000000443 -0.000002859 -0.000000828 3 9 -0.000000077 0.000000827 -0.000000207 4 8 -0.000000237 0.000001579 0.000000623 5 7 -0.000000194 -0.000001298 0.000003202 6 7 0.000000224 -0.000000121 -0.000001480 7 7 -0.000000464 0.000000260 0.000004124 8 7 -0.000000473 -0.000001474 0.000005766 9 7 -0.000000403 0.000003471 -0.000000012 10 6 -0.000000013 -0.000000024 0.000000099 11 6 0.000000246 -0.000000536 -0.000001837 12 6 0.000000037 -0.000001580 0.000001422 13 6 -0.000000010 0.000000147 0.000000087 14 6 0.000000205 0.000001099 -0.000003134 15 6 0.000000350 -0.000001063 -0.000001853 16 6 0.000000195 -0.000001234 -0.000000385 17 6 -0.000000296 0.000001829 0.000000319 18 6 0.000000320 -0.000001028 -0.000001615 19 6 0.000000178 -0.000001048 -0.000000537 20 6 -0.000000316 0.000002064 0.000000297 21 6 -0.000000173 -0.000002290 0.000004202 22 6 0.000000571 -0.000002791 -0.000002136 23 6 -0.000000049 0.000000607 -0.000000086 24 6 0.000000139 -0.000000094 -0.000001292 25 6 -0.000000651 0.000000019 0.000005653 26 6 0.000000273 -0.000000936 -0.000001508 27 6 -0.000000134 0.000001692 -0.000000727 28 6 0.000000137 -0.000000023 -0.000001188 29 6 -0.000000244 0.000002622 -0.000000398 30 6 -0.000000123 0.000001769 -0.000000643 31 6 -0.000000404 0.000002682 -0.000000231 32 1 0.000000460 -0.000001619 -0.000002289 33 1 0.000000039 -0.000001645 0.000001551 34 1 0.000000241 -0.000002873 0.000001003 35 1 0.000000022 0.000002234 -0.000002696 36 1 0.000000167 0.000001514 -0.000003184 37 1 0.000000407 0.000000720 -0.000004466 38 1 -0.000000418 0.000001610 0.000001932 39 1 -0.000000431 0.000002938 0.000000694 40 1 0.000000380 -0.000002176 -0.000000845 41 1 -0.000000487 0.000003349 0.000000585 42 1 0.000000014 -0.000003596 0.000003831 43 1 0.000000726 -0.000003796 -0.000002324 44 1 -0.000000875 0.000001060 0.000006650 45 1 0.000000503 -0.000002316 -0.000001926 46 1 -0.000000229 0.000002355 -0.000000593 47 1 0.000000235 -0.000000698 -0.000001328 48 1 -0.000000505 0.000003996 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006650 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -2.82D-11 DEPred=-1.24D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 7.18D-05 DXMaxT set to 9.35D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00238 0.00316 0.00337 0.00522 Eigenvalues --- 0.00712 0.00961 0.01393 0.01410 0.01468 Eigenvalues --- 0.01718 0.01741 0.01865 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02251 0.02401 Eigenvalues --- 0.02444 0.02528 0.02903 0.03751 0.04078 Eigenvalues --- 0.04804 0.04927 0.05298 0.05506 0.05588 Eigenvalues --- 0.05617 0.05723 0.05861 0.06190 0.07001 Eigenvalues --- 0.07934 0.08252 0.08307 0.09414 0.12723 Eigenvalues --- 0.14404 0.15291 0.15747 0.15955 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16020 0.16063 0.16135 0.16261 0.17096 Eigenvalues --- 0.17860 0.18968 0.19658 0.20239 0.21983 Eigenvalues --- 0.22416 0.22742 0.23041 0.23873 0.23988 Eigenvalues --- 0.24150 0.24298 0.24813 0.24968 0.24994 Eigenvalues --- 0.25090 0.25543 0.25762 0.25942 0.26411 Eigenvalues --- 0.26602 0.27484 0.28473 0.28797 0.30485 Eigenvalues --- 0.31311 0.31781 0.32970 0.34258 0.34426 Eigenvalues --- 0.34537 0.34666 0.34686 0.34833 0.35091 Eigenvalues --- 0.35357 0.35437 0.35469 0.35533 0.35543 Eigenvalues --- 0.35629 0.35653 0.35749 0.35925 0.36118 Eigenvalues --- 0.36246 0.40605 0.40998 0.41159 0.41299 Eigenvalues --- 0.41953 0.42534 0.43964 0.44202 0.45079 Eigenvalues --- 0.45691 0.46131 0.46295 0.46848 0.47094 Eigenvalues --- 0.47214 0.48044 0.48494 0.49234 0.50592 Eigenvalues --- 0.51224 0.53178 0.53671 0.54606 0.59179 Eigenvalues --- 0.63239 0.63989 1.25532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.52643093D-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: 0.86020 0.13980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 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-3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13923 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D102 0.00596 -0.00000 -0.00000 -0.00000 -0.00000 0.00596 D103 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D104 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D105 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D110 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D111 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D112 -0.00287 -0.00000 0.00000 -0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.874656D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779736 2.571911 2 9 0 -3.577713 -1.139389 1.743037 3 9 0 -7.049494 -1.127887 -1.420586 4 8 0 -0.882476 0.274277 -1.279837 5 7 0 -2.122211 2.064591 0.712273 6 7 0 1.551521 -1.020707 0.240339 7 7 0 -1.799313 2.770929 -0.407607 8 7 0 -3.447546 3.818509 0.734550 9 7 0 8.667959 0.997559 -1.656689 10 6 0 -1.573669 -0.217518 -0.146143 11 6 0 -0.893195 -1.575567 0.259517 12 6 0 -1.443145 0.809668 1.014606 13 6 0 -3.058501 -0.466900 -0.481501 14 6 0 -0.817700 -2.546626 -0.933220 15 6 0 0.479844 -1.401606 0.870009 16 6 0 -3.987538 -0.910945 0.464902 17 6 0 -3.547697 -0.259326 -1.777334 18 6 0 2.666006 -0.992331 1.062345 19 6 0 -5.327029 -1.140657 0.184126 20 6 0 -4.884639 -0.475738 -2.111487 21 6 0 -3.105109 2.705759 1.373549 22 6 0 2.426251 -1.373265 2.361504 23 6 0 -5.752015 -0.913001 -1.119128 24 6 0 3.961067 -0.571656 0.497222 25 6 0 -2.625362 3.807708 -0.347559 26 6 0 5.140628 -0.577239 1.264802 27 6 0 4.032778 -0.150820 -0.843158 28 6 0 6.350600 -0.175308 0.717326 29 6 0 5.238015 0.253080 -1.402115 30 6 0 6.408473 0.244186 -0.624159 31 6 0 7.654384 0.659482 -1.193635 32 1 0 -1.532748 -2.017329 1.027970 33 1 0 -0.384691 1.023920 1.175176 34 1 0 -1.874326 0.421559 1.936268 35 1 0 -0.168711 -2.145006 -1.712416 36 1 0 -1.810737 -2.717932 -1.355539 37 1 0 -0.414575 -3.508312 -0.604857 38 1 0 -1.072688 1.231641 -1.347232 39 1 0 -2.850943 0.074035 -2.536564 40 1 0 -6.007271 -1.483064 0.954135 41 1 0 -5.250566 -0.311544 -3.118365 42 1 0 -3.526926 2.336702 2.297565 43 1 0 3.115757 -1.435860 3.190188 44 1 0 -2.626846 4.576640 -1.107641 45 1 0 5.120022 -0.900818 2.299542 46 1 0 3.128157 -0.144212 -1.438781 47 1 0 7.251961 -0.185179 1.320057 48 1 0 5.279322 0.576048 -2.436588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665467 4.289583 6.325977 0.000000 5 N 5.154480 3.666939 6.246528 2.951385 0.000000 6 N 2.575301 5.346142 8.760572 3.148374 4.820591 7 N 6.013140 4.804015 6.617498 2.799044 1.362831 8 N 7.242605 5.061100 6.487331 4.816526 2.198463 9 N 9.384205 12.887248 15.862269 9.585195 11.098572 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742022 2.980909 6.412131 2.421872 1.458550 13 C 5.065586 2.381259 4.152928 2.433468 2.951302 14 C 3.921298 4.093939 6.409805 2.842857 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270068 1.361533 3.602457 3.753702 3.520575 17 C 6.310334 3.628832 3.625500 2.763266 3.691983 18 C 2.552555 6.282435 10.028672 4.436422 5.691603 19 C 6.573691 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696584 21 C 6.043803 3.891663 6.169457 4.229972 1.347023 22 C 1.723888 6.040263 10.205594 5.188587 5.935261 23 C 7.538998 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662087 11.190167 5.228140 6.633424 25 C 7.157667 5.454478 6.714494 4.048695 2.101158 26 C 4.723067 8.749525 12.494542 6.593788 7.748121 27 C 4.999945 8.098472 11.140235 4.952890 6.723935 28 C 6.100915 10.027609 13.602962 7.517192 8.763886 29 C 6.319805 9.462981 12.364881 6.121749 7.869252 30 C 6.794745 10.355762 13.551153 7.320434 8.824539 31 C 8.222123 11.748191 14.813853 8.545981 10.059256 32 H 2.777827 2.337516 6.100903 3.316668 4.136327 33 H 3.336372 3.898430 7.469126 2.614736 2.077559 34 H 3.494530 2.318495 6.360158 3.368797 2.063774 35 H 4.399916 4.957088 6.961672 2.559203 5.236028 36 H 4.789107 3.900663 5.475130 3.133802 5.219711 37 H 3.803869 4.596721 7.096054 3.870725 5.975626 38 H 5.272794 4.631058 6.426116 0.978401 2.457004 39 H 6.527058 4.507281 4.507533 2.343997 3.879215 40 H 6.968392 2.577447 2.617571 5.860240 5.266692 41 H 8.409081 5.207398 2.604806 4.775310 5.486931 42 H 5.952678 3.520410 6.183567 4.903521 2.135513 43 H 2.455643 6.854538 11.166307 6.236310 6.769751 44 H 8.089625 6.457825 7.224914 4.645730 3.142791 45 H 4.451919 8.718785 12.727452 7.086804 7.985175 46 H 4.934442 7.488860 10.225093 4.035538 6.088695 47 H 6.797085 10.879856 14.592170 8.552170 9.659502 48 H 7.142885 9.942789 12.487408 6.276694 8.180084 6 7 8 9 10 6 N 0.000000 7 N 5.101414 0.000000 8 N 6.975165 2.262437 0.000000 9 N 7.636478 10.689660 12.667330 0.000000 10 C 3.249815 3.008337 4.536138 10.423488 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594132 2.448692 3.626180 10.459710 1.555469 13 C 4.698943 3.474845 4.471562 11.875840 1.542525 14 C 3.052684 5.432884 7.086077 10.151964 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544696 4.371017 4.767812 12.973247 2.584759 17 C 5.536491 3.757052 4.790441 12.280740 2.561117 18 C 1.385126 6.021790 7.786344 6.883040 4.476117 19 C 6.879826 5.300512 5.331862 14.276563 3.879301 20 C 6.874026 4.792002 5.348432 13.640027 3.858987 21 C 6.070826 2.209495 1.328079 12.276214 3.633225 22 C 2.321377 6.534349 8.006434 7.792664 4.860391 23 C 7.429764 5.449904 5.579774 14.555922 4.346145 24 C 2.464456 6.721129 8.614953 5.408937 5.583246 25 C 6.411363 1.326979 1.359067 11.711100 4.165222 26 C 3.758706 7.884793 9.662323 4.843260 6.870367 27 C 2.843818 6.537554 8.613941 4.844121 5.650002 28 C 4.896261 8.738814 10.580857 3.518766 7.971286 29 C 4.232070 7.540066 9.628945 3.519030 6.942475 30 C 5.092866 8.590639 10.571802 2.595952 8.009760 31 C 6.490320 9.718459 11.702573 1.164495 9.328630 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967042 2.749255 4.169528 9.485285 2.168114 34 H 4.085675 3.319475 3.931719 11.152618 2.198919 35 H 2.834872 5.341143 7.232007 9.378995 2.853477 36 H 4.090499 5.570125 7.054975 11.121989 2.787635 37 H 3.281474 6.433139 8.042091 10.193216 3.518984 38 H 3.805250 1.944296 4.082359 9.748372 1.947732 39 H 5.318961 3.593274 5.007715 11.589313 2.725903 40 H 7.606486 6.136588 5.891272 15.110668 4.740153 41 H 7.619199 5.362927 5.929011 14.056158 4.728903 42 H 6.426118 3.239005 2.155242 12.889710 4.038682 43 H 3.364639 7.402643 8.758739 7.761488 5.882702 44 H 7.113796 2.106051 2.154526 11.861024 5.001761 45 H 4.121758 8.287798 9.905780 5.643000 7.159174 46 H 2.464440 5.817330 7.979122 5.660436 4.876828 47 H 5.861647 9.677240 11.439047 3.502133 8.946649 48 H 4.859224 7.683837 9.835034 3.502681 7.269069 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487159 5.952270 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642365 6.243932 4.770242 2.452317 23 C 5.093897 5.107521 2.803675 5.201034 6.559838 24 C 4.962681 5.601897 7.088244 5.365006 3.598152 25 C 5.687583 3.498769 4.298584 6.632361 6.185608 26 C 6.197925 6.732916 8.383762 6.649170 4.749562 27 C 5.245094 5.861702 7.107527 5.410650 4.137964 28 C 7.392083 7.861362 9.489647 7.728647 5.999407 29 C 6.610349 7.126585 8.378429 6.688042 5.526366 30 C 7.576724 8.040722 9.494714 7.752531 6.331651 31 C 8.953671 9.362901 10.795452 9.062183 7.744723 32 H 1.093024 2.828448 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261518 3.162745 35 H 2.176617 4.217930 3.561191 1.090703 2.764451 36 H 2.180662 4.265755 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809426 3.776309 39 H 3.791047 3.890227 2.135176 3.684108 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488173 41 H 5.656370 5.730185 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975275 6.451726 5.662779 43 H 4.967902 5.528032 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021542 45 H 6.385591 6.903041 8.649320 6.958160 4.881148 46 H 4.593938 5.275015 6.268592 4.647254 3.731636 47 H 8.330756 8.757162 10.470464 8.704776 6.895202 48 H 7.070955 7.560217 8.627247 7.013194 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832084 4.349215 6.861377 4.598541 5.043226 22 C 6.704292 7.352476 1.374921 8.056577 8.617559 23 C 2.371188 2.391557 8.696448 1.389572 1.388639 24 C 7.955909 7.851923 1.474285 9.310775 9.222856 25 C 4.978082 4.408596 7.281949 5.662863 5.153997 26 C 9.169221 9.211007 2.517348 10.538365 10.579017 27 C 8.161757 7.638590 2.491415 9.467897 9.013021 28 C 10.367352 10.208167 3.789828 11.729588 11.589781 29 C 9.484278 8.808637 3.773571 10.773988 10.173618 30 C 10.516531 10.035371 4.287112 11.844540 11.413361 31 C 11.863867 11.254845 5.718553 13.177854 12.623719 32 H 2.750841 3.875607 4.322191 3.984620 4.844365 33 H 4.150746 4.513163 3.658518 5.485825 5.770672 34 H 2.899336 4.129723 4.835022 4.175126 5.123616 35 H 4.565859 3.870085 4.130809 5.586934 5.018535 36 H 3.364174 3.039685 5.372624 4.150021 3.879145 37 H 4.544972 4.663376 4.312737 5.510035 5.607844 38 H 4.046092 2.921240 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831624 7.138671 4.449609 5.403050 43 H 7.626239 8.394173 2.219620 8.966839 9.645514 44 H 5.868387 4.968201 7.983518 6.453459 5.624221 45 H 9.290515 9.600093 2.749769 10.661773 10.942172 46 H 7.405741 6.685424 2.681141 8.667000 8.047815 47 H 11.295325 11.235299 4.663571 12.666265 12.615743 48 H 9.823670 8.890935 4.640233 11.059381 10.223407 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129812 8.900038 0.000000 24 C 7.838383 2.544364 9.852567 0.000000 25 C 2.099205 7.726598 5.714575 7.954467 0.000000 26 C 8.875927 3.033852 11.155516 1.407329 9.063006 27 C 8.001454 3.787501 9.818312 1.406721 7.761855 28 C 9.906645 4.420287 12.263362 2.432160 9.877566 29 C 9.128399 4.971503 11.055342 2.432748 8.693686 30 C 10.027883 5.233395 12.225447 2.812985 9.715214 31 C 11.249195 6.641119 13.498511 4.244442 10.784265 32 H 4.989921 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880111 6.150094 4.678793 3.884432 34 H 2.655005 4.679443 5.113997 6.091728 4.152822 35 H 6.455660 4.891446 5.748314 4.940951 6.582764 36 H 6.208039 5.794532 4.341353 6.430626 6.653091 37 H 7.054626 4.629040 5.957213 5.383751 7.647087 38 H 3.702217 5.725630 5.152439 5.656198 3.169584 39 H 4.720123 7.344013 3.376327 7.484935 4.333930 40 H 5.113188 8.550850 2.165306 10.020340 6.412799 41 H 5.821030 9.491561 2.147126 9.899208 5.615808 42 H 1.080712 7.014859 5.213960 8.232242 3.158063 43 H 7.691058 1.079840 9.873246 2.951858 8.542314 44 H 3.144079 8.542256 6.316880 8.513585 1.081195 45 H 9.028713 2.735590 11.396871 2.167922 9.442899 46 H 7.408451 4.055294 8.919118 2.150477 7.064801 47 H 10.753106 5.077760 13.250764 3.414148 10.783581 48 H 9.452592 5.912827 11.209075 3.415005 8.791570 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161173 8.101649 7.543427 8.420628 33 H 5.753337 4.996771 6.856524 6.233093 7.070550 34 H 7.117446 6.553374 8.336155 7.858663 8.671333 35 H 6.285762 4.731268 7.230821 5.922819 7.081800 36 H 7.731120 6.403067 8.795972 7.649443 8.767239 37 H 6.553403 5.577499 7.656675 6.836334 7.786886 38 H 6.978543 5.313292 7.832439 6.386357 7.580611 39 H 8.873542 7.092517 9.763112 8.170084 9.456375 40 H 11.188954 10.286288 12.429131 11.619921 12.634283 41 H 11.280942 9.559439 12.219580 10.643056 11.935790 42 H 9.202398 8.555760 10.313722 9.739265 10.565379 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618971 8.171256 10.320177 8.979751 10.031994 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388732 3.254058 0.000000 34 H 10.032409 2.624853 1.777951 0.000000 35 H 8.326771 3.063759 4.292660 4.775906 0.000000 36 H 10.050953 2.499847 4.737043 4.549333 1.775347 37 H 9.100839 2.477795 4.869346 4.902252 1.773623 38 H 8.747156 4.050809 2.622791 3.475663 3.514582 39 H 10.606984 4.337897 4.556500 4.591381 3.577392 40 H 13.994437 4.506912 6.160132 4.655470 6.452709 41 H 13.083777 5.824429 6.625307 6.122560 5.582430 42 H 11.833141 4.954412 3.585637 2.555268 6.887907 43 H 6.648872 5.159641 4.729052 5.470215 5.943580 44 H 11.002510 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864608 5.938913 7.127521 6.753852 46 H 4.603559 5.596200 4.531821 6.061013 3.866185 47 H 2.682171 8.978485 7.733135 9.167168 8.252466 48 H 2.681943 8.070506 6.732494 8.385727 6.132668 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842664 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946756 6.149011 6.084080 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468368 7.230143 4.530893 5.380095 4.748424 43 H 6.824785 5.582174 6.726576 8.406961 9.393179 44 H 7.344268 8.397225 3.696191 4.729217 7.238661 45 H 8.043441 6.772469 7.496399 9.374143 11.223449 46 H 5.569886 4.956162 4.421362 6.082959 9.538061 47 H 9.782952 8.574630 8.855596 10.817088 13.327627 48 H 7.892269 7.242769 6.478003 8.146362 11.963450 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538372 7.691179 0.000000 44 H 5.900954 4.174074 9.359433 0.000000 45 H 11.715377 9.233160 2.257565 10.080943 0.000000 46 H 8.547046 8.025293 4.805815 7.450916 4.302911 47 H 13.267582 11.113046 4.708479 11.232073 2.452895 48 H 10.589201 10.151951 6.355265 8.959818 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690339 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2272722581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3219 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3086 375. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000660 -0.000003345 -0.000002340 2 9 0.000000440 -0.000002885 -0.000000702 3 9 -0.000000162 0.000000810 -0.000000211 4 8 -0.000000275 0.000001488 0.000000645 5 7 -0.000000332 -0.000001225 0.000003360 6 7 0.000000071 -0.000000141 -0.000001422 7 7 -0.000000452 0.000000375 0.000003874 8 7 -0.000000426 -0.000001650 0.000005894 9 7 -0.000000577 0.000003427 0.000000075 10 6 -0.000000063 -0.000000122 0.000000115 11 6 0.000000237 -0.000000463 -0.000001809 12 6 0.000000112 -0.000001703 0.000001455 13 6 -0.000000088 0.000000208 -0.000000145 14 6 0.000000216 0.000001123 -0.000003136 15 6 0.000000432 -0.000001074 -0.000001931 16 6 0.000000329 -0.000001167 -0.000000549 17 6 -0.000000262 0.000001779 0.000000484 18 6 0.000000291 -0.000001023 -0.000001729 19 6 0.000000124 -0.000001077 -0.000000433 20 6 -0.000000174 0.000002085 0.000000316 21 6 -0.000000276 -0.000002230 0.000004329 22 6 0.000000572 -0.000002820 -0.000002046 23 6 -0.000000012 0.000000656 -0.000000202 24 6 0.000000192 -0.000000094 -0.000001284 25 6 -0.000000557 0.000000030 0.000005573 26 6 0.000000284 -0.000000952 -0.000001489 27 6 -0.000000177 0.000001706 -0.000000766 28 6 0.000000094 -0.000000109 -0.000000972 29 6 -0.000000438 0.000002628 -0.000000497 30 6 -0.000000288 0.000001720 -0.000000551 31 6 0.000000137 0.000002850 -0.000000489 32 1 0.000000482 -0.000001609 -0.000002315 33 1 0.000000031 -0.000001601 0.000001562 34 1 0.000000251 -0.000002852 0.000000985 35 1 0.000000013 0.000002222 -0.000002689 36 1 0.000000184 0.000001520 -0.000003174 37 1 0.000000404 0.000000732 -0.000004471 38 1 -0.000000417 0.000001636 0.000001949 39 1 -0.000000473 0.000002907 0.000000729 40 1 0.000000348 -0.000002183 -0.000000821 41 1 -0.000000502 0.000003340 0.000000590 42 1 0.000000067 -0.000003568 0.000003747 43 1 0.000000760 -0.000003792 -0.000002280 44 1 -0.000000874 0.000001061 0.000006640 45 1 0.000000520 -0.000002319 -0.000001943 46 1 -0.000000211 0.000002370 -0.000000578 47 1 0.000000273 -0.000000700 -0.000001333 48 1 -0.000000488 0.000004031 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000046 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 9.35D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00239 0.00310 0.00329 0.00521 Eigenvalues --- 0.00714 0.00961 0.01384 0.01415 0.01470 Eigenvalues --- 0.01723 0.01742 0.01866 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02129 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02252 0.02399 Eigenvalues --- 0.02444 0.02532 0.02907 0.03753 0.04016 Eigenvalues --- 0.04789 0.04902 0.05302 0.05503 0.05542 Eigenvalues --- 0.05616 0.05718 0.05883 0.06194 0.07011 Eigenvalues --- 0.07964 0.08244 0.08317 0.09413 0.12686 Eigenvalues --- 0.14243 0.15193 0.15637 0.15956 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16021 0.16059 0.16132 0.16252 0.17081 Eigenvalues --- 0.17865 0.18956 0.19588 0.20036 0.21976 Eigenvalues --- 0.22415 0.22732 0.22980 0.23856 0.23978 Eigenvalues --- 0.24142 0.24298 0.24792 0.24938 0.24994 Eigenvalues --- 0.25088 0.25531 0.25766 0.25954 0.26366 Eigenvalues --- 0.26579 0.27550 0.28454 0.28762 0.30405 Eigenvalues --- 0.31294 0.31718 0.33244 0.34254 0.34425 Eigenvalues --- 0.34537 0.34673 0.34695 0.34829 0.35084 Eigenvalues --- 0.35357 0.35436 0.35471 0.35534 0.35541 Eigenvalues --- 0.35627 0.35653 0.35764 0.35904 0.36112 Eigenvalues --- 0.36351 0.40574 0.40940 0.41156 0.41242 Eigenvalues --- 0.41957 0.42564 0.43938 0.44189 0.45128 Eigenvalues --- 0.45727 0.46115 0.46284 0.46855 0.47100 Eigenvalues --- 0.47183 0.48036 0.48552 0.49224 0.50513 Eigenvalues --- 0.51222 0.53209 0.53657 0.54630 0.59190 Eigenvalues --- 0.63091 0.64179 1.25467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.33795015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15232 0.84768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 -0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 -0.00000 0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 0.00000 1.79307 A9 1.87059 -0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 0.00000 -0.00000 1.91837 A19 1.89481 0.00000 -0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92870 0.00000 -0.00000 0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 -0.00000 0.00000 1.88947 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10639 -0.00000 -0.00000 0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 0.00000 2.13341 A43 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 A44 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 0.00000 -0.00000 0.00000 2.07734 A47 2.20736 -0.00000 -0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 -0.00000 0.00000 2.11151 A50 2.12531 0.00000 -0.00000 0.00000 0.00000 2.12531 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A55 2.14360 0.00000 0.00000 -0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 -0.00000 0.00000 2.21039 A57 1.92706 -0.00000 -0.00000 0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 0.00000 -0.00000 0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 -0.00000 0.00000 2.08419 A62 2.13033 -0.00000 -0.00000 0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 -0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 -0.00000 -0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 0.00000 -0.00000 0.00000 2.15707 A69 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 -0.00000 0.00000 0.00000 2.07090 A72 2.11159 0.00000 -0.00000 0.00000 -0.00000 2.11159 A73 2.07514 0.00000 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3.14014 D116 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.325361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779740 2.571910 2 9 0 -3.577713 -1.139386 1.743038 3 9 0 -7.049495 -1.127885 -1.420583 4 8 0 -0.882476 0.274274 -1.279839 5 7 0 -2.122209 2.064591 0.712270 6 7 0 1.551521 -1.020708 0.240339 7 7 0 -1.799312 2.770927 -0.407611 8 7 0 -3.447541 3.818510 0.734548 9 7 0 8.667956 0.997566 -1.656686 10 6 0 -1.573669 -0.217519 -0.146144 11 6 0 -0.893196 -1.575569 0.259517 12 6 0 -1.443143 0.809667 1.014604 13 6 0 -3.058501 -0.466901 -0.481501 14 6 0 -0.817701 -2.546628 -0.933220 15 6 0 0.479844 -1.401609 0.870009 16 6 0 -3.987538 -0.910943 0.464903 17 6 0 -3.547698 -0.259328 -1.777334 18 6 0 2.666005 -0.992332 1.062345 19 6 0 -5.327030 -1.140655 0.184128 20 6 0 -4.884640 -0.475739 -2.111486 21 6 0 -3.105105 2.705761 1.373547 22 6 0 2.426250 -1.373268 2.361504 23 6 0 -5.752016 -0.913000 -1.119126 24 6 0 3.961066 -0.571656 0.497222 25 6 0 -2.625359 3.807708 -0.347563 26 6 0 5.140628 -0.577243 1.264801 27 6 0 4.032776 -0.150814 -0.843156 28 6 0 6.350600 -0.175311 0.717325 29 6 0 5.238012 0.253088 -1.402112 30 6 0 6.408471 0.244190 -0.624157 31 6 0 7.654382 0.659488 -1.193632 32 1 0 -1.532749 -2.017330 1.027971 33 1 0 -0.384689 1.023918 1.175173 34 1 0 -1.874324 0.421559 1.936266 35 1 0 -0.168711 -2.145010 -1.712416 36 1 0 -1.810738 -2.717934 -1.355538 37 1 0 -0.414577 -3.508315 -0.604856 38 1 0 -1.072687 1.231638 -1.347235 39 1 0 -2.850944 0.074031 -2.536565 40 1 0 -6.007272 -1.483060 0.954138 41 1 0 -5.250567 -0.311546 -3.118364 42 1 0 -3.526920 2.336705 2.297564 43 1 0 3.115757 -1.435863 3.190188 44 1 0 -2.626843 4.576638 -1.107646 45 1 0 5.120023 -0.900827 2.299540 46 1 0 3.128154 -0.144203 -1.438777 47 1 0 7.251961 -0.185185 1.320056 48 1 0 5.279319 0.576061 -2.436584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665469 4.289583 6.325977 0.000000 5 N 5.154482 3.666939 6.246528 2.951385 0.000000 6 N 2.575301 5.346141 8.760572 3.148374 4.820588 7 N 6.013142 4.804014 6.617498 2.799044 1.362831 8 N 7.242606 5.061100 6.487333 4.816526 2.198463 9 N 9.384205 12.887246 15.862269 9.585193 11.098566 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742023 2.980908 6.412132 2.421872 1.458550 13 C 5.065586 2.381259 4.152928 2.433468 2.951302 14 C 3.921297 4.093941 6.409806 2.842856 5.066825 15 C 1.766445 4.158690 7.874813 3.047350 4.337061 16 C 5.270068 1.361533 3.602457 3.753702 3.520575 17 C 6.310335 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028672 4.436422 5.691601 19 C 6.573691 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696584 21 C 6.043804 3.891663 6.169459 4.229973 1.347023 22 C 1.723888 6.040263 10.205594 5.188588 5.935261 23 C 7.538998 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662086 11.190167 5.228140 6.633421 25 C 7.157669 5.454478 6.714494 4.048695 2.101158 26 C 4.723067 8.749524 12.494542 6.593789 7.748120 27 C 4.999945 8.098470 11.140234 4.952887 6.723927 28 C 6.100915 10.027608 13.602962 7.517192 8.763884 29 C 6.319805 9.462978 12.364881 6.121746 7.869244 30 C 6.794745 10.355760 13.551153 7.320433 8.824534 31 C 8.222123 11.748189 14.813853 8.545980 10.059250 32 H 2.777827 2.337517 6.100903 3.316668 4.136328 33 H 3.336375 3.898430 7.469126 2.614736 2.077559 34 H 3.494530 2.318495 6.360158 3.368797 2.063774 35 H 4.399916 4.957089 6.961673 2.559202 5.236028 36 H 4.789106 3.900665 5.475131 3.133801 5.219712 37 H 3.803867 4.596723 7.096055 3.870725 5.975626 38 H 5.272795 4.631058 6.426116 0.978401 2.457004 39 H 6.527058 4.507281 4.507533 2.343997 3.879216 40 H 6.968392 2.577447 2.617571 5.860240 5.266692 41 H 8.409080 5.207398 2.604806 4.775309 5.486931 42 H 5.952678 3.520410 6.183570 4.903521 2.135513 43 H 2.455643 6.854537 11.166307 6.236311 6.769751 44 H 8.089627 6.457824 7.224913 4.645730 3.142791 45 H 4.451919 8.718785 12.727453 7.086806 7.985177 46 H 4.934442 7.488857 10.225092 4.035534 6.088685 47 H 6.797085 10.879856 14.592171 8.552171 9.659501 48 H 7.142885 9.942786 12.487407 6.276691 8.180074 6 7 8 9 10 6 N 0.000000 7 N 5.101413 0.000000 8 N 6.975163 2.262437 0.000000 9 N 7.636478 10.689654 12.667321 0.000000 10 C 3.249814 3.008337 4.536138 10.423486 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594130 2.448692 3.626180 10.459705 1.555469 13 C 4.698942 3.474845 4.471563 11.875838 1.542525 14 C 3.052685 5.432883 7.086078 10.151966 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544696 4.371017 4.767813 12.973246 2.584759 17 C 5.536491 3.757052 4.790443 12.280739 2.561117 18 C 1.385126 6.021790 7.786341 6.883040 4.476116 19 C 6.879826 5.300511 5.331863 14.276562 3.879301 20 C 6.874026 4.792002 5.348434 13.640027 3.858987 21 C 6.070823 2.209495 1.328079 12.276205 3.633225 22 C 2.321377 6.534350 8.006434 7.792664 4.860391 23 C 7.429764 5.449903 5.579776 14.555921 4.346145 24 C 2.464457 6.721126 8.614949 5.408937 5.583245 25 C 6.411361 1.326979 1.359067 11.711092 4.165222 26 C 3.758706 7.884793 9.662322 4.843260 6.870367 27 C 2.843818 6.537546 8.613932 4.844121 5.650000 28 C 4.896261 8.738813 10.580854 3.518766 7.971285 29 C 4.232070 7.540058 9.628935 3.519030 6.942473 30 C 5.092866 8.590634 10.571794 2.595952 8.009759 31 C 6.490320 9.718453 11.702564 1.164495 9.328628 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967039 2.749255 4.169527 9.485279 2.168114 34 H 4.085672 3.319476 3.931719 11.152613 2.198919 35 H 2.834873 5.341143 7.232007 9.378997 2.853477 36 H 4.090499 5.570125 7.054976 11.121990 2.787635 37 H 3.281475 6.433139 8.042092 10.193219 3.518983 38 H 3.805249 1.944296 4.082360 9.748368 1.947732 39 H 5.318961 3.593274 5.007717 11.589312 2.725903 40 H 7.606486 6.136587 5.891272 15.110666 4.740153 41 H 7.619199 5.362927 5.929013 14.056158 4.728902 42 H 6.426115 3.239005 2.155242 12.889701 4.038683 43 H 3.364639 7.402644 8.758738 7.761488 5.882702 44 H 7.113795 2.106051 2.154526 11.861016 5.001761 45 H 4.121758 8.287801 9.905782 5.643000 7.159175 46 H 2.464440 5.817319 7.979110 5.660436 4.876824 47 H 5.861647 9.677240 11.439045 3.502133 8.946649 48 H 4.859224 7.683825 9.835021 3.502681 7.269066 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952270 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642365 6.243932 4.770241 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601894 7.088244 5.365007 3.598152 25 C 5.687583 3.498769 4.298584 6.632361 6.185608 26 C 6.197925 6.732915 8.383762 6.649170 4.749562 27 C 5.245094 5.861696 7.107525 5.410653 4.137964 28 C 7.392083 7.861360 9.489646 7.728647 5.999407 29 C 6.610349 7.126579 8.378427 6.688045 5.526366 30 C 7.576724 8.040718 9.494713 7.752532 6.331651 31 C 8.953671 9.362896 10.795451 9.062185 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764451 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752814 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684108 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656370 5.730185 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975277 6.451727 5.662778 43 H 4.967902 5.528032 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021543 45 H 6.385591 6.903043 8.649321 6.958159 4.881148 46 H 4.593938 5.275007 6.268589 4.647258 3.731636 47 H 8.330756 8.757161 10.470464 8.704776 6.895202 48 H 7.070955 7.560208 8.627245 7.013198 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704291 7.352476 1.374921 8.056577 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851923 1.474285 9.310774 9.222856 25 C 4.978082 4.408597 7.281948 5.662862 5.153998 26 C 9.169221 9.211007 2.517348 10.538365 10.579017 27 C 8.161756 7.638589 2.491415 9.467896 9.013020 28 C 10.367351 10.208167 3.789828 11.729587 11.589781 29 C 9.484276 8.808636 3.773571 10.773987 10.173617 30 C 10.516530 10.035370 4.287112 11.844539 11.413361 31 C 11.863866 11.254845 5.718553 13.177853 12.623719 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770672 34 H 2.899336 4.129723 4.835020 4.175126 5.123617 35 H 4.565860 3.870085 4.130809 5.586936 5.018536 36 H 3.364176 3.039685 5.372624 4.150023 3.879145 37 H 4.544973 4.663375 4.312738 5.510037 5.607844 38 H 4.046092 2.921240 4.972921 5.106102 4.246198 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831626 7.138668 4.449611 5.403052 43 H 7.626239 8.394173 2.219620 8.966838 9.645514 44 H 5.868386 4.968201 7.983517 6.453459 5.624221 45 H 9.290515 9.600094 2.749769 10.661773 10.942172 46 H 7.405739 6.685422 2.681141 8.666999 8.047814 47 H 11.295325 11.235300 4.663571 12.666265 12.615744 48 H 9.823667 8.890934 4.640233 11.059379 10.223405 21 22 23 24 25 21 C 0.000000 22 C 6.943373 0.000000 23 C 5.129814 8.900038 0.000000 24 C 7.838379 2.544364 9.852567 0.000000 25 C 2.099205 7.726598 5.714575 7.954463 0.000000 26 C 8.875925 3.033852 11.155516 1.407329 9.063005 27 C 8.001446 3.787501 9.818312 1.406721 7.761847 28 C 9.906642 4.420288 12.263362 2.432160 9.877564 29 C 9.128389 4.971503 11.055341 2.432748 8.693676 30 C 10.027876 5.233395 12.225446 2.812985 9.715208 31 C 11.249187 6.641119 13.498511 4.244442 10.784257 32 H 4.989921 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880112 6.150094 4.678789 3.884432 34 H 2.655005 4.679441 5.113997 6.091724 4.152822 35 H 6.455660 4.891445 5.748316 4.940952 6.582764 36 H 6.208040 5.794532 4.341354 6.430626 6.653091 37 H 7.054627 4.629040 5.957214 5.383752 7.647087 38 H 3.702218 5.725631 5.152439 5.656197 3.169585 39 H 4.720125 7.344013 3.376327 7.484935 4.333931 40 H 5.113189 8.550850 2.165306 10.020339 6.412798 41 H 5.821033 9.491561 2.147126 9.899208 5.615809 42 H 1.080712 7.014857 5.213963 8.232237 3.158063 43 H 7.691057 1.079840 9.873245 2.951858 8.542314 44 H 3.144079 8.542256 6.316879 8.513583 1.081195 45 H 9.028714 2.735590 11.396871 2.167922 9.442902 46 H 7.408439 4.055294 8.919117 2.150477 7.064790 47 H 10.753104 5.077760 13.250764 3.414148 10.783580 48 H 9.452580 5.912827 11.209074 3.415005 8.791557 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161173 8.101649 7.543428 8.420628 33 H 5.753336 4.996763 6.856522 6.233085 7.070544 34 H 7.117445 6.553368 8.336153 7.858656 8.671328 35 H 6.285761 4.731271 7.230821 5.922822 7.081802 36 H 7.731120 6.403069 8.795972 7.649446 8.767240 37 H 6.553403 5.577503 7.656676 6.836339 7.786889 38 H 6.978543 5.313287 7.832439 6.386353 7.580609 39 H 8.873542 7.092516 9.763113 8.170083 9.456375 40 H 11.188953 10.286287 12.429130 11.619920 12.634282 41 H 11.280943 9.559439 12.219580 10.643056 11.935791 42 H 9.202395 8.555751 10.313718 9.739256 10.565372 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618971 8.171247 10.320176 8.979741 10.031988 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388726 3.254059 0.000000 34 H 10.032404 2.624854 1.777951 0.000000 35 H 8.326773 3.063759 4.292659 4.775905 0.000000 36 H 10.050955 2.499848 4.737043 4.549334 1.775347 37 H 9.100843 2.477794 4.869346 4.902252 1.773623 38 H 8.747153 4.050809 2.622791 3.475663 3.514581 39 H 10.606984 4.337896 4.556500 4.591381 3.577392 40 H 13.994436 4.506912 6.160132 4.655471 6.452711 41 H 13.083777 5.824428 6.625307 6.122561 5.582431 42 H 11.833133 4.954413 3.585636 2.555268 6.887908 43 H 6.648872 5.159641 4.729052 5.470214 5.943580 44 H 11.002503 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864608 5.938915 7.127522 6.753850 46 H 4.603560 5.596201 4.531811 6.061006 3.866190 47 H 2.682171 8.978485 7.733134 9.167166 8.252465 48 H 2.681943 8.070506 6.732484 8.385719 6.132672 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842664 0.000000 39 H 3.204984 4.743478 2.432438 0.000000 40 H 4.946758 6.149013 6.084080 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380097 4.748425 43 H 6.824784 5.582174 6.726577 8.406961 9.393178 44 H 7.344267 8.397225 3.696191 4.729218 7.238660 45 H 8.043440 6.772466 7.496402 9.374144 11.223449 46 H 5.569890 4.956169 4.421355 6.082957 9.538060 47 H 9.782952 8.574630 8.855597 10.817089 13.327627 48 H 7.892272 7.242775 6.477996 8.146361 11.963448 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538372 7.691177 0.000000 44 H 5.900955 4.174074 9.359434 0.000000 45 H 11.715378 9.233160 2.257565 10.080947 0.000000 46 H 8.547045 8.025283 4.805815 7.450905 4.302911 47 H 13.267583 11.113043 4.708479 11.232074 2.452895 48 H 10.589201 10.151939 6.355265 8.959804 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690339 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2273470355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3491 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1350 325. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000686 -0.000003321 -0.000002345 2 9 0.000000438 -0.000002875 -0.000000777 3 9 -0.000000108 0.000000817 -0.000000208 4 8 -0.000000264 0.000001530 0.000000636 5 7 -0.000000230 -0.000001274 0.000003271 6 7 0.000000133 -0.000000119 -0.000001473 7 7 -0.000000482 0.000000300 0.000004054 8 7 -0.000000459 -0.000001542 0.000005788 9 7 -0.000000378 0.000003481 -0.000000020 10 6 -0.000000019 -0.000000069 0.000000109 11 6 0.000000244 -0.000000490 -0.000001819 12 6 0.000000061 -0.000001607 0.000001444 13 6 -0.000000044 0.000000178 -0.000000024 14 6 0.000000213 0.000001104 -0.000003129 15 6 0.000000369 -0.000001093 -0.000001873 16 6 0.000000239 -0.000001214 -0.000000446 17 6 -0.000000274 0.000001812 0.000000393 18 6 0.000000308 -0.000001045 -0.000001641 19 6 0.000000168 -0.000001062 -0.000000491 20 6 -0.000000263 0.000002072 0.000000307 21 6 -0.000000198 -0.000002302 0.000004253 22 6 0.000000562 -0.000002805 -0.000002079 23 6 -0.000000036 0.000000628 -0.000000140 24 6 0.000000156 -0.000000094 -0.000001294 25 6 -0.000000608 0.000000060 0.000005611 26 6 0.000000355 -0.000000921 -0.000001490 27 6 -0.000000106 0.000001724 -0.000000811 28 6 0.000000141 0.000000004 -0.000001281 29 6 -0.000000160 0.000002620 -0.000000345 30 6 -0.000000085 0.000001780 -0.000000651 31 6 -0.000000561 0.000002624 -0.000000165 32 1 0.000000469 -0.000001611 -0.000002307 33 1 0.000000030 -0.000001624 0.000001556 34 1 0.000000249 -0.000002867 0.000000995 35 1 0.000000020 0.000002232 -0.000002698 36 1 0.000000170 0.000001517 -0.000003181 37 1 0.000000406 0.000000729 -0.000004470 38 1 -0.000000419 0.000001616 0.000001945 39 1 -0.000000449 0.000002928 0.000000708 40 1 0.000000366 -0.000002181 -0.000000838 41 1 -0.000000492 0.000003347 0.000000588 42 1 0.000000031 -0.000003590 0.000003799 43 1 0.000000744 -0.000003792 -0.000002298 44 1 -0.000000874 0.000001065 0.000006645 45 1 0.000000501 -0.000002316 -0.000001915 46 1 -0.000000238 0.000002356 -0.000000586 47 1 0.000000210 -0.000000704 -0.000001328 48 1 -0.000000522 0.000003993 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001813 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 0.000000021 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -5.00D-12 DEPred=-2.33D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.00D-05 DXMaxT set to 9.35D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00317 0.00332 0.00521 Eigenvalues --- 0.00711 0.00961 0.01390 0.01412 0.01468 Eigenvalues --- 0.01720 0.01742 0.01870 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02253 0.02400 Eigenvalues --- 0.02444 0.02532 0.02903 0.03752 0.04122 Eigenvalues --- 0.04799 0.04919 0.05304 0.05506 0.05600 Eigenvalues --- 0.05617 0.05726 0.05863 0.06215 0.07026 Eigenvalues --- 0.07946 0.08263 0.08326 0.09412 0.12714 Eigenvalues --- 0.14367 0.15199 0.15719 0.15956 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16062 0.16138 0.16294 0.17092 Eigenvalues --- 0.17872 0.18924 0.19616 0.20118 0.21980 Eigenvalues --- 0.22420 0.22750 0.23043 0.23885 0.23995 Eigenvalues --- 0.24159 0.24308 0.24809 0.24952 0.24994 Eigenvalues --- 0.25094 0.25538 0.25772 0.25982 0.26357 Eigenvalues --- 0.26663 0.27543 0.28477 0.28806 0.30459 Eigenvalues --- 0.31343 0.31764 0.33104 0.34254 0.34425 Eigenvalues --- 0.34537 0.34667 0.34688 0.34833 0.35098 Eigenvalues --- 0.35380 0.35438 0.35469 0.35534 0.35552 Eigenvalues --- 0.35628 0.35654 0.35770 0.35908 0.36118 Eigenvalues --- 0.36321 0.40639 0.41021 0.41163 0.41364 Eigenvalues --- 0.41962 0.42554 0.43915 0.44215 0.45087 Eigenvalues --- 0.45716 0.46132 0.46295 0.46857 0.47096 Eigenvalues --- 0.47187 0.48044 0.48591 0.49280 0.50672 Eigenvalues --- 0.51213 0.53282 0.53689 0.54632 0.59209 Eigenvalues --- 0.63208 0.63892 1.25494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.59294292D-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: 0.86368 0.13632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 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2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -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 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.233316D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779733 2.571912 2 9 0 -3.577715 -1.139389 1.743037 3 9 0 -7.049493 -1.127889 -1.420589 4 8 0 -0.882476 0.274277 -1.279836 5 7 0 -2.122212 2.064591 0.712274 6 7 0 1.551522 -1.020706 0.240339 7 7 0 -1.799314 2.770929 -0.407607 8 7 0 -3.447548 3.818509 0.734550 9 7 0 8.667959 0.997556 -1.656691 10 6 0 -1.573669 -0.217518 -0.146142 11 6 0 -0.893195 -1.575567 0.259519 12 6 0 -1.443145 0.809668 1.014607 13 6 0 -3.058501 -0.466900 -0.481501 14 6 0 -0.817700 -2.546626 -0.933218 15 6 0 0.479845 -1.401605 0.870010 16 6 0 -3.987539 -0.910945 0.464901 17 6 0 -3.547696 -0.259326 -1.777334 18 6 0 2.666006 -0.992330 1.062346 19 6 0 -5.327029 -1.140658 0.184124 20 6 0 -4.884637 -0.475739 -2.111489 21 6 0 -3.105111 2.705759 1.373549 22 6 0 2.426251 -1.373262 2.361506 23 6 0 -5.752014 -0.913002 -1.119130 24 6 0 3.961067 -0.571655 0.497221 25 6 0 -2.625363 3.807708 -0.347559 26 6 0 5.140629 -0.577243 1.264801 27 6 0 4.032777 -0.150816 -0.843157 28 6 0 6.350601 -0.175313 0.717323 29 6 0 5.238014 0.253083 -1.402114 30 6 0 6.408473 0.244185 -0.624160 31 6 0 7.654384 0.659481 -1.193636 32 1 0 -1.532748 -2.017329 1.027972 33 1 0 -0.384692 1.023920 1.175177 34 1 0 -1.874328 0.421559 1.936269 35 1 0 -0.168711 -2.145006 -1.712415 36 1 0 -1.810737 -2.717933 -1.355537 37 1 0 -0.414574 -3.508312 -0.604855 38 1 0 -1.072687 1.231641 -1.347231 39 1 0 -2.850941 0.074034 -2.536564 40 1 0 -6.007272 -1.483065 0.954133 41 1 0 -5.250564 -0.311545 -3.118367 42 1 0 -3.526928 2.336701 2.297565 43 1 0 3.115758 -1.435856 3.190189 44 1 0 -2.626847 4.576640 -1.107641 45 1 0 5.120025 -0.900825 2.299540 46 1 0 3.128155 -0.144205 -1.438779 47 1 0 7.251963 -0.185187 1.320053 48 1 0 5.279320 0.576054 -2.436587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665466 4.289583 6.325977 0.000000 5 N 5.154479 3.666940 6.246529 2.951385 0.000000 6 N 2.575301 5.346143 8.760572 3.148374 4.820591 7 N 6.013139 4.804015 6.617499 2.799044 1.362831 8 N 7.242604 5.061100 6.487332 4.816526 2.198462 9 N 9.384205 12.887249 15.862268 9.585194 11.098574 10 C 3.910770 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742021 2.980909 6.412132 2.421872 1.458550 13 C 5.065586 2.381259 4.152928 2.433468 2.951302 14 C 3.921298 4.093939 6.409804 2.842857 5.066825 15 C 1.766445 4.158692 7.874813 3.047349 4.337061 16 C 5.270069 1.361533 3.602458 3.753702 3.520575 17 C 6.310334 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282437 10.028672 4.436421 5.691603 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696584 21 C 6.043802 3.891663 6.169458 4.229972 1.347023 22 C 1.723888 6.040265 10.205595 5.188586 5.935261 23 C 7.538999 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662089 11.190166 5.228140 6.633425 25 C 7.157666 5.454479 6.714494 4.048695 2.101158 26 C 4.723067 8.749527 12.494542 6.593789 7.748124 27 C 4.999945 8.098472 11.140233 4.952888 6.723934 28 C 6.100915 10.027611 13.602962 7.517192 8.763890 29 C 6.319805 9.462982 12.364880 6.121748 7.869252 30 C 6.794745 10.355764 13.551152 7.320434 8.824541 31 C 8.222123 11.748192 14.813852 8.545981 10.059258 32 H 2.777828 2.337517 6.100904 3.316668 4.136327 33 H 3.336371 3.898431 7.469126 2.614736 2.077559 34 H 3.494529 2.318496 6.360158 3.368797 2.063774 35 H 4.399917 4.957087 6.961670 2.559202 5.236028 36 H 4.789107 3.900662 5.475129 3.133802 5.219712 37 H 3.803869 4.596721 7.096054 3.870725 5.975626 38 H 5.272792 4.631058 6.426116 0.978401 2.457004 39 H 6.527057 4.507281 4.507533 2.343997 3.879215 40 H 6.968394 2.577447 2.617571 5.860240 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486931 42 H 5.952677 3.520410 6.183568 4.903521 2.135513 43 H 2.455643 6.854540 11.166308 6.236309 6.769751 44 H 8.089624 6.457825 7.224914 4.645730 3.142791 45 H 4.451919 8.718789 12.727453 7.086805 7.985180 46 H 4.934442 7.488860 10.225091 4.035536 6.088691 47 H 6.797085 10.879859 14.592171 8.552171 9.659506 48 H 7.142885 9.942789 12.487406 6.276693 8.180082 6 7 8 9 10 6 N 0.000000 7 N 5.101415 0.000000 8 N 6.975166 2.262437 0.000000 9 N 7.636477 10.689662 12.667332 0.000000 10 C 3.249815 3.008338 4.536138 10.423488 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594133 2.448692 3.626180 10.459711 1.555469 13 C 4.698943 3.474846 4.471562 11.875839 1.542525 14 C 3.052684 5.432884 7.086077 10.151963 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544697 4.371018 4.767812 12.973247 2.584759 17 C 5.536490 3.757052 4.790441 12.280738 2.561117 18 C 1.385126 6.021791 7.786344 6.883040 4.476117 19 C 6.879826 5.300513 5.331862 14.276563 3.879301 20 C 6.874025 4.792002 5.348432 13.640025 3.858987 21 C 6.070827 2.209495 1.328079 12.276216 3.633225 22 C 2.321378 6.534348 8.006434 7.792663 4.860391 23 C 7.429764 5.449904 5.579775 14.555921 4.346145 24 C 2.464457 6.721129 8.614955 5.408936 5.583246 25 C 6.411363 1.326979 1.359068 11.711102 4.165222 26 C 3.758706 7.884796 9.662328 4.843260 6.870368 27 C 2.843818 6.537552 8.613940 4.844121 5.650002 28 C 4.896261 8.738817 10.580862 3.518766 7.971287 29 C 4.232070 7.540065 9.628945 3.519030 6.942475 30 C 5.092866 8.590640 10.571804 2.595952 8.009761 31 C 6.490320 9.718460 11.702575 1.164495 9.328630 32 H 3.335616 5.005932 6.148947 10.970477 2.149311 33 H 2.967043 2.749255 4.169527 9.485287 2.168114 34 H 4.085676 3.319476 3.931719 11.152620 2.198919 35 H 2.834872 5.341143 7.232006 9.378994 2.853477 36 H 4.090498 5.570126 7.054975 11.121988 2.787635 37 H 3.281473 6.433139 8.042091 10.193214 3.518983 38 H 3.805249 1.944296 4.082359 9.748371 1.947732 39 H 5.318959 3.593274 5.007715 11.589311 2.725903 40 H 7.606487 6.136588 5.891272 15.110668 4.740153 41 H 7.619198 5.362927 5.929011 14.056156 4.728902 42 H 6.426119 3.239005 2.155242 12.889713 4.038682 43 H 3.364639 7.402642 8.758738 7.761487 5.882701 44 H 7.113797 2.106051 2.154526 11.861026 5.001761 45 H 4.121758 8.287802 9.905786 5.643000 7.159176 46 H 2.464440 5.817325 7.979118 5.660436 4.876826 47 H 5.861647 9.677244 11.439053 3.502133 8.946651 48 H 4.859224 7.683834 9.835032 3.502681 7.269069 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512469 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487160 5.952270 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853787 5.853061 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642365 6.243932 4.770242 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601898 7.088244 5.365005 3.598152 25 C 5.687583 3.498769 4.298585 6.632361 6.185608 26 C 6.197925 6.732919 8.383762 6.649168 4.749563 27 C 5.245094 5.861701 7.107526 5.410651 4.137964 28 C 7.392082 7.861364 9.489647 7.728645 5.999408 29 C 6.610349 7.126585 8.378428 6.688042 5.526366 30 C 7.576724 8.040724 9.494714 7.752530 6.331651 31 C 8.953670 9.362902 10.795452 9.062182 7.744723 32 H 1.093024 2.828448 2.647690 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261518 3.162746 35 H 2.176617 4.217930 3.561190 1.090703 2.764451 36 H 2.180662 4.265755 2.718087 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752814 3.809426 3.776308 39 H 3.791047 3.890227 2.135176 3.684108 4.987624 40 H 5.161863 5.107987 3.433495 5.623604 6.488173 41 H 5.656370 5.730185 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975275 6.451725 5.662780 43 H 4.967902 5.528032 7.248562 5.805893 3.511758 44 H 6.536385 4.482763 5.100556 7.351487 7.021542 45 H 6.385591 6.903045 8.649321 6.958158 4.881148 46 H 4.593938 5.275013 6.268590 4.647256 3.731636 47 H 8.330756 8.757165 10.470465 8.704774 6.895202 48 H 7.070955 7.560215 8.627246 7.013195 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680810 6.871038 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349216 6.861378 4.598541 5.043227 22 C 6.704293 7.352475 1.374921 8.056578 8.617558 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955910 7.851922 1.474285 9.310775 9.222855 25 C 4.978082 4.408597 7.281950 5.662863 5.153997 26 C 9.169222 9.211007 2.517348 10.538367 10.579017 27 C 8.161757 7.638588 2.491415 9.467897 9.013019 28 C 10.367353 10.208166 3.789828 11.729589 11.589781 29 C 9.484278 8.808635 3.773571 10.773988 10.173616 30 C 10.516532 10.035369 4.287112 11.844540 11.413360 31 C 11.863868 11.254844 5.718553 13.177854 12.623717 32 H 2.750842 3.875607 4.322191 3.984621 4.844366 33 H 4.150747 4.513163 3.658518 5.485826 5.770672 34 H 2.899336 4.129723 4.835023 4.175127 5.123617 35 H 4.565858 3.870083 4.130808 5.586933 5.018533 36 H 3.364174 3.039685 5.372624 4.150020 3.879144 37 H 4.544972 4.663375 4.312736 5.510035 5.607843 38 H 4.046092 2.921240 4.972920 5.106102 4.246198 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687824 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757396 4.831624 7.138672 4.449610 5.403050 43 H 7.626240 8.394172 2.219620 8.966840 9.645514 44 H 5.868387 4.968201 7.983518 6.453460 5.624221 45 H 9.290517 9.600094 2.749769 10.661775 10.942172 46 H 7.405740 6.685421 2.681141 8.666999 8.047813 47 H 11.295327 11.235299 4.663571 12.666267 12.615743 48 H 9.823669 8.890933 4.640233 11.059380 10.223404 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129813 8.900039 0.000000 24 C 7.838385 2.544364 9.852567 0.000000 25 C 2.099206 7.726597 5.714576 7.954467 0.000000 26 C 8.875931 3.033852 11.155516 1.407329 9.063009 27 C 8.001453 3.787501 9.818311 1.406721 7.761853 28 C 9.906649 4.420288 12.263362 2.432160 9.877569 29 C 9.128398 4.971503 11.055341 2.432748 8.693684 30 C 10.027885 5.233395 12.225446 2.812985 9.715215 31 C 11.249197 6.641119 13.498510 4.244442 10.784266 32 H 4.989921 4.226914 4.861255 5.705582 6.084156 33 H 3.204467 3.880111 6.150094 4.678794 3.884432 34 H 2.655005 4.679443 5.113997 6.091729 4.152822 35 H 6.455660 4.891446 5.748313 4.940951 6.582764 36 H 6.208039 5.794532 4.341352 6.430625 6.653091 37 H 7.054626 4.629041 5.957213 5.383750 7.647087 38 H 3.702217 5.725628 5.152439 5.656197 3.169585 39 H 4.720123 7.344012 3.376327 7.484934 4.333930 40 H 5.113189 8.550852 2.165306 10.020341 6.412799 41 H 5.821031 9.491561 2.147126 9.899206 5.615808 42 H 1.080712 7.014859 5.213961 8.232244 3.158063 43 H 7.691057 1.079840 9.873246 2.951858 8.542313 44 H 3.144079 8.542255 6.316880 8.513586 1.081195 45 H 9.028719 2.735590 11.396872 2.167922 9.442905 46 H 7.408447 4.055294 8.919116 2.150477 7.064797 47 H 10.753112 5.077760 13.250765 3.414148 10.783586 48 H 9.452591 5.912827 11.209073 3.415005 8.791567 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161173 8.101649 7.543428 8.420628 33 H 5.753341 4.996771 6.856528 6.233093 7.070552 34 H 7.117449 6.553374 8.336158 7.858663 8.671334 35 H 6.285760 4.731269 7.230819 5.922820 7.081799 36 H 7.731119 6.403067 8.795970 7.649444 8.767238 37 H 6.553400 5.577499 7.656672 6.836334 7.786885 38 H 6.978543 5.313289 7.832440 6.386356 7.580611 39 H 8.873541 7.092514 9.763111 8.170081 9.456373 40 H 11.188955 10.286288 12.429132 11.619921 12.634284 41 H 11.280941 9.559437 12.219579 10.643054 11.935788 42 H 9.202402 8.555759 10.313726 9.739265 10.565382 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618974 8.171254 10.320181 8.979749 10.031995 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388734 3.254058 0.000000 34 H 10.032411 2.624853 1.777951 0.000000 35 H 8.326770 3.063759 4.292660 4.775906 0.000000 36 H 10.050952 2.499847 4.737043 4.549333 1.775347 37 H 9.100838 2.477795 4.869347 4.902252 1.773623 38 H 8.747156 4.050809 2.622790 3.475662 3.514581 39 H 10.606982 4.337897 4.556500 4.591381 3.577391 40 H 13.994437 4.506912 6.160133 4.655471 6.452708 41 H 13.083775 5.824429 6.625307 6.122561 5.582428 42 H 11.833144 4.954412 3.585636 2.555267 6.887907 43 H 6.648872 5.159641 4.729051 5.470216 5.943581 44 H 11.002511 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864608 5.938918 7.127526 6.753850 46 H 4.603559 5.596201 4.531819 6.061012 3.866187 47 H 2.682171 8.978485 7.733139 9.167172 8.252464 48 H 2.681942 8.070506 6.732493 8.385726 6.132669 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017950 4.842664 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946755 6.149011 6.084080 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468368 7.230143 4.530893 5.380095 4.748424 43 H 6.824785 5.582175 6.726574 8.406960 9.393181 44 H 7.344268 8.397225 3.696192 4.729217 7.238661 45 H 8.043439 6.772465 7.496401 9.374142 11.223451 46 H 5.569888 4.956165 4.421358 6.082956 9.538061 47 H 9.782950 8.574627 8.855598 10.817087 13.327629 48 H 7.892270 7.242770 6.478001 8.146359 11.963449 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538372 7.691179 0.000000 44 H 5.900955 4.174074 9.359432 0.000000 45 H 11.715377 9.233166 2.257565 10.080948 0.000000 46 H 8.547043 8.025290 4.805815 7.450911 4.302911 47 H 13.267581 11.113052 4.708480 11.232078 2.452895 48 H 10.589198 10.151949 6.355265 8.959814 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690339 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2272485155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3315 2886. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000662 -0.000003345 -0.000002389 2 9 0.000000458 -0.000002868 -0.000000733 3 9 -0.000000172 0.000000820 -0.000000200 4 8 -0.000000270 0.000001546 0.000000642 5 7 -0.000000274 -0.000001288 0.000003311 6 7 0.000000024 -0.000000138 -0.000001459 7 7 -0.000000487 0.000000333 0.000003914 8 7 -0.000000422 -0.000001558 0.000005841 9 7 -0.000000361 0.000003525 -0.000000015 10 6 -0.000000058 -0.000000117 0.000000108 11 6 0.000000262 -0.000000452 -0.000001780 12 6 0.000000106 -0.000001695 0.000001436 13 6 -0.000000095 0.000000187 -0.000000105 14 6 0.000000207 0.000001109 -0.000003128 15 6 0.000000415 -0.000001075 -0.000001892 16 6 0.000000334 -0.000001170 -0.000000546 17 6 -0.000000246 0.000001780 0.000000489 18 6 0.000000274 -0.000001019 -0.000001690 19 6 0.000000146 -0.000001068 -0.000000403 20 6 -0.000000198 0.000002081 0.000000302 21 6 -0.000000237 -0.000002197 0.000004281 22 6 0.000000572 -0.000002847 -0.000002005 23 6 -0.000000016 0.000000646 -0.000000217 24 6 0.000000158 -0.000000099 -0.000001301 25 6 -0.000000603 0.000000002 0.000005633 26 6 0.000000464 -0.000000934 -0.000001456 27 6 -0.000000091 0.000001758 -0.000000910 28 6 0.000000158 0.000000046 -0.000001414 29 6 -0.000000044 0.000002637 -0.000000267 30 6 -0.000000054 0.000001799 -0.000000658 31 6 -0.000000726 0.000002546 -0.000000099 32 1 0.000000479 -0.000001610 -0.000002320 33 1 0.000000025 -0.000001615 0.000001556 34 1 0.000000246 -0.000002851 0.000000994 35 1 0.000000015 0.000002221 -0.000002690 36 1 0.000000182 0.000001516 -0.000003181 37 1 0.000000402 0.000000726 -0.000004473 38 1 -0.000000408 0.000001625 0.000001934 39 1 -0.000000477 0.000002909 0.000000720 40 1 0.000000347 -0.000002178 -0.000000825 41 1 -0.000000506 0.000003341 0.000000590 42 1 0.000000050 -0.000003581 0.000003789 43 1 0.000000769 -0.000003798 -0.000002276 44 1 -0.000000876 0.000001047 0.000006653 45 1 0.000000486 -0.000002334 -0.000001904 46 1 -0.000000257 0.000002353 -0.000000577 47 1 0.000000180 -0.000000713 -0.000001325 48 1 -0.000000545 0.000003997 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000054 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 Trust test= 0.00D+00 RLast= 8.68D-06 DXMaxT set to 9.35D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00241 0.00319 0.00340 0.00528 Eigenvalues --- 0.00717 0.00962 0.01382 0.01414 0.01471 Eigenvalues --- 0.01724 0.01744 0.01870 0.02000 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02130 Eigenvalues --- 0.02131 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02254 0.02401 Eigenvalues --- 0.02444 0.02541 0.02909 0.03756 0.04073 Eigenvalues --- 0.04774 0.04906 0.05311 0.05504 0.05548 Eigenvalues --- 0.05617 0.05728 0.05881 0.06219 0.07037 Eigenvalues --- 0.07963 0.08246 0.08334 0.09410 0.12693 Eigenvalues --- 0.14138 0.15145 0.15637 0.15958 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16022 0.16061 0.16140 0.16263 0.17058 Eigenvalues --- 0.17864 0.18918 0.19592 0.20012 0.21974 Eigenvalues --- 0.22419 0.22732 0.22997 0.23877 0.23972 Eigenvalues --- 0.24151 0.24307 0.24795 0.24933 0.24994 Eigenvalues --- 0.25092 0.25536 0.25773 0.25992 0.26320 Eigenvalues --- 0.26647 0.27595 0.28432 0.28757 0.30392 Eigenvalues --- 0.31232 0.31721 0.33297 0.34247 0.34425 Eigenvalues --- 0.34537 0.34671 0.34692 0.34827 0.35104 Eigenvalues --- 0.35402 0.35440 0.35453 0.35534 0.35562 Eigenvalues --- 0.35616 0.35652 0.35763 0.35905 0.36115 Eigenvalues --- 0.36432 0.40574 0.40924 0.41190 0.41459 Eigenvalues --- 0.41960 0.42588 0.43893 0.44152 0.45082 Eigenvalues --- 0.45688 0.46128 0.46276 0.46876 0.47091 Eigenvalues --- 0.47183 0.48040 0.48662 0.49230 0.50547 Eigenvalues --- 0.51221 0.53272 0.53659 0.54616 0.59143 Eigenvalues --- 0.63145 0.64040 1.25373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.39762065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41816242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 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-0.00151 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-2.230377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764231 -1.779774 2.571911 2 9 0 -3.577705 -1.139349 1.743059 3 9 0 -7.049511 -1.127874 -1.420537 4 8 0 -0.882478 0.274230 -1.279865 5 7 0 -2.122177 2.064593 0.712225 6 7 0 1.551513 -1.020719 0.240345 7 7 0 -1.799284 2.770906 -0.407673 8 7 0 -3.447487 3.818530 0.734488 9 7 0 8.667926 0.997663 -1.656648 10 6 0 -1.573666 -0.217537 -0.146155 11 6 0 -0.893203 -1.575586 0.259523 12 6 0 -1.443121 0.809667 1.014574 13 6 0 -3.058503 -0.466911 -0.481497 14 6 0 -0.817713 -2.546660 -0.933203 15 6 0 0.479838 -1.401628 0.870013 16 6 0 -3.987538 -0.910927 0.464922 17 6 0 -3.547707 -0.259359 -1.777330 18 6 0 2.665999 -0.992351 1.062350 19 6 0 -5.327034 -1.140630 0.184161 20 6 0 -4.884653 -0.475764 -2.111469 21 6 0 -3.105057 2.705788 1.373503 22 6 0 2.426247 -1.373299 2.361506 23 6 0 -5.752027 -0.912996 -1.119094 24 6 0 3.961056 -0.571658 0.497230 25 6 0 -2.625317 3.807698 -0.347633 26 6 0 5.140639 -0.577355 1.264776 27 6 0 4.032740 -0.150686 -0.843108 28 6 0 6.350606 -0.175398 0.717308 29 6 0 5.237972 0.253242 -1.402056 30 6 0 6.408451 0.244237 -0.624134 31 6 0 7.654356 0.659562 -1.193601 32 1 0 -1.532759 -2.017334 1.027981 33 1 0 -0.384665 1.023911 1.175132 34 1 0 -1.874299 0.421579 1.936246 35 1 0 -0.168719 -2.145055 -1.712402 36 1 0 -1.810751 -2.717963 -1.355521 37 1 0 -0.414597 -3.508346 -0.604826 38 1 0 -1.072679 1.231596 -1.347274 39 1 0 -2.850955 0.073978 -2.536573 40 1 0 -6.007273 -1.483013 0.954184 41 1 0 -5.250587 -0.311587 -3.118347 42 1 0 -3.526867 2.336753 2.297531 43 1 0 3.115755 -1.435891 3.190189 44 1 0 -2.626801 4.576615 -1.107729 45 1 0 5.120056 -0.901051 2.299480 46 1 0 3.128102 -0.143991 -1.438704 47 1 0 7.251985 -0.185357 1.320011 48 1 0 5.279258 0.576318 -2.436496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466492 0.000000 3 F 8.798816 4.697010 0.000000 4 O 4.665486 4.289583 6.325977 0.000000 5 N 5.154507 3.666936 6.246530 2.951385 0.000000 6 N 2.575302 5.346129 8.760572 3.148372 4.820562 7 N 6.013170 4.804011 6.617496 2.799043 1.362831 8 N 7.242631 5.061101 6.487343 4.816529 2.198463 9 N 9.384203 12.887215 15.862266 9.585173 11.098479 10 C 3.910784 2.904314 5.695405 1.415936 2.499160 11 C 2.852353 3.098021 6.397122 2.406585 3.868620 12 C 3.742046 2.980907 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921286 4.093953 6.409816 2.842849 5.066825 15 C 1.766446 4.158684 7.874811 3.047357 4.337057 16 C 5.270067 1.361533 3.602458 3.753702 3.520574 17 C 6.310338 3.628832 3.625500 2.763265 3.691988 18 C 2.552555 6.282421 10.028670 4.436427 5.691583 19 C 6.573687 2.343142 2.354176 4.888689 4.563267 20 C 7.452811 4.123814 2.364158 4.155895 4.696588 21 C 6.043826 3.891664 6.169468 4.229975 1.347023 22 C 1.723889 6.040253 10.205590 5.188602 5.935267 23 C 7.538995 3.601504 1.349261 5.014765 5.039402 24 C 3.997942 7.662068 11.190165 5.228137 6.633383 25 C 7.157697 5.454476 6.714498 4.048696 2.101158 26 C 4.723067 8.749521 12.494548 6.593810 7.748142 27 C 4.999944 8.098431 11.140225 4.952845 6.723803 28 C 6.100915 10.027598 13.602967 7.517205 8.763883 29 C 6.319804 9.462939 12.364872 6.121705 7.869115 30 C 6.794744 10.355734 13.551151 7.320419 8.824465 31 C 8.222121 11.748160 14.813849 8.545962 10.059170 32 H 2.777826 2.337520 6.100896 3.316668 4.136332 33 H 3.336406 3.898428 7.469126 2.614737 2.077559 34 H 3.494548 2.318493 6.360158 3.368797 2.063775 35 H 4.399905 4.957100 6.961691 2.559196 5.236025 36 H 4.789097 3.900685 5.475145 3.133789 5.219712 37 H 3.803848 4.596733 7.096063 3.870720 5.975625 38 H 5.272817 4.631057 6.426117 0.978401 2.457004 39 H 6.527065 4.507280 4.507533 2.343996 3.879220 40 H 6.968384 2.577447 2.617571 5.860239 5.266690 41 H 8.409081 5.207398 2.604805 4.775309 5.486936 42 H 5.952697 3.520414 6.183582 4.903524 2.135513 43 H 2.455644 6.854526 11.166302 6.236326 6.769758 44 H 8.089656 6.457822 7.224916 4.645730 3.142791 45 H 4.451919 8.718797 12.727463 7.086847 7.985259 46 H 4.934441 7.488805 10.225075 4.035454 6.088495 47 H 6.797085 10.879855 14.592180 8.552196 9.659534 48 H 7.142884 9.942735 12.487393 6.276626 8.179893 6 7 8 9 10 6 N 0.000000 7 N 5.101391 0.000000 8 N 6.975135 2.262437 0.000000 9 N 7.636477 10.689566 12.667204 0.000000 10 C 3.249804 3.008336 4.536141 10.423459 0.000000 11 C 2.506966 4.489780 5.987190 10.085063 1.572228 12 C 3.594103 2.448692 3.626180 10.459639 1.555469 13 C 4.698937 3.474844 4.471570 11.875820 1.542525 14 C 3.052694 5.432879 7.086081 10.151993 2.572104 15 C 1.300023 4.923100 6.533934 8.898618 2.579059 16 C 5.544688 4.371014 4.767817 12.973224 2.584759 17 C 5.536490 3.757053 4.790454 12.280731 2.561117 18 C 1.385126 6.021778 7.786320 6.883039 4.476112 19 C 6.879821 5.300509 5.331869 14.276546 3.879301 20 C 6.874027 4.792003 5.348446 13.640024 3.858987 21 C 6.070794 2.209495 1.328079 12.276100 3.633228 22 C 2.321378 6.534363 8.006437 7.792661 4.860396 23 C 7.429763 5.449902 5.579786 14.555914 4.346145 24 C 2.464457 6.721094 8.614903 5.408935 5.583234 25 C 6.411337 1.326979 1.359067 11.710985 4.165223 26 C 3.758704 7.884825 9.662345 4.843259 6.870377 27 C 2.843821 6.537416 8.613784 4.844120 5.649956 28 C 4.896259 8.738821 10.580850 3.518765 7.971288 29 C 4.232072 7.539920 9.628774 3.519029 6.942429 30 C 5.092866 8.590566 10.571705 2.595951 8.009737 31 C 6.490319 9.718373 11.702458 1.164495 9.328603 32 H 3.335617 5.005934 6.148954 10.970479 2.149311 33 H 2.967006 2.749256 4.169525 9.485202 2.168114 34 H 4.085645 3.319476 3.931720 11.152546 2.198919 35 H 2.834881 5.341136 7.232008 9.379023 2.853477 36 H 4.090506 5.570119 7.054983 11.122015 2.787634 37 H 3.281492 6.433135 8.042095 10.193266 3.518983 38 H 3.805238 1.944294 4.082361 9.748324 1.947732 39 H 5.318962 3.593278 5.007730 11.589309 2.725903 40 H 7.606479 6.136583 5.891276 15.110648 4.740153 41 H 7.619202 5.362929 5.929028 14.056162 4.728903 42 H 6.426085 3.239005 2.155242 12.889595 4.038687 43 H 3.364640 7.402659 8.758741 7.761483 5.882707 44 H 7.113773 2.106051 2.154526 11.860905 5.001761 45 H 4.121754 8.287895 9.905879 5.643000 7.159206 46 H 2.464445 5.817111 7.978891 5.660435 4.876752 47 H 5.861645 9.677285 11.439084 3.502132 8.946663 48 H 4.859227 7.683625 9.834793 3.502680 7.269005 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930637 3.090394 0.000000 15 C 1.512680 2.934024 3.901299 2.499265 0.000000 16 C 3.171572 3.120355 1.398558 3.831209 4.512464 17 C 3.595500 3.656067 1.400564 3.660214 4.953214 18 C 3.694944 4.487139 5.952266 4.305155 2.232443 19 C 4.455752 4.424706 2.458298 4.853802 5.853056 20 C 4.771047 4.823756 2.447797 4.713483 6.206789 21 C 4.946050 2.546789 3.675488 6.175843 5.475019 22 C 3.934209 4.642368 6.243933 4.770237 2.452317 23 C 5.093897 5.107522 2.803675 5.201045 6.559836 24 C 4.962682 5.601861 7.088237 5.365018 3.598152 25 C 5.687583 3.498769 4.298587 6.632360 6.185607 26 C 6.197923 6.732929 8.383770 6.649153 4.749561 27 C 5.245098 5.861597 7.107496 5.410703 4.137965 28 C 7.392081 7.861355 9.489650 7.728640 5.999406 29 C 6.610352 7.126480 8.378398 6.688094 5.526367 30 C 7.576725 8.040663 9.494699 7.752554 6.331651 31 C 8.953671 9.362834 10.795434 9.062209 7.744722 32 H 1.093024 2.828454 2.647684 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169123 2.593011 34 H 2.786147 1.089039 2.835002 4.261520 3.162736 35 H 2.176617 4.217925 3.561201 1.090703 2.764449 36 H 2.180662 4.265756 2.718094 1.092621 3.454350 37 H 2.170651 4.724993 4.031845 1.093240 2.722761 38 H 3.239487 2.427669 2.752816 3.809420 3.776313 39 H 3.791043 3.890229 2.135175 3.684103 4.987627 40 H 5.161864 5.107986 3.433495 5.623620 6.488168 41 H 5.656368 5.730187 3.432540 5.424092 7.066327 42 H 5.137709 2.884435 3.975286 6.451734 5.662772 43 H 4.967903 5.528036 7.248563 5.805888 3.511758 44 H 6.536384 4.482763 5.100558 7.351484 7.021543 45 H 6.385585 6.903103 8.649343 6.958115 4.881144 46 H 4.593945 5.274857 6.268541 4.647344 3.731639 47 H 8.330753 8.757182 10.470476 8.704754 6.895200 48 H 7.070960 7.560074 8.627202 7.013269 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680801 6.871041 0.000000 19 C 1.387746 2.791073 8.042498 0.000000 20 C 2.762603 1.394957 8.206847 2.430569 0.000000 21 C 3.832090 4.349228 6.861351 4.598548 5.043239 22 C 6.704286 7.352480 1.374921 8.056570 8.617560 23 C 2.371189 2.391557 8.696445 1.389572 1.388639 24 C 7.955897 7.851923 1.474285 9.310766 9.222857 25 C 4.978083 4.408604 7.281933 5.662864 5.154005 26 C 9.169223 9.211020 2.517348 10.538367 10.579029 27 C 8.161726 7.638571 2.491415 9.467874 9.013009 28 C 10.367348 10.208177 3.789828 11.729586 11.589791 29 C 9.484246 8.808618 3.773571 10.773964 10.173606 30 C 10.516512 10.035365 4.287111 11.844526 11.413360 31 C 11.863845 11.254838 5.718552 13.177838 12.623716 32 H 2.750838 3.875598 4.322191 3.984616 4.844356 33 H 4.150746 4.513164 3.658494 5.485825 5.770673 34 H 2.899334 4.129724 4.834997 4.175125 5.123617 35 H 4.565873 3.870094 4.130811 5.586952 5.018549 36 H 3.364193 3.039683 5.372627 4.150041 3.879148 37 H 4.544981 4.663374 4.312746 5.510046 5.607845 38 H 4.046092 2.921243 4.972920 5.106103 4.246201 39 H 3.357206 1.083064 6.672786 3.874098 2.149153 40 H 2.155456 3.874011 8.687813 1.082999 3.416585 41 H 3.846339 2.168145 8.978530 3.405836 1.083819 42 H 3.757405 4.831638 7.138641 4.449621 5.403066 43 H 7.626233 8.394176 2.219619 8.966831 9.645515 44 H 5.868386 4.968207 7.983505 6.453459 5.624227 45 H 9.290530 9.600118 2.749768 10.661784 10.942191 46 H 7.405694 6.685387 2.681142 8.666966 8.047791 47 H 11.295330 11.235317 4.663571 12.666270 12.615759 48 H 9.823626 8.890903 4.640233 11.059348 10.223385 21 22 23 24 25 21 C 0.000000 22 C 6.943373 0.000000 23 C 5.129823 8.900035 0.000000 24 C 7.838333 2.544364 9.852564 0.000000 25 C 2.099205 7.726608 5.714579 7.954425 0.000000 26 C 8.875942 3.033853 11.155522 1.407329 9.063037 27 C 8.001309 3.787499 9.818297 1.406721 7.761703 28 C 9.906634 4.420288 12.263366 2.432160 9.877568 29 C 9.128244 4.971501 11.055327 2.432748 8.693520 30 C 10.027793 5.233394 12.225441 2.812985 9.715127 31 C 11.249091 6.641117 13.498504 4.244441 10.784160 32 H 4.989929 4.226914 4.861247 5.705583 6.084159 33 H 3.204465 3.880119 6.150094 4.678748 3.884431 34 H 2.655006 4.679437 5.113997 6.091688 4.152823 35 H 6.455662 4.891439 5.748332 4.940961 6.582761 36 H 6.208048 5.794528 4.341366 6.430635 6.653090 37 H 7.054631 4.629033 5.957220 5.383773 7.647086 38 H 3.702219 5.725645 5.152440 5.656184 3.169585 39 H 4.720135 7.344021 3.376327 7.484939 4.333940 40 H 5.113193 8.550840 2.165306 10.020328 6.412798 41 H 5.821045 9.491565 2.147126 9.899213 5.615818 42 H 1.080712 7.014852 5.213975 8.232189 3.158063 43 H 7.691057 1.079840 9.873241 2.951857 8.542325 44 H 3.144079 8.542269 6.316882 8.513547 1.081195 45 H 9.028798 2.735593 11.396884 2.167921 9.443004 46 H 7.408240 4.055292 8.919092 2.150478 7.064568 47 H 10.753134 5.077761 13.250774 3.414148 10.783628 48 H 9.452379 5.912825 11.209052 3.415005 8.791330 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727245 3.727660 2.459369 2.459159 1.431456 32 H 6.831094 6.161179 8.101647 7.543433 8.420629 33 H 5.753353 4.996642 6.856516 6.232966 7.070479 34 H 7.117450 6.553275 8.336142 7.858562 8.671272 35 H 6.285742 4.731325 7.230811 5.922875 7.081822 36 H 7.731105 6.403114 8.795965 7.649491 8.767259 37 H 6.553379 5.577587 7.656668 6.836421 7.786928 38 H 6.978569 5.313209 7.832451 6.386273 7.580575 39 H 8.873560 7.092500 9.763127 8.170067 9.456374 40 H 11.188951 10.286264 12.429125 11.619896 12.634267 41 H 11.280957 9.559433 12.219594 10.643052 11.935795 42 H 9.202405 8.555619 10.313703 9.739115 10.565287 43 H 2.923090 4.331293 4.262423 5.333450 5.311660 44 H 9.619008 8.171100 10.320185 8.979579 10.031906 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388653 3.254066 0.000000 34 H 10.032341 2.624860 1.777951 0.000000 35 H 8.326796 3.063758 4.292649 4.775903 0.000000 36 H 10.050977 2.499848 4.737040 4.549339 1.775347 37 H 9.100886 2.477793 4.869343 4.902253 1.773624 38 H 8.747113 4.050809 2.622790 3.475662 3.514575 39 H 10.606981 4.337888 4.556502 4.591382 3.577396 40 H 13.994418 4.506909 6.160131 4.655469 6.452728 41 H 13.083782 5.824419 6.625309 6.122562 5.582443 42 H 11.833035 4.954422 3.585633 2.555269 6.887912 43 H 6.648868 5.159641 4.729061 5.470211 5.943574 44 H 11.002403 7.017005 4.781248 5.205418 7.182524 45 H 4.589097 6.864600 5.938988 7.127572 6.753805 46 H 4.603559 5.596210 4.531629 6.060872 3.866289 47 H 2.682170 8.978482 7.733158 9.167179 8.252441 48 H 2.681942 8.070514 6.732326 8.385595 6.132751 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017938 4.842659 0.000000 39 H 3.204971 4.743472 2.432442 0.000000 40 H 4.946780 6.149025 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793019 2.499071 4.304686 42 H 6.468384 7.230151 4.530895 5.380108 4.748433 43 H 6.824782 5.582168 6.726591 8.406969 9.393167 44 H 7.344263 8.397223 3.696192 4.729226 7.238659 45 H 8.043400 6.772397 7.496463 9.374172 11.223455 46 H 5.569965 4.956304 4.421217 6.082922 9.538028 47 H 9.782931 8.574598 8.855630 10.817110 13.327628 48 H 7.892339 7.242892 6.477877 8.146331 11.963417 41 42 43 44 45 41 H 0.000000 42 H 6.270299 0.000000 43 H 10.538376 7.691170 0.000000 44 H 5.900963 4.174074 9.359448 0.000000 45 H 11.715398 9.233236 2.257573 10.081056 0.000000 46 H 8.547030 8.025095 4.805810 7.450676 4.302911 47 H 13.267602 11.113065 4.708481 11.232128 2.452896 48 H 10.589189 10.151747 6.355259 8.959563 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620739 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2284327228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2427 773. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000000683 -0.000003341 -0.000002462 2 9 0.000000440 -0.000002851 -0.000000870 3 9 0.000000062 0.000000851 -0.000000174 4 8 -0.000000216 0.000001648 0.000000674 5 7 -0.000000008 -0.000001343 0.000003048 6 7 0.000000415 -0.000000042 -0.000001535 7 7 -0.000000594 0.000000185 0.000004365 8 7 -0.000000479 -0.000001427 0.000005660 9 7 -0.000000487 0.000003430 0.000000018 10 6 -0.000000027 0.000000057 0.000000088 11 6 0.000000379 -0.000000630 -0.000001865 12 6 -0.000000016 -0.000001463 0.000001435 13 6 0.000000132 0.000000144 0.000000135 14 6 0.000000211 0.000001104 -0.000003100 15 6 0.000000161 -0.000001132 -0.000001596 16 6 0.000000012 -0.000001289 -0.000000273 17 6 -0.000000258 0.000001877 0.000000281 18 6 0.000000347 -0.000001075 -0.000001646 19 6 0.000000279 -0.000001032 -0.000000565 20 6 -0.000000424 0.000002041 0.000000300 21 6 -0.000000161 -0.000002320 0.000004139 22 6 0.000000622 -0.000002678 -0.000002189 23 6 -0.000000189 0.000000558 -0.000000067 24 6 0.000000114 -0.000000074 -0.000001287 25 6 -0.000000650 0.000000073 0.000005643 26 6 0.000000115 -0.000000939 -0.000001532 27 6 -0.000000176 0.000001624 -0.000000570 28 6 0.000000107 -0.000000051 -0.000000999 29 6 -0.000000468 0.000002608 -0.000000505 30 6 -0.000000197 0.000001746 -0.000000613 31 6 0.000000043 0.000002813 -0.000000413 32 1 0.000000446 -0.000001595 -0.000002269 33 1 0.000000051 -0.000001705 0.000001517 34 1 0.000000249 -0.000002873 0.000000997 35 1 0.000000017 0.000002235 -0.000002701 36 1 0.000000135 0.000001507 -0.000003209 37 1 0.000000413 0.000000692 -0.000004465 38 1 -0.000000482 0.000001585 0.000001931 39 1 -0.000000408 0.000002970 0.000000642 40 1 0.000000379 -0.000002168 -0.000000886 41 1 -0.000000463 0.000003352 0.000000580 42 1 -0.000000017 -0.000003643 0.000003913 43 1 0.000000655 -0.000003838 -0.000002327 44 1 -0.000000877 0.000001076 0.000006651 45 1 0.000000551 -0.000002308 -0.000001952 46 1 -0.000000235 0.000002341 -0.000000593 47 1 0.000000282 -0.000000699 -0.000001338 48 1 -0.000000469 0.000003997 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000058 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -4.09D-11 DEPred=-2.23D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.11D-04 DXMaxT set to 9.35D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00241 0.00325 0.00333 0.00521 Eigenvalues --- 0.00714 0.00962 0.01379 0.01414 0.01471 Eigenvalues --- 0.01727 0.01745 0.01883 0.02000 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02132 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02255 0.02400 Eigenvalues --- 0.02444 0.02543 0.02908 0.03752 0.04141 Eigenvalues --- 0.04796 0.04913 0.05306 0.05506 0.05604 Eigenvalues --- 0.05619 0.05740 0.05846 0.06240 0.07041 Eigenvalues --- 0.07938 0.08255 0.08337 0.09416 0.12679 Eigenvalues --- 0.14151 0.15131 0.15665 0.15958 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16011 Eigenvalues --- 0.16022 0.16066 0.16141 0.16287 0.17041 Eigenvalues --- 0.17865 0.18923 0.19557 0.20054 0.21975 Eigenvalues --- 0.22419 0.22757 0.23035 0.23871 0.23981 Eigenvalues --- 0.24141 0.24316 0.24824 0.24975 0.24995 Eigenvalues --- 0.25095 0.25566 0.25782 0.25997 0.26295 Eigenvalues --- 0.26841 0.27604 0.28473 0.28780 0.30380 Eigenvalues --- 0.31109 0.31742 0.33127 0.34242 0.34424 Eigenvalues --- 0.34537 0.34661 0.34689 0.34831 0.35091 Eigenvalues --- 0.35380 0.35437 0.35462 0.35534 0.35576 Eigenvalues --- 0.35626 0.35655 0.35738 0.35923 0.36104 Eigenvalues --- 0.36326 0.40655 0.41053 0.41231 0.41422 Eigenvalues --- 0.41959 0.42554 0.43854 0.44149 0.45100 Eigenvalues --- 0.45684 0.46138 0.46279 0.46870 0.47099 Eigenvalues --- 0.47178 0.48047 0.48664 0.49203 0.50543 Eigenvalues --- 0.51174 0.53194 0.53688 0.54657 0.59148 Eigenvalues --- 0.63218 0.63542 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.28902878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45960 0.54040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 0.00000 0.00000 2.59823 R33 2.78599 -0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 -0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A16 1.97975 0.00000 -0.00000 0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 -0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09023 0.00000 -0.00000 0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 -0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 -0.00000 -0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 -0.00000 0.00000 -0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A55 2.14360 -0.00000 -0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 0.00000 0.00000 -0.00000 0.00000 2.21039 A57 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A58 2.10398 -0.00000 -0.00000 -0.00000 -0.00000 2.10398 A59 2.25215 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 0.00000 -0.00000 0.00000 -0.00000 2.13033 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08908 -0.00000 -0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 0.00000 -0.00000 -0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 -0.00000 0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15707 -0.00000 -0.00000 0.00000 -0.00000 2.15707 A69 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07091 -0.00000 -0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A74 2.09646 -0.00000 -0.00000 0.00000 -0.00000 2.09646 A75 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A77 2.09275 -0.00000 -0.00000 0.00000 -0.00000 2.09275 A78 2.09230 -0.00000 -0.00000 0.00000 0.00000 2.09230 A79 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A81 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A82 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A83 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11227 -0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00334 -0.00000 -0.00000 -0.00000 -0.00000 -0.00334 D4 3.13676 0.00000 0.00001 0.00000 0.00001 3.13676 D5 -2.79930 -0.00000 -0.00000 -0.00000 -0.00000 -2.79930 D6 -0.72176 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.700077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764232 -1.779764 2.571909 2 9 0 -3.577708 -1.139366 1.743049 3 9 0 -7.049504 -1.127876 -1.420557 4 8 0 -0.882477 0.274251 -1.279854 5 7 0 -2.122191 2.064591 0.712247 6 7 0 1.551516 -1.020714 0.240342 7 7 0 -1.799297 2.770915 -0.407644 8 7 0 -3.447510 3.818521 0.734519 9 7 0 8.667939 0.997621 -1.656665 10 6 0 -1.573667 -0.217529 -0.146150 11 6 0 -0.893200 -1.575579 0.259519 12 6 0 -1.443130 0.809666 1.014588 13 6 0 -3.058502 -0.466906 -0.481499 14 6 0 -0.817708 -2.546646 -0.933213 15 6 0 0.479841 -1.401621 0.870010 16 6 0 -3.987538 -0.910934 0.464913 17 6 0 -3.547703 -0.259343 -1.777332 18 6 0 2.666002 -0.992344 1.062347 19 6 0 -5.327032 -1.140640 0.184146 20 6 0 -4.884648 -0.475750 -2.111477 21 6 0 -3.105077 2.705775 1.373526 22 6 0 2.426249 -1.373289 2.361504 23 6 0 -5.752023 -0.912995 -1.119108 24 6 0 3.961061 -0.571657 0.497227 25 6 0 -2.625337 3.807702 -0.347599 26 6 0 5.140632 -0.577294 1.264791 27 6 0 4.032758 -0.150754 -0.843133 28 6 0 6.350601 -0.175347 0.717319 29 6 0 5.237992 0.253162 -1.402084 30 6 0 6.408460 0.244216 -0.624144 31 6 0 7.654368 0.659530 -1.193615 32 1 0 -1.532754 -2.017333 1.027974 33 1 0 -0.384675 1.023913 1.175150 34 1 0 -1.874309 0.421568 1.936255 35 1 0 -0.168715 -2.145034 -1.712410 36 1 0 -1.810745 -2.717948 -1.355532 37 1 0 -0.414589 -3.508332 -0.604843 38 1 0 -1.072683 1.231615 -1.347256 39 1 0 -2.850950 0.074004 -2.536569 40 1 0 -6.007273 -1.483033 0.954163 41 1 0 -5.250579 -0.311565 -3.118354 42 1 0 -3.526888 2.336730 2.297549 43 1 0 3.115756 -1.435885 3.190187 44 1 0 -2.626821 4.576626 -1.107688 45 1 0 5.120037 -0.900930 2.299514 46 1 0 3.128129 -0.144106 -1.438742 47 1 0 7.251970 -0.185260 1.320037 48 1 0 5.279288 0.576183 -2.436541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466493 0.000000 3 F 8.798819 4.697010 0.000000 4 O 4.665479 4.289583 6.325977 0.000000 5 N 5.154497 3.666937 6.246528 2.951385 0.000000 6 N 2.575301 5.346134 8.760572 3.148373 4.820573 7 N 6.013160 4.804011 6.617495 2.799043 1.362831 8 N 7.242621 5.061100 6.487338 4.816528 2.198463 9 N 9.384204 12.887228 15.862267 9.585181 11.098517 10 C 3.910779 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397123 2.406585 3.868620 12 C 3.742037 2.980907 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951302 14 C 3.921290 4.093948 6.409812 2.842853 5.066825 15 C 1.766445 4.158687 7.874812 3.047354 4.337059 16 C 5.270067 1.361533 3.602458 3.753702 3.520574 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282426 10.028671 4.436425 5.691591 19 C 6.573688 2.343142 2.354176 4.888689 4.563267 20 C 7.452811 4.123814 2.364158 4.155896 4.696586 21 C 6.043817 3.891663 6.169463 4.229974 1.347023 22 C 1.723888 6.040257 10.205592 5.188597 5.935265 23 C 7.538996 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662075 11.190166 5.228139 6.633399 25 C 7.157686 5.454476 6.714494 4.048696 2.101158 26 C 4.723067 8.749520 12.494545 6.593799 7.748125 27 C 4.999944 8.098449 11.140230 4.952867 6.723864 28 C 6.100916 10.027600 13.602964 7.517197 8.763877 29 C 6.319805 9.462957 12.364876 6.121726 7.869178 30 C 6.794745 10.355745 13.551152 7.320425 8.824495 31 C 8.222122 11.748172 14.813851 8.545969 10.059205 32 H 2.777826 2.337519 6.100899 3.316668 4.136330 33 H 3.336394 3.898429 7.469126 2.614736 2.077559 34 H 3.494541 2.318494 6.360158 3.368797 2.063774 35 H 4.399909 4.957096 6.961685 2.559199 5.236027 36 H 4.789101 3.900677 5.475140 3.133794 5.219712 37 H 3.803855 4.596729 7.096060 3.870722 5.975626 38 H 5.272809 4.631057 6.426115 0.978401 2.457004 39 H 6.527062 4.507280 4.507533 2.343996 3.879218 40 H 6.968387 2.577447 2.617571 5.860239 5.266690 41 H 8.409081 5.207398 2.604805 4.775309 5.486933 42 H 5.952689 3.520412 6.183578 4.903523 2.135513 43 H 2.455643 6.854530 11.166304 6.236320 6.769756 44 H 8.089645 6.457821 7.224912 4.645730 3.142791 45 H 4.451920 8.718789 12.727457 7.086826 7.985211 46 H 4.934441 7.488831 10.225084 4.035496 6.088592 47 H 6.797086 10.879852 14.592174 8.552182 9.659510 48 H 7.142884 9.942759 12.487400 6.276659 8.179983 6 7 8 9 10 6 N 0.000000 7 N 5.101401 0.000000 8 N 6.975147 2.262437 0.000000 9 N 7.636477 10.689605 12.667255 0.000000 10 C 3.249808 3.008336 4.536140 10.423470 0.000000 11 C 2.506966 4.489780 5.987190 10.085063 1.572228 12 C 3.594114 2.448692 3.626180 10.459667 1.555469 13 C 4.698939 3.474843 4.471567 11.875827 1.542525 14 C 3.052691 5.432880 7.086080 10.151981 2.572105 15 C 1.300023 4.923101 6.533936 8.898618 2.579059 16 C 5.544692 4.371014 4.767815 12.973233 2.584759 17 C 5.536491 3.757051 4.790449 12.280734 2.561117 18 C 1.385126 6.021784 7.786329 6.883040 4.476114 19 C 6.879823 5.300508 5.331865 14.276553 3.879301 20 C 6.874027 4.792000 5.348440 13.640025 3.858987 21 C 6.070806 2.209495 1.328079 12.276146 3.633227 22 C 2.321378 6.534359 8.006436 7.792663 4.860394 23 C 7.429764 5.449900 5.579781 14.555917 4.346145 24 C 2.464457 6.721109 8.614923 5.408936 5.583238 25 C 6.411348 1.326979 1.359067 11.711033 4.165223 26 C 3.758706 7.884805 9.662327 4.843259 6.870370 27 C 2.843819 6.537482 8.613857 4.844120 5.649977 28 C 4.896260 8.738812 10.580844 3.518765 7.971284 29 C 4.232071 7.539989 9.628852 3.519029 6.942450 30 C 5.092866 8.590597 10.571744 2.595951 8.009746 31 C 6.490319 9.718409 11.702505 1.164495 9.328614 32 H 3.335617 5.005933 6.148951 10.970478 2.149311 33 H 2.967019 2.749256 4.169526 9.485235 2.168114 34 H 4.085656 3.319476 3.931720 11.152574 2.198919 35 H 2.834878 5.341139 7.232009 9.379011 2.853478 36 H 4.090504 5.570120 7.054980 11.122003 2.787634 37 H 3.281486 6.433137 8.042094 10.193246 3.518983 38 H 3.805244 1.944295 4.082361 9.748344 1.947732 39 H 5.318962 3.593275 5.007724 11.589310 2.725903 40 H 7.606482 6.136583 5.891273 15.110655 4.740153 41 H 7.619201 5.362926 5.929021 14.056160 4.728903 42 H 6.426097 3.239005 2.155242 12.889640 4.038686 43 H 3.364640 7.402655 8.758741 7.761486 5.882705 44 H 7.113783 2.106051 2.154526 11.860955 5.001761 45 H 4.121757 8.287843 9.905821 5.643000 7.159189 46 H 2.464442 5.817219 7.979004 5.660435 4.876789 47 H 5.861646 9.677256 11.439054 3.502132 8.946654 48 H 4.859225 7.683726 9.834907 3.502681 7.269035 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930637 3.090392 0.000000 15 C 1.512680 2.934026 3.901300 2.499265 0.000000 16 C 3.171572 3.120355 1.398558 3.831205 4.512466 17 C 3.595501 3.656067 1.400564 3.660213 4.953214 18 C 3.694944 4.487146 5.952268 4.305154 2.232443 19 C 4.455751 4.424706 2.458298 4.853797 5.853058 20 C 4.771048 4.823756 2.447797 4.713482 6.206789 21 C 4.946049 2.546788 3.675485 6.175842 5.475021 22 C 3.934209 4.642366 6.243932 4.770239 2.452317 23 C 5.093897 5.107521 2.803675 5.201041 6.559837 24 C 4.962681 5.601874 7.088240 5.365013 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197924 6.732917 8.383765 6.649164 4.749562 27 C 5.245095 5.861645 7.107510 5.410678 4.137964 28 C 7.392082 7.861352 9.489646 7.728646 5.999407 29 C 6.610350 7.126527 8.378412 6.688069 5.526366 30 C 7.576724 8.040686 9.494705 7.752544 6.331651 31 C 8.953670 9.362861 10.795441 9.062198 7.744722 32 H 1.093024 2.828452 2.647686 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169125 2.593012 34 H 2.786148 1.089039 2.835002 4.261519 3.162739 35 H 2.176617 4.217927 3.561197 1.090703 2.764450 36 H 2.180662 4.265756 2.718092 1.092621 3.454351 37 H 2.170651 4.724993 4.031844 1.093240 2.722761 38 H 3.239488 2.427669 2.752814 3.809423 3.776312 39 H 3.791045 3.890228 2.135175 3.684105 4.987627 40 H 5.161864 5.107986 3.433495 5.623614 6.488170 41 H 5.656369 5.730186 3.432540 5.424092 7.066327 42 H 5.137708 2.884434 3.975283 6.451731 5.662774 43 H 4.967902 5.528035 7.248563 5.805889 3.511758 44 H 6.536385 4.482763 5.100556 7.351485 7.021543 45 H 6.385589 6.903067 8.649331 6.958141 4.881147 46 H 4.593940 5.274933 6.268566 4.647299 3.731637 47 H 8.330755 8.757165 10.470468 8.704768 6.895201 48 H 7.070957 7.560140 8.627223 7.013232 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680804 6.871040 0.000000 19 C 1.387746 2.791073 8.042500 0.000000 20 C 2.762603 1.394957 8.206847 2.430569 0.000000 21 C 3.832087 4.349223 6.861360 4.598545 5.043234 22 C 6.704288 7.352478 1.374921 8.056573 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955902 7.851923 1.474285 9.310769 9.222857 25 C 4.978081 4.408600 7.281940 5.662861 5.154000 26 C 9.169220 9.211013 2.517349 10.538365 10.579023 27 C 8.161740 7.638580 2.491415 9.467885 9.013015 28 C 10.367348 10.208171 3.789828 11.729585 11.589786 29 C 9.484260 8.808627 3.773571 10.773975 10.173612 30 C 10.516520 10.035367 4.287112 11.844531 11.413360 31 C 11.863854 11.254841 5.718553 13.177844 12.623717 32 H 2.750840 3.875602 4.322191 3.984618 4.844360 33 H 4.150746 4.513163 3.658503 5.485825 5.770673 34 H 2.899335 4.129723 4.835006 4.175126 5.123617 35 H 4.565868 3.870091 4.130810 5.586946 5.018544 36 H 3.364186 3.039684 5.372626 4.150034 3.879147 37 H 4.544977 4.663375 4.312744 5.510042 5.607845 38 H 4.046091 2.921240 4.972922 5.106101 4.246198 39 H 3.357206 1.083064 6.672785 3.874098 2.149153 40 H 2.155456 3.874011 8.687817 1.082999 3.416585 41 H 3.846339 2.168145 8.978528 3.405836 1.083819 42 H 3.757402 4.831634 7.138651 4.449617 5.403061 43 H 7.626235 8.394175 2.219620 8.966834 9.645514 44 H 5.868385 4.968203 7.983511 6.453457 5.624222 45 H 9.290521 9.600105 2.749769 10.661777 10.942181 46 H 7.405717 6.685406 2.681141 8.666983 8.047804 47 H 11.295325 11.235307 4.663571 12.666266 12.615751 48 H 9.823646 8.890919 4.640233 11.059363 10.223396 21 22 23 24 25 21 C 0.000000 22 C 6.943373 0.000000 23 C 5.129819 8.900036 0.000000 24 C 7.838352 2.544364 9.852565 0.000000 25 C 2.099205 7.726605 5.714576 7.954442 0.000000 26 C 8.875927 3.033853 11.155518 1.407329 9.063016 27 C 8.001376 3.787500 9.818305 1.406721 7.761775 28 C 9.906630 4.420288 12.263363 2.432160 9.877560 29 C 9.128314 4.971503 11.055334 2.432748 8.693597 30 C 10.027828 5.233395 12.225443 2.812985 9.715163 31 C 11.249132 6.641118 13.498507 4.244441 10.784204 32 H 4.989925 4.226913 4.861250 5.705583 6.084158 33 H 3.204466 3.880116 6.150094 4.678765 3.884432 34 H 2.655005 4.679438 5.113997 6.091703 4.152822 35 H 6.455662 4.891442 5.748326 4.940957 6.582763 36 H 6.208045 5.794530 4.341362 6.430632 6.653090 37 H 7.054629 4.629037 5.957217 5.383765 7.647087 38 H 3.702219 5.725640 5.152438 5.656190 3.169585 39 H 4.720131 7.344018 3.376327 7.484937 4.333935 40 H 5.113190 8.550844 2.165306 10.020333 6.412796 41 H 5.821040 9.491564 2.147126 9.899211 5.615812 42 H 1.080712 7.014853 5.213970 8.232208 3.158063 43 H 7.691057 1.079840 9.873243 2.951858 8.542323 44 H 3.144079 8.542265 6.316879 8.513563 1.081195 45 H 9.028747 2.735592 11.396877 2.167922 9.442946 46 H 7.408341 4.055293 8.919106 2.150477 7.064683 47 H 10.753109 5.077761 13.250768 3.414148 10.783596 48 H 9.452479 5.912826 11.209063 3.415005 8.791444 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161176 8.101648 7.543430 8.420628 33 H 5.753339 4.996701 6.856513 6.233023 7.070507 34 H 7.117442 6.553319 8.336141 7.858606 8.671295 35 H 6.285754 4.731297 7.230818 5.922848 7.081813 36 H 7.731115 6.403091 8.795971 7.649468 8.767250 37 H 6.553396 5.577545 7.656676 6.836381 7.786911 38 H 6.978555 5.313249 7.832443 6.386313 7.580591 39 H 8.873551 7.092509 9.763120 8.170076 9.456374 40 H 11.188951 10.286275 12.429126 11.619907 12.634273 41 H 11.280950 9.559437 12.219587 10.643055 11.935793 42 H 9.202392 8.555683 10.313702 9.739182 10.565323 43 H 2.923089 4.331296 4.262424 5.333453 5.311663 44 H 9.618985 8.171175 10.320174 8.979660 10.031943 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388684 3.254064 0.000000 34 H 10.032367 2.624857 1.777951 0.000000 35 H 8.326785 3.063759 4.292653 4.775904 0.000000 36 H 10.050967 2.499848 4.737041 4.549337 1.775347 37 H 9.100867 2.477794 4.869345 4.902253 1.773624 38 H 8.747131 4.050809 2.622791 3.475662 3.514578 39 H 10.606982 4.337892 4.556501 4.591382 3.577395 40 H 13.994425 4.506910 6.160132 4.655470 6.452721 41 H 13.083780 5.824423 6.625308 6.122561 5.582439 42 H 11.833077 4.954418 3.585634 2.555268 6.887911 43 H 6.648871 5.159640 4.729059 5.470212 5.943576 44 H 11.002448 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938945 7.127541 6.753831 46 H 4.603559 5.596204 4.531720 6.060939 3.866237 47 H 2.682171 8.978484 7.733139 9.167166 8.252455 48 H 2.681942 8.070509 6.732403 8.385655 6.132710 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017942 4.842661 0.000000 39 H 3.204977 4.743475 2.432439 0.000000 40 H 4.946772 6.149020 6.084079 4.957010 0.000000 41 H 4.553095 6.318533 4.793016 2.499071 4.304686 42 H 6.468379 7.230148 4.530895 5.380104 4.748430 43 H 6.824782 5.582170 6.726587 8.406966 9.393171 44 H 7.344265 8.397224 3.696191 4.729222 7.238657 45 H 8.043423 6.772438 7.496431 9.374158 11.223450 46 H 5.569925 4.956234 4.421289 6.082942 9.538044 47 H 9.782944 8.574620 8.855611 10.817099 13.327625 48 H 7.892304 7.242833 6.477938 8.146347 11.963432 41 42 43 44 45 41 H 0.000000 42 H 6.270294 0.000000 43 H 10.538375 7.691173 0.000000 44 H 5.900957 4.174074 9.359445 0.000000 45 H 11.715388 9.233188 2.257570 10.080995 0.000000 46 H 8.547039 8.025190 4.805813 7.450795 4.302911 47 H 13.267592 11.113044 4.708481 11.232093 2.452895 48 H 10.589196 10.151841 6.355263 8.959685 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620737 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2279620529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2410 724. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000786 -0.000003308 -0.000002297 2 9 0.000000444 -0.000002842 -0.000000909 3 9 0.000000105 0.000000855 -0.000000177 4 8 -0.000000238 0.000001591 0.000000589 5 7 -0.000000022 -0.000001239 0.000002972 6 7 0.000000622 0.000000012 -0.000001625 7 7 -0.000000610 0.000000008 0.000004556 8 7 -0.000000552 -0.000001245 0.000005657 9 7 -0.000000338 0.000003494 -0.000000045 10 6 0.000000105 0.000000102 0.000000106 11 6 0.000000208 -0.000000576 -0.000001955 12 6 -0.000000150 -0.000001265 0.000001455 13 6 0.000000141 0.000000110 0.000000257 14 6 0.000000211 0.000001058 -0.000003125 15 6 0.000000143 -0.000001186 -0.000001611 16 6 -0.000000106 -0.000001366 -0.000000152 17 6 -0.000000364 0.000001873 0.000000080 18 6 0.000000355 -0.000001091 -0.000001397 19 6 0.000000254 -0.000000992 -0.000000717 20 6 -0.000000508 0.000002009 0.000000345 21 6 0.000000061 -0.000002618 0.000004148 22 6 0.000000594 -0.000002718 -0.000002359 23 6 -0.000000106 0.000000573 0.000000021 24 6 0.000000115 -0.000000106 -0.000001280 25 6 -0.000000642 0.000000090 0.000005559 26 6 0.000000075 -0.000000963 -0.000001573 27 6 -0.000000138 0.000001656 -0.000000565 28 6 0.000000121 -0.000000077 -0.000001076 29 6 -0.000000404 0.000002631 -0.000000468 30 6 -0.000000068 0.000001788 -0.000000668 31 6 -0.000000361 0.000002688 -0.000000239 32 1 0.000000408 -0.000001619 -0.000002249 33 1 0.000000050 -0.000001701 0.000001529 34 1 0.000000256 -0.000002910 0.000001014 35 1 0.000000046 0.000002266 -0.000002721 36 1 0.000000122 0.000001516 -0.000003197 37 1 0.000000416 0.000000711 -0.000004453 38 1 -0.000000435 0.000001576 0.000001941 39 1 -0.000000373 0.000002957 0.000000648 40 1 0.000000414 -0.000002157 -0.000000881 41 1 -0.000000444 0.000003355 0.000000585 42 1 -0.000000038 -0.000003609 0.000003921 43 1 0.000000640 -0.000003798 -0.000002392 44 1 -0.000000887 0.000001101 0.000006631 45 1 0.000000526 -0.000002330 -0.000001955 46 1 -0.000000213 0.000002384 -0.000000597 47 1 0.000000268 -0.000000716 -0.000001333 48 1 -0.000000490 0.000004027 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000073 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 1.91D-11 DEPred=-1.70D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00240 0.00310 0.00325 0.00521 Eigenvalues --- 0.00719 0.00961 0.01386 0.01425 0.01476 Eigenvalues --- 0.01723 0.01747 0.01885 0.02000 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02256 0.02402 Eigenvalues --- 0.02444 0.02545 0.02916 0.03754 0.04077 Eigenvalues --- 0.04780 0.04894 0.05300 0.05503 0.05559 Eigenvalues --- 0.05619 0.05732 0.05863 0.06249 0.07046 Eigenvalues --- 0.07954 0.08277 0.08334 0.09415 0.12645 Eigenvalues --- 0.14068 0.15101 0.15588 0.15963 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16022 0.16062 0.16138 0.16285 0.17061 Eigenvalues --- 0.17877 0.18899 0.19520 0.20000 0.21966 Eigenvalues --- 0.22414 0.22751 0.22956 0.23832 0.23971 Eigenvalues --- 0.24136 0.24311 0.24826 0.24957 0.24994 Eigenvalues --- 0.25094 0.25572 0.25783 0.26023 0.26260 Eigenvalues --- 0.26790 0.27662 0.28465 0.28775 0.30232 Eigenvalues --- 0.31226 0.31704 0.33378 0.34233 0.34425 Eigenvalues --- 0.34537 0.34668 0.34686 0.34816 0.35086 Eigenvalues --- 0.35336 0.35436 0.35458 0.35534 0.35583 Eigenvalues --- 0.35635 0.35658 0.35719 0.35922 0.36083 Eigenvalues --- 0.36371 0.40663 0.41030 0.41275 0.41404 Eigenvalues --- 0.41963 0.42554 0.43843 0.44292 0.45096 Eigenvalues --- 0.45662 0.46114 0.46275 0.46845 0.47108 Eigenvalues --- 0.47180 0.48049 0.48688 0.49376 0.50324 Eigenvalues --- 0.51161 0.53066 0.53680 0.54688 0.59200 Eigenvalues --- 0.63082 0.63496 1.25372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.65060241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36394 0.63606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59823 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 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D115 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.520566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779739 2.571920 2 9 0 -3.577712 -1.139367 1.743048 3 9 0 -7.049496 -1.127893 -1.420572 4 8 0 -0.882474 0.274258 -1.279845 5 7 0 -2.122202 2.064595 0.712249 6 7 0 1.551519 -1.020708 0.240348 7 7 0 -1.799304 2.770921 -0.407639 8 7 0 -3.447534 3.818516 0.734508 9 7 0 8.667945 0.997595 -1.656680 10 6 0 -1.573667 -0.217524 -0.146144 11 6 0 -0.893197 -1.575571 0.259529 12 6 0 -1.443138 0.809674 1.014593 13 6 0 -3.058500 -0.466905 -0.481499 14 6 0 -0.817704 -2.546641 -0.933200 15 6 0 0.479843 -1.401608 0.870019 16 6 0 -3.987538 -0.910936 0.464910 17 6 0 -3.547697 -0.259345 -1.777333 18 6 0 2.666005 -0.992335 1.062352 19 6 0 -5.327030 -1.140649 0.184138 20 6 0 -4.884639 -0.475758 -2.111484 21 6 0 -3.105099 2.705773 1.373518 22 6 0 2.426252 -1.373269 2.361512 23 6 0 -5.752016 -0.913006 -1.119118 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625351 3.807702 -0.347602 26 6 0 5.140644 -0.577332 1.264778 27 6 0 4.032753 -0.150721 -0.843123 28 6 0 6.350613 -0.175392 0.717302 29 6 0 5.237987 0.253189 -1.402078 30 6 0 6.408464 0.244204 -0.624151 31 6 0 7.654373 0.659511 -1.193626 32 1 0 -1.532751 -2.017324 1.027985 33 1 0 -0.384684 1.023924 1.175159 34 1 0 -1.874319 0.421575 1.936260 35 1 0 -0.168712 -2.145030 -1.712399 36 1 0 -1.810740 -2.717948 -1.355518 37 1 0 -0.414582 -3.508325 -0.604827 38 1 0 -1.072684 1.231622 -1.347249 39 1 0 -2.850942 0.074005 -2.536569 40 1 0 -6.007272 -1.483044 0.954152 41 1 0 -5.250567 -0.311575 -3.118363 42 1 0 -3.526915 2.336725 2.297538 43 1 0 3.115759 -1.435858 3.190195 44 1 0 -2.626833 4.576626 -1.107692 45 1 0 5.120056 -0.900997 2.299491 46 1 0 3.128117 -0.144044 -1.438722 47 1 0 7.251990 -0.185335 1.320009 48 1 0 5.279278 0.576234 -2.436528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666937 6.246529 2.951384 0.000000 6 N 2.575302 5.346139 8.760570 3.148372 4.820582 7 N 6.013153 4.804013 6.617499 2.799043 1.362831 8 N 7.242620 5.061097 6.487330 4.816525 2.198463 9 N 9.384204 12.887237 15.862263 9.585182 11.098539 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742034 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152927 2.433468 2.951302 14 C 3.921292 4.093943 6.409806 2.842856 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520574 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436423 5.691601 19 C 6.573693 2.343142 2.354176 4.888689 4.563267 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043817 3.891659 6.169457 4.229971 1.347023 22 C 1.723889 6.040264 10.205594 5.188592 5.935268 23 C 7.538999 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662083 11.190165 5.228138 6.633414 25 C 7.157681 5.454475 6.714494 4.048694 2.101158 26 C 4.723067 8.749535 12.494548 6.593805 7.748161 27 C 4.999943 8.098449 11.140222 4.952857 6.723859 28 C 6.100916 10.027615 13.602966 7.517203 8.763913 29 C 6.319804 9.462959 12.364868 6.121718 7.869178 30 C 6.794745 10.355753 13.551148 7.320425 8.824515 31 C 8.222122 11.748181 14.813847 8.545970 10.059226 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336388 3.898429 7.469126 2.614735 2.077559 34 H 3.494541 2.318495 6.360159 3.368797 2.063774 35 H 4.399911 4.957091 6.961675 2.559202 5.236028 36 H 4.789102 3.900669 5.475131 3.133800 5.219711 37 H 3.803859 4.596725 7.096054 3.870725 5.975625 38 H 5.272804 4.631057 6.426116 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343997 3.879217 40 H 6.968393 2.577447 2.617571 5.860240 5.266691 41 H 8.409082 5.207398 2.604805 4.775310 5.486933 42 H 5.952691 3.520406 6.183567 4.903520 2.135513 43 H 2.455644 6.854539 11.166307 6.236315 6.769758 44 H 8.089640 6.457822 7.224913 4.645729 3.142791 45 H 4.451920 8.718809 12.727464 7.086836 7.985260 46 H 4.934440 7.488824 10.225072 4.035476 6.088564 47 H 6.797086 10.879871 14.592179 8.552191 9.659557 48 H 7.142883 9.942757 12.487388 6.276646 8.179970 6 7 8 9 10 6 N 0.000000 7 N 5.101406 0.000000 8 N 6.975157 2.262437 0.000000 9 N 7.636477 10.689625 12.667289 0.000000 10 C 3.249811 3.008337 4.536137 10.423476 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459685 1.555469 13 C 4.698940 3.474845 4.471561 11.875829 1.542525 14 C 3.052688 5.432883 7.086077 10.151973 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371016 4.767809 12.973237 2.584760 17 C 5.536489 3.757054 4.790441 12.280731 2.561117 18 C 1.385126 6.021789 7.786342 6.883040 4.476116 19 C 6.879824 5.300512 5.331859 14.276554 3.879301 20 C 6.874025 4.792004 5.348432 13.640020 3.858987 21 C 6.070817 2.209495 1.328079 12.276177 3.633224 22 C 2.321378 6.534357 8.006443 7.792663 4.860395 23 C 7.429763 5.449904 5.579773 14.555914 4.346145 24 C 2.464456 6.721119 8.614943 5.408936 5.583242 25 C 6.411355 1.326979 1.359067 11.711059 4.165221 26 C 3.758704 7.884837 9.662374 4.843260 6.870381 27 C 2.843819 6.537471 8.613853 4.844121 5.649973 28 C 4.896259 8.738844 10.580893 3.518766 7.971295 29 C 4.232071 7.539983 9.628855 3.519030 6.942447 30 C 5.092865 8.590613 10.571772 2.595952 8.009751 31 C 6.490319 9.718427 11.702536 1.164495 9.328619 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967031 2.749254 4.169529 9.485257 2.168113 34 H 4.085666 3.319475 3.931720 11.152594 2.198919 35 H 2.834875 5.341142 7.232006 9.379003 2.853478 36 H 4.090501 5.570124 7.054974 11.121996 2.787635 37 H 3.281480 6.433138 8.042091 10.193233 3.518984 38 H 3.805246 1.944295 4.082358 9.748352 1.947732 39 H 5.318959 3.593277 5.007717 11.589304 2.725903 40 H 7.606484 6.136587 5.891268 15.110659 4.740153 41 H 7.619198 5.362930 5.929012 14.056152 4.728903 42 H 6.426110 3.239005 2.155242 12.889675 4.038682 43 H 3.364639 7.402651 8.758748 7.761486 5.882705 44 H 7.113788 2.106051 2.154526 11.860981 5.001760 45 H 4.121755 8.287888 9.905886 5.643001 7.159204 46 H 2.464442 5.817184 7.978972 5.660436 4.876775 47 H 5.861645 9.677300 11.439119 3.502133 8.946668 48 H 4.859225 7.683707 9.834892 3.502681 7.269027 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487156 5.952269 4.305150 2.232443 19 C 4.455751 4.424706 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675479 6.175838 5.475024 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559837 24 C 4.962681 5.601888 7.088241 5.365008 3.598152 25 C 5.687583 3.498769 4.298583 6.632360 6.185608 26 C 6.197923 6.732946 8.383772 6.649150 4.749561 27 C 5.245095 5.861643 7.107504 5.410682 4.137964 28 C 7.392080 7.861380 9.489653 7.728632 5.999406 29 C 6.610350 7.126529 8.378407 6.688071 5.526366 30 C 7.576723 8.040703 9.494706 7.752537 6.331650 31 C 8.953669 9.362878 10.795443 9.062191 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835003 4.261519 3.162743 35 H 2.176617 4.217929 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722761 38 H 3.239488 2.427669 2.752814 3.809426 3.776311 39 H 3.791046 3.890228 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730187 3.432540 5.424088 7.066326 42 H 5.137705 2.884434 3.975274 6.451726 5.662778 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100555 7.351485 7.021543 45 H 6.385586 6.903106 8.649343 6.958120 4.881146 46 H 4.593941 5.274913 6.268553 4.647314 3.731637 47 H 8.330753 8.757201 10.470478 8.704750 6.895200 48 H 7.070957 7.560133 8.627214 7.013239 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832082 4.349216 6.861374 4.598539 5.043227 22 C 6.704293 7.352478 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222854 25 C 4.978080 4.408597 7.281948 5.662861 5.153998 26 C 9.169230 9.211016 2.517348 10.538373 10.579025 27 C 8.161737 7.638571 2.491415 9.467880 9.013006 28 C 10.367358 10.208173 3.789828 11.729592 11.589787 29 C 9.484258 8.808618 3.773571 10.773971 10.173603 30 C 10.516524 10.035364 4.287111 11.844533 11.413356 31 C 11.863858 11.254838 5.718552 13.177846 12.623712 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899336 4.129724 4.835018 4.175127 5.123618 35 H 4.565862 3.870086 4.130807 5.586938 5.018536 36 H 3.364178 3.039683 5.372624 4.150024 3.879143 37 H 4.544974 4.663374 4.312738 5.510037 5.607842 38 H 4.046091 2.921240 4.972922 5.106102 4.246199 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757393 4.831624 7.138668 4.449607 5.403050 43 H 7.626241 8.394174 2.219619 8.966839 9.645515 44 H 5.868385 4.968201 7.983517 6.453457 5.624222 45 H 9.290536 9.600113 2.749768 10.661790 10.942187 46 H 7.405707 6.685391 2.681141 8.666972 8.047789 47 H 11.295339 11.235312 4.663571 12.666277 12.615754 48 H 9.823639 8.890906 4.640233 11.059355 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838373 2.544364 9.852564 0.000000 25 C 2.099205 7.726607 5.714575 7.954457 0.000000 26 C 8.875972 3.033853 11.155522 1.407329 9.063055 27 C 8.001374 3.787499 9.818298 1.406721 7.761766 28 C 9.906676 4.420288 12.263367 2.432160 9.877601 29 C 9.128318 4.971501 11.055327 2.432748 8.693594 30 C 10.027855 5.233395 12.225441 2.812985 9.715185 31 C 11.249162 6.641118 13.498504 4.244441 10.784228 32 H 4.989921 4.226914 4.861252 5.705582 6.084156 33 H 3.204468 3.880119 6.150095 4.678782 3.884432 34 H 2.655006 4.679446 5.113998 6.091718 4.152822 35 H 6.455659 4.891441 5.748317 4.940952 6.582763 36 H 6.208039 5.794530 4.341354 6.430627 6.653089 37 H 7.054626 4.629035 5.957213 5.383756 7.647086 38 H 3.702216 5.725637 5.152439 5.656194 3.169583 39 H 4.720124 7.344016 3.376327 7.484933 4.333932 40 H 5.113185 8.550850 2.165306 10.020336 6.412796 41 H 5.821032 9.491563 2.147126 9.899206 5.615810 42 H 1.080712 7.014866 5.213959 8.232232 3.158063 43 H 7.691065 1.079840 9.873246 2.951858 8.542323 44 H 3.144079 8.542265 6.316879 8.513576 1.081195 45 H 9.028809 2.735593 11.396885 2.167921 9.443002 46 H 7.408315 4.055291 8.919093 2.150477 7.064647 47 H 10.753169 5.077762 13.250774 3.414148 10.783651 48 H 9.452468 5.912825 11.209052 3.415005 8.791425 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161176 8.101646 7.543430 8.420628 33 H 5.753373 4.996700 6.856546 6.233027 7.070527 34 H 7.117472 6.553320 8.336171 7.858611 8.671313 35 H 6.285739 4.731302 7.230804 5.922850 7.081806 36 H 7.731102 6.403095 8.795958 7.649470 8.767244 37 H 6.553371 5.577551 7.656653 6.836383 7.786900 38 H 6.978570 5.313239 7.832458 6.386306 7.580597 39 H 8.873552 7.092498 9.763119 8.170065 9.456369 40 H 11.188961 10.286272 12.429135 11.619905 12.634277 41 H 11.280949 9.559426 12.219585 10.643043 11.935786 42 H 9.202440 8.555684 10.313751 9.739189 10.565353 43 H 2.923091 4.331294 4.262424 5.333452 5.311663 44 H 9.619023 8.171163 10.320215 8.979654 10.031964 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388705 3.254060 0.000000 34 H 10.032386 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292657 4.775905 0.000000 36 H 10.050960 2.499848 4.737042 4.549335 1.775347 37 H 9.100855 2.477794 4.869346 4.902252 1.773624 38 H 8.747138 4.050809 2.622790 3.475662 3.514581 39 H 10.606977 4.337895 4.556501 4.591382 3.577392 40 H 13.994429 4.506911 6.160132 4.655471 6.452713 41 H 13.083772 5.824426 6.625308 6.122562 5.582431 42 H 11.833110 4.954412 3.585638 2.555268 6.887907 43 H 6.648870 5.159641 4.729059 5.470219 5.943577 44 H 11.002471 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864602 5.938991 7.127582 6.753810 46 H 4.603559 5.596206 4.531699 6.060924 3.866255 47 H 2.682171 8.978482 7.733180 9.167204 8.252437 48 H 2.681942 8.070510 6.732397 8.385651 6.132718 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842664 0.000000 39 H 3.204981 4.743476 2.432439 0.000000 40 H 4.946761 6.149014 6.084080 4.957010 0.000000 41 H 4.553093 6.318530 4.793016 2.499071 4.304686 42 H 6.468369 7.230143 4.530892 5.380096 4.748421 43 H 6.824783 5.582170 6.726582 8.406963 9.393179 44 H 7.344265 8.397224 3.696190 4.729219 7.238658 45 H 8.043404 6.772403 7.496453 9.374162 11.223465 46 H 5.569939 4.956257 4.421262 6.082924 9.538035 47 H 9.782927 8.574589 8.855633 10.817102 13.327638 48 H 7.892311 7.242844 6.477922 8.146332 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900956 4.174074 9.359443 0.000000 45 H 11.715391 9.233254 2.257574 10.081049 0.000000 46 H 8.547023 8.025168 4.805810 7.450756 4.302910 47 H 13.267592 11.113107 4.708483 11.232149 2.452896 48 H 10.589180 10.151835 6.355261 8.959661 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620736 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277839357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 663. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000657 -0.000003302 -0.000002380 2 9 0.000000426 -0.000002863 -0.000000817 3 9 -0.000000159 0.000000810 -0.000000225 4 8 -0.000000291 0.000001472 0.000000650 5 7 -0.000000252 -0.000001186 0.000003268 6 7 -0.000000040 -0.000000213 -0.000001411 7 7 -0.000000436 0.000000278 0.000003928 8 7 -0.000000369 -0.000001616 0.000005782 9 7 -0.000000477 0.000003452 0.000000027 10 6 -0.000000011 -0.000000161 0.000000082 11 6 0.000000214 -0.000000379 -0.000001773 12 6 0.000000092 -0.000001655 0.000001456 13 6 -0.000000110 0.000000197 -0.000000056 14 6 0.000000224 0.000001103 -0.000003120 15 6 0.000000467 -0.000001107 -0.000001980 16 6 0.000000321 -0.000001213 -0.000000427 17 6 -0.000000219 0.000001799 0.000000454 18 6 0.000000308 -0.000000956 -0.000001667 19 6 0.000000179 -0.000001060 -0.000000480 20 6 -0.000000245 0.000002085 0.000000276 21 6 -0.000000281 -0.000002282 0.000004360 22 6 0.000000571 -0.000002890 -0.000002047 23 6 -0.000000044 0.000000633 -0.000000129 24 6 0.000000178 -0.000000106 -0.000001296 25 6 -0.000000655 0.000000087 0.000005679 26 6 0.000000352 -0.000000919 -0.000001504 27 6 -0.000000098 0.000001742 -0.000000859 28 6 0.000000118 -0.000000037 -0.000001195 29 6 -0.000000237 0.000002598 -0.000000381 30 6 -0.000000154 0.000001762 -0.000000623 31 6 -0.000000333 0.000002701 -0.000000271 32 1 0.000000472 -0.000001607 -0.000002324 33 1 0.000000016 -0.000001586 0.000001570 34 1 0.000000233 -0.000002866 0.000000990 35 1 0.000000018 0.000002232 -0.000002695 36 1 0.000000183 0.000001517 -0.000003176 37 1 0.000000405 0.000000744 -0.000004481 38 1 -0.000000402 0.000001644 0.000001942 39 1 -0.000000460 0.000002918 0.000000723 40 1 0.000000357 -0.000002186 -0.000000825 41 1 -0.000000495 0.000003354 0.000000579 42 1 0.000000043 -0.000003579 0.000003775 43 1 0.000000775 -0.000003791 -0.000002250 44 1 -0.000000863 0.000001050 0.000006643 45 1 0.000000523 -0.000002291 -0.000001899 46 1 -0.000000218 0.000002356 -0.000000578 47 1 0.000000226 -0.000000680 -0.000001323 48 1 -0.000000508 0.000003997 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001813 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 0.000000035 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -4.14D-11 DEPred=-1.52D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00240 0.00322 0.00354 0.00526 Eigenvalues --- 0.00719 0.00962 0.01386 0.01407 0.01470 Eigenvalues --- 0.01718 0.01745 0.01883 0.02001 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02256 0.02405 Eigenvalues --- 0.02444 0.02557 0.02910 0.03756 0.04189 Eigenvalues --- 0.04784 0.04913 0.05311 0.05507 0.05601 Eigenvalues --- 0.05619 0.05761 0.05858 0.06270 0.07062 Eigenvalues --- 0.07922 0.08272 0.08337 0.09414 0.12714 Eigenvalues --- 0.14123 0.15158 0.15711 0.15963 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16024 0.16068 0.16139 0.16303 0.17053 Eigenvalues --- 0.17858 0.18921 0.19588 0.20089 0.21977 Eigenvalues --- 0.22418 0.22756 0.23076 0.23901 0.23992 Eigenvalues --- 0.24140 0.24319 0.24824 0.24995 0.25007 Eigenvalues --- 0.25093 0.25555 0.25780 0.26054 0.26296 Eigenvalues --- 0.26969 0.27681 0.28511 0.28812 0.30395 Eigenvalues --- 0.31066 0.31749 0.32952 0.34234 0.34424 Eigenvalues --- 0.34537 0.34640 0.34690 0.34826 0.35108 Eigenvalues --- 0.35362 0.35436 0.35458 0.35534 0.35586 Eigenvalues --- 0.35626 0.35657 0.35714 0.35927 0.36111 Eigenvalues --- 0.36223 0.40735 0.41051 0.41323 0.41467 Eigenvalues --- 0.41968 0.42625 0.43859 0.44143 0.45066 Eigenvalues --- 0.45655 0.46141 0.46275 0.46875 0.47098 Eigenvalues --- 0.47197 0.48047 0.48750 0.49252 0.50577 Eigenvalues --- 0.51159 0.53199 0.53714 0.54664 0.59205 Eigenvalues --- 0.62944 0.63368 1.25522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.37634845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.645307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779748 2.571917 2 9 0 -3.577712 -1.139368 1.743048 3 9 0 -7.049498 -1.127887 -1.420568 4 8 0 -0.882475 0.274255 -1.279847 5 7 0 -2.122197 2.064594 0.712248 6 7 0 1.551518 -1.020711 0.240346 7 7 0 -1.799300 2.770918 -0.407641 8 7 0 -3.447523 3.818519 0.734512 9 7 0 8.667942 0.997605 -1.656676 10 6 0 -1.573667 -0.217526 -0.146146 11 6 0 -0.893198 -1.575574 0.259526 12 6 0 -1.443136 0.809671 1.014592 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817706 -2.546643 -0.933204 15 6 0 0.479842 -1.401613 0.870016 16 6 0 -3.987538 -0.910936 0.464911 17 6 0 -3.547699 -0.259344 -1.777333 18 6 0 2.666004 -0.992338 1.062350 19 6 0 -5.327031 -1.140646 0.184140 20 6 0 -4.884642 -0.475755 -2.111482 21 6 0 -3.105090 2.705774 1.373521 22 6 0 2.426251 -1.373276 2.361509 23 6 0 -5.752018 -0.913003 -1.119116 24 6 0 3.961063 -0.571656 0.497227 25 6 0 -2.625343 3.807703 -0.347601 26 6 0 5.140639 -0.577317 1.264783 27 6 0 4.032754 -0.150733 -0.843126 28 6 0 6.350608 -0.175375 0.717308 29 6 0 5.237988 0.253179 -1.402081 30 6 0 6.408462 0.244209 -0.624149 31 6 0 7.654370 0.659518 -1.193623 32 1 0 -1.532753 -2.017328 1.027982 33 1 0 -0.384681 1.023919 1.175157 34 1 0 -1.874317 0.421572 1.936259 35 1 0 -0.168714 -2.145032 -1.712403 36 1 0 -1.810743 -2.717949 -1.355522 37 1 0 -0.414584 -3.508328 -0.604832 38 1 0 -1.072683 1.231619 -1.347251 39 1 0 -2.850944 0.074005 -2.536569 40 1 0 -6.007273 -1.483041 0.954155 41 1 0 -5.250570 -0.311571 -3.118360 42 1 0 -3.526905 2.336728 2.297543 43 1 0 3.115758 -1.435868 3.190192 44 1 0 -2.626826 4.576627 -1.107690 45 1 0 5.120049 -0.900971 2.299499 46 1 0 3.128121 -0.144067 -1.438730 47 1 0 7.251982 -0.185306 1.320019 48 1 0 5.279280 0.576216 -2.436533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665476 4.289583 6.325977 0.000000 5 N 5.154495 3.666939 6.246530 2.951385 0.000000 6 N 2.575301 5.346138 8.760571 3.148372 4.820579 7 N 6.013155 4.804013 6.617499 2.799043 1.362831 8 N 7.242620 5.061100 6.487336 4.816526 2.198463 9 N 9.384204 12.887234 15.862263 9.585181 11.098530 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868620 12 C 3.742035 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093944 6.409807 2.842854 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520575 17 C 6.310337 3.628832 3.625500 2.763266 3.691986 18 C 2.552554 6.282432 10.028671 4.436423 5.691596 19 C 6.573692 2.343142 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043817 3.891662 6.169461 4.229973 1.347023 22 C 1.723888 6.040263 10.205594 5.188593 5.935267 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662081 11.190165 5.228137 6.633408 25 C 7.157683 5.454477 6.714496 4.048695 2.101158 26 C 4.723067 8.749530 12.494546 6.593802 7.748147 27 C 4.999944 8.098450 11.140224 4.952860 6.723860 28 C 6.100916 10.027610 13.602965 7.517200 8.763899 29 C 6.319804 9.462959 12.364870 6.121720 7.869177 30 C 6.794745 10.355751 13.551149 7.320424 8.824506 31 C 8.222122 11.748178 14.813847 8.545969 10.059217 32 H 2.777827 2.337518 6.100901 3.316668 4.136329 33 H 3.336389 3.898430 7.469127 2.614736 2.077559 34 H 3.494542 2.318495 6.360158 3.368797 2.063774 35 H 4.399911 4.957092 6.961677 2.559200 5.236027 36 H 4.789102 3.900671 5.475134 3.133798 5.219712 37 H 3.803858 4.596726 7.096056 3.870723 5.975626 38 H 5.272805 4.631058 6.426116 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968392 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604805 4.775309 5.486934 42 H 5.952691 3.520410 6.183573 4.903522 2.135514 43 H 2.455643 6.854537 11.166306 6.236316 6.769757 44 H 8.089641 6.457823 7.224915 4.645729 3.142791 45 H 4.451920 8.718803 12.727462 7.086831 7.985241 46 H 4.934440 7.488826 10.225075 4.035482 6.088573 47 H 6.797086 10.879865 14.592177 8.552187 9.659538 48 H 7.142883 9.942758 12.487391 6.276650 8.179974 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689615 12.667274 0.000000 10 C 3.249810 3.008337 4.536139 10.423473 0.000000 11 C 2.506966 4.489780 5.987189 10.085062 1.572228 12 C 3.594120 2.448692 3.626180 10.459678 1.555469 13 C 4.698940 3.474845 4.471564 11.875828 1.542525 14 C 3.052689 5.432882 7.086078 10.151976 2.572105 15 C 1.300024 4.923100 6.533937 8.898618 2.579059 16 C 5.544693 4.371017 4.767814 12.973235 2.584760 17 C 5.536489 3.757053 4.790445 12.280731 2.561117 18 C 1.385126 6.021786 7.786336 6.883040 4.476115 19 C 6.879824 5.300512 5.331864 14.276553 3.879301 20 C 6.874025 4.792003 5.348437 13.640020 3.858987 21 C 6.070813 2.209495 1.328079 12.276164 3.633225 22 C 2.321378 6.534357 8.006440 7.792663 4.860394 23 C 7.429763 5.449904 5.579779 14.555914 4.346145 24 C 2.464456 6.721114 8.614934 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711047 4.165222 26 C 3.758705 7.884823 9.662354 4.843259 6.870377 27 C 2.843819 6.537473 8.613853 4.844121 5.649974 28 C 4.896259 8.738830 10.580872 3.518766 7.971290 29 C 4.232071 7.539983 9.628852 3.519030 6.942448 30 C 5.092866 8.590605 10.571759 2.595952 8.009749 31 C 6.490319 9.718418 11.702522 1.164495 9.328616 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967027 2.749255 4.169527 9.485249 2.168114 34 H 4.085663 3.319475 3.931720 11.152587 2.198919 35 H 2.834876 5.341140 7.232006 9.379006 2.853477 36 H 4.090502 5.570123 7.054977 11.121999 2.787635 37 H 3.281482 6.433137 8.042092 10.193237 3.518983 38 H 3.805244 1.944295 4.082359 9.748347 1.947732 39 H 5.318959 3.593276 5.007720 11.589305 2.725903 40 H 7.606483 6.136587 5.891273 15.110657 4.740153 41 H 7.619199 5.362929 5.929017 14.056153 4.728903 42 H 6.426105 3.239005 2.155242 12.889661 4.038684 43 H 3.364639 7.402651 8.758744 7.761486 5.882705 44 H 7.113785 2.106051 2.154526 11.860967 5.001761 45 H 4.121756 8.287869 9.905861 5.643000 7.159198 46 H 2.464442 5.817195 7.978982 5.660435 4.876780 47 H 5.861646 9.677282 11.439093 3.502132 8.946662 48 H 4.859225 7.683712 9.834895 3.502681 7.269030 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090390 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831201 4.512467 17 C 3.595501 3.656067 1.400565 3.660212 4.953213 18 C 3.694944 4.487153 5.952269 4.305152 2.232443 19 C 4.455751 4.424707 2.458298 4.853792 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934209 4.642369 6.243933 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601883 7.088240 5.365010 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197923 6.732935 8.383769 6.649155 4.749562 27 C 5.245095 5.861643 7.107506 5.410680 4.137964 28 C 7.392081 7.861370 9.489651 7.728637 5.999407 29 C 6.610350 7.126528 8.378408 6.688070 5.526366 30 C 7.576723 8.040697 9.494705 7.752540 6.331651 31 C 8.953670 9.362872 10.795441 9.062194 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593013 34 H 2.786148 1.089039 2.835002 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718090 1.092621 3.454351 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809424 3.776311 39 H 3.791045 3.890228 2.135176 3.684105 4.987625 40 H 5.161863 5.107987 3.433495 5.623609 6.488171 41 H 5.656369 5.730187 3.432541 5.424089 7.066326 42 H 5.137707 2.884434 3.975278 6.451728 5.662777 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385588 6.903092 8.649338 6.958128 4.881146 46 H 4.593941 5.274920 6.268557 4.647309 3.731637 47 H 8.330754 8.757188 10.470474 8.704757 6.895201 48 H 7.070957 7.560135 8.627216 7.013237 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349220 6.861369 4.598543 5.043231 22 C 6.704292 7.352478 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955904 7.851921 1.474285 9.310771 9.222855 25 C 4.978082 4.408599 7.281944 5.662863 5.154000 26 C 9.169227 9.211015 2.517348 10.538370 10.579023 27 C 8.161738 7.638574 2.491415 9.467882 9.013008 28 C 10.367354 10.208172 3.789828 11.729590 11.589785 29 C 9.484259 8.808620 3.773571 10.773972 10.173605 30 C 10.516522 10.035364 4.287112 11.844532 11.413356 31 C 11.863856 11.254838 5.718553 13.177845 12.623713 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513164 3.658510 5.485825 5.770673 34 H 2.899336 4.129723 4.835015 4.175126 5.123617 35 H 4.565863 3.870087 4.130809 5.586940 5.018538 36 H 3.364180 3.039684 5.372625 4.150027 3.879145 37 H 4.544975 4.663374 4.312740 5.510039 5.607843 38 H 4.046092 2.921240 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757399 4.831629 7.138662 4.449613 5.403055 43 H 7.626239 8.394175 2.219619 8.966838 9.645515 44 H 5.868386 4.968203 7.983513 6.453460 5.624224 45 H 9.290531 9.600110 2.749768 10.661786 10.942185 46 H 7.405710 6.685395 2.681141 8.666975 8.047793 47 H 11.295334 11.235310 4.663571 12.666273 12.615752 48 H 9.823641 8.890909 4.640233 11.059357 10.223386 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129816 8.900038 0.000000 24 C 7.838364 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714577 7.954449 0.000000 26 C 8.875954 3.033853 11.155521 1.407329 9.063038 27 C 8.001374 3.787500 9.818299 1.406721 7.761767 28 C 9.906657 4.420288 12.263365 2.432160 9.877583 29 C 9.128315 4.971502 11.055329 2.432748 8.693592 30 C 10.027844 5.233395 12.225441 2.812985 9.715174 31 C 11.249150 6.641118 13.498504 4.244441 10.784216 32 H 4.989923 4.226914 4.861251 5.705583 6.084157 33 H 3.204467 3.880118 6.150095 4.678775 3.884432 34 H 2.655005 4.679444 5.113998 6.091713 4.152822 35 H 6.455660 4.891442 5.748319 4.940954 6.582762 36 H 6.208042 5.794530 4.341356 6.430629 6.653090 37 H 7.054627 4.629035 5.957214 5.383759 7.647086 38 H 3.702217 5.725637 5.152439 5.656191 3.169584 39 H 4.720127 7.344016 3.376327 7.484934 4.333933 40 H 5.113190 8.550849 2.165306 10.020335 6.412799 41 H 5.821036 9.491563 2.147126 9.899207 5.615812 42 H 1.080712 7.014862 5.213965 8.232223 3.158063 43 H 7.691062 1.079840 9.873245 2.951858 8.542321 44 H 3.144079 8.542264 6.316881 8.513568 1.081195 45 H 9.028785 2.735593 11.396883 2.167922 9.442979 46 H 7.408324 4.055292 8.919097 2.150477 7.064658 47 H 10.753146 5.077761 13.250772 3.414148 10.783628 48 H 9.452470 5.912826 11.209055 3.415005 8.791429 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753360 4.996700 6.856534 6.233025 7.070520 34 H 7.117462 6.553320 8.336161 7.858610 8.671307 35 H 6.285745 4.731301 7.230810 5.922849 7.081809 36 H 7.731107 6.403093 8.795963 7.649469 8.767247 37 H 6.553380 5.577549 7.656661 6.836382 7.786904 38 H 6.978563 5.313241 7.832451 6.386307 7.580593 39 H 8.873550 7.092500 9.763118 8.170067 9.456370 40 H 11.188957 10.286273 12.429132 11.619905 12.634275 41 H 11.280948 9.559429 12.219585 10.643046 11.935787 42 H 9.202422 8.555683 10.313732 9.739186 10.565341 43 H 2.923090 4.331295 4.262424 5.333452 5.311663 44 H 9.619006 8.171165 10.320196 8.979652 10.031953 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388698 3.254061 0.000000 34 H 10.032380 2.624855 1.777951 0.000000 35 H 8.326781 3.063759 4.292656 4.775905 0.000000 36 H 10.050963 2.499848 4.737042 4.549336 1.775347 37 H 9.100859 2.477794 4.869345 4.902253 1.773624 38 H 8.747134 4.050809 2.622791 3.475663 3.514579 39 H 10.606977 4.337894 4.556501 4.591382 3.577392 40 H 13.994427 4.506911 6.160132 4.655471 6.452715 41 H 13.083773 5.824425 6.625308 6.122562 5.582433 42 H 11.833097 4.954415 3.585636 2.555268 6.887908 43 H 6.648871 5.159641 4.729058 5.470217 5.943577 44 H 11.002459 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864604 5.938974 7.127568 6.753818 46 H 4.603559 5.596205 4.531708 6.060930 3.866249 47 H 2.682171 8.978483 7.733165 9.167191 8.252444 48 H 2.681942 8.070510 6.732400 8.385653 6.132715 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842662 0.000000 39 H 3.204980 4.743476 2.432439 0.000000 40 H 4.946763 6.149016 6.084080 4.957010 0.000000 41 H 4.553094 6.318531 4.793016 2.499071 4.304686 42 H 6.468373 7.230145 4.530893 5.380099 4.748427 43 H 6.824783 5.582170 6.726583 8.406964 9.393177 44 H 7.344266 8.397224 3.696190 4.729220 7.238660 45 H 8.043411 6.772416 7.496444 9.374160 11.223460 46 H 5.569934 4.956248 4.421270 6.082929 9.538038 47 H 9.782933 8.574600 8.855623 10.817099 13.327634 48 H 7.892309 7.242839 6.477926 8.146335 11.963427 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538374 7.691181 0.000000 44 H 5.900958 4.174074 9.359442 0.000000 45 H 11.715389 9.233229 2.257573 10.081026 0.000000 46 H 8.547028 8.025175 4.805811 7.450768 4.302911 47 H 13.267591 11.113083 4.708482 11.232125 2.452895 48 H 10.589184 10.151836 6.355262 8.959667 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278123683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2262 2106. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000686 -0.000003324 -0.000002375 2 9 0.000000452 -0.000002858 -0.000000817 3 9 -0.000000063 0.000000831 -0.000000198 4 8 -0.000000279 0.000001561 0.000000631 5 7 -0.000000187 -0.000001289 0.000003198 6 7 0.000000164 -0.000000103 -0.000001496 7 7 -0.000000464 0.000000215 0.000004133 8 7 -0.000000453 -0.000001499 0.000005738 9 7 -0.000000461 0.000003457 0.000000017 10 6 0.000000040 -0.000000056 0.000000095 11 6 0.000000272 -0.000000497 -0.000001813 12 6 0.000000029 -0.000001560 0.000001435 13 6 -0.000000016 0.000000166 0.000000042 14 6 0.000000212 0.000001088 -0.000003131 15 6 0.000000327 -0.000001095 -0.000001809 16 6 0.000000174 -0.000001240 -0.000000381 17 6 -0.000000281 0.000001832 0.000000337 18 6 0.000000350 -0.000001053 -0.000001626 19 6 0.000000199 -0.000001041 -0.000000536 20 6 -0.000000313 0.000002059 0.000000309 21 6 -0.000000172 -0.000002309 0.000004231 22 6 0.000000578 -0.000002784 -0.000002115 23 6 -0.000000073 0.000000602 -0.000000110 24 6 0.000000153 -0.000000091 -0.000001299 25 6 -0.000000689 0.000000095 0.000005668 26 6 0.000000242 -0.000000945 -0.000001511 27 6 -0.000000142 0.000001689 -0.000000722 28 6 0.000000128 -0.000000056 -0.000001092 29 6 -0.000000357 0.000002619 -0.000000448 30 6 -0.000000169 0.000001755 -0.000000602 31 6 -0.000000185 0.000002740 -0.000000332 32 1 0.000000462 -0.000001616 -0.000002301 33 1 0.000000031 -0.000001644 0.000001552 34 1 0.000000247 -0.000002880 0.000000992 35 1 0.000000019 0.000002234 -0.000002694 36 1 0.000000163 0.000001514 -0.000003189 37 1 0.000000404 0.000000728 -0.000004471 38 1 -0.000000416 0.000001617 0.000001947 39 1 -0.000000437 0.000002935 0.000000701 40 1 0.000000372 -0.000002177 -0.000000848 41 1 -0.000000480 0.000003353 0.000000585 42 1 0.000000023 -0.000003593 0.000003814 43 1 0.000000732 -0.000003796 -0.000002302 44 1 -0.000000870 0.000001061 0.000006646 45 1 0.000000513 -0.000002314 -0.000001929 46 1 -0.000000224 0.000002362 -0.000000590 47 1 0.000000250 -0.000000698 -0.000001333 48 1 -0.000000494 0.000004008 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001813 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 0.000000014 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -3.41D-11 DEPred=-3.65D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00238 0.00288 0.00330 0.00519 Eigenvalues --- 0.00717 0.00962 0.01388 0.01418 0.01471 Eigenvalues --- 0.01736 0.01748 0.01887 0.02001 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02257 0.02403 Eigenvalues --- 0.02445 0.02557 0.02914 0.03759 0.04170 Eigenvalues --- 0.04799 0.04914 0.05309 0.05505 0.05587 Eigenvalues --- 0.05619 0.05745 0.05855 0.06283 0.07064 Eigenvalues --- 0.07981 0.08274 0.08337 0.09416 0.12670 Eigenvalues --- 0.14150 0.15083 0.15640 0.15969 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16014 Eigenvalues --- 0.16022 0.16066 0.16137 0.16303 0.17062 Eigenvalues --- 0.17872 0.18943 0.19568 0.19981 0.21974 Eigenvalues --- 0.22417 0.22747 0.22999 0.23876 0.23979 Eigenvalues --- 0.24137 0.24311 0.24826 0.24979 0.24995 Eigenvalues --- 0.25090 0.25559 0.25784 0.26050 0.26272 Eigenvalues --- 0.27007 0.27749 0.28492 0.28799 0.30351 Eigenvalues --- 0.31209 0.31725 0.33309 0.34228 0.34425 Eigenvalues --- 0.34538 0.34662 0.34690 0.34826 0.35099 Eigenvalues --- 0.35347 0.35436 0.35461 0.35534 0.35589 Eigenvalues --- 0.35633 0.35659 0.35718 0.35922 0.36099 Eigenvalues --- 0.36297 0.40729 0.41055 0.41298 0.41424 Eigenvalues --- 0.41972 0.42573 0.43844 0.44308 0.45113 Eigenvalues --- 0.45648 0.46132 0.46283 0.46877 0.47110 Eigenvalues --- 0.47182 0.48054 0.48731 0.49364 0.50462 Eigenvalues --- 0.51139 0.53132 0.53702 0.54719 0.59231 Eigenvalues --- 0.63142 0.63353 1.25459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.26780869D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.89009530D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 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2.09775 A77 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A78 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A81 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11227 -0.00000 0.00000 -0.00000 -0.00000 3.11227 D3 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D5 -2.79930 -0.00000 0.00000 0.00000 0.00000 -2.79930 D6 -0.72176 0.00000 0.00000 0.00000 0.00000 -0.72176 D7 1.40251 -0.00000 0.00000 0.00000 0.00000 1.40251 D8 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12280 D9 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D10 -0.98753 -0.00000 0.00000 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-0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92767 -0.00000 0.00000 -0.00000 -0.00000 -0.92768 D31 1.24890 -0.00000 0.00000 -0.00000 -0.00000 1.24890 D32 -2.98730 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D33 -2.99534 -0.00000 0.00000 -0.00000 -0.00000 -2.99534 D34 -0.81876 -0.00000 0.00000 -0.00000 -0.00000 -0.81877 D35 1.22821 -0.00000 0.00000 -0.00000 -0.00000 1.22821 D36 1.16661 0.00000 0.00000 -0.00000 -0.00000 1.16661 D37 -2.94000 -0.00000 0.00000 -0.00000 -0.00000 -2.94000 D38 -0.89302 0.00000 0.00000 -0.00000 -0.00000 -0.89302 D39 1.14737 -0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 -0.00000 0.00000 -0.00000 -0.00000 -0.93907 D41 -3.03926 -0.00000 0.00000 -0.00000 -0.00000 -3.03926 D42 -3.08890 0.00000 0.00000 0.00000 0.00000 -3.08890 D43 1.10785 0.00000 0.00000 0.00000 0.00000 1.10785 D44 -0.99234 0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 0.00000 0.00000 -0.97831 D46 -3.06476 -0.00000 0.00000 0.00000 0.00000 -3.06475 D47 1.11824 -0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10265 0.00000 0.00000 -0.00000 -0.00000 -3.10265 D49 0.04331 0.00000 0.00000 -0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 0.00000 -0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 0.00000 -0.00000 -0.00000 -2.01389 D52 -0.99260 -0.00000 0.00000 -0.00000 -0.00000 -0.99260 D53 2.15335 -0.00000 0.00000 -0.00000 -0.00000 2.15335 D54 1.12847 0.00000 0.00000 -0.00000 -0.00000 1.12847 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08209 -0.00000 0.00000 -0.00000 -0.00000 -1.08209 D58 3.09580 -0.00000 0.00000 -0.00000 -0.00000 3.09580 D59 1.00949 -0.00000 0.00000 -0.00000 -0.00000 1.00949 D60 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96114 -0.00000 0.00000 -0.00000 -0.00000 1.96114 D64 -1.22130 -0.00000 0.00000 -0.00000 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-3.14133 D83 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D87 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09256 0.00000 0.00000 0.00001 0.00001 -3.09255 D90 0.04956 0.00000 0.00000 0.00001 0.00001 0.04957 D91 0.05038 0.00000 0.00000 0.00001 0.00001 0.05039 D92 -3.09068 -0.00000 0.00000 0.00001 0.00001 -3.09067 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13922 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-0.00000 0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.674467D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779737 2.571921 2 9 0 -3.577713 -1.139369 1.743047 3 9 0 -7.049495 -1.127894 -1.420575 4 8 0 -0.882474 0.274259 -1.279844 5 7 0 -2.122203 2.064595 0.712250 6 7 0 1.551519 -1.020708 0.240347 7 7 0 -1.799304 2.770922 -0.407637 8 7 0 -3.447535 3.818516 0.734509 9 7 0 8.667946 0.997591 -1.656683 10 6 0 -1.573667 -0.217523 -0.146144 11 6 0 -0.893197 -1.575570 0.259529 12 6 0 -1.443140 0.809674 1.014595 13 6 0 -3.058500 -0.466905 -0.481499 14 6 0 -0.817703 -2.546640 -0.933200 15 6 0 0.479843 -1.401607 0.870020 16 6 0 -3.987538 -0.910938 0.464909 17 6 0 -3.547696 -0.259344 -1.777333 18 6 0 2.666005 -0.992334 1.062352 19 6 0 -5.327030 -1.140650 0.184136 20 6 0 -4.884639 -0.475757 -2.111485 21 6 0 -3.105101 2.705772 1.373519 22 6 0 2.426252 -1.373267 2.361512 23 6 0 -5.752016 -0.913007 -1.119120 24 6 0 3.961065 -0.571656 0.497227 25 6 0 -2.625351 3.807703 -0.347600 26 6 0 5.140644 -0.577328 1.264778 27 6 0 4.032754 -0.150725 -0.843124 28 6 0 6.350613 -0.175389 0.717302 29 6 0 5.237988 0.253184 -1.402080 30 6 0 6.408465 0.244202 -0.624153 31 6 0 7.654373 0.659508 -1.193628 32 1 0 -1.532751 -2.017324 1.027986 33 1 0 -0.384686 1.023924 1.175162 34 1 0 -1.874322 0.421574 1.936261 35 1 0 -0.168712 -2.145028 -1.712399 36 1 0 -1.810740 -2.717947 -1.355517 37 1 0 -0.414580 -3.508324 -0.604828 38 1 0 -1.072683 1.231623 -1.347247 39 1 0 -2.850941 0.074007 -2.536568 40 1 0 -6.007272 -1.483047 0.954149 41 1 0 -5.250566 -0.311573 -3.118364 42 1 0 -3.526918 2.336724 2.297539 43 1 0 3.115759 -1.435855 3.190196 44 1 0 -2.626833 4.576627 -1.107689 45 1 0 5.120056 -0.900990 2.299493 46 1 0 3.128119 -0.144050 -1.438724 47 1 0 7.251989 -0.185330 1.320010 48 1 0 5.279279 0.576227 -2.436531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665473 4.289583 6.325977 0.000000 5 N 5.154492 3.666938 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760570 3.148372 4.820583 7 N 6.013151 4.804014 6.617500 2.799043 1.362831 8 N 7.242618 5.061098 6.487332 4.816525 2.198463 9 N 9.384204 12.887238 15.862262 9.585183 11.098543 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742033 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152927 2.433468 2.951302 14 C 3.921293 4.093942 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874812 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520575 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691601 19 C 6.573694 2.343142 2.354176 4.888689 4.563268 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043816 3.891661 6.169457 4.229971 1.347023 22 C 1.723889 6.040265 10.205595 5.188591 5.935268 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228137 6.633416 25 C 7.157680 5.454477 6.714495 4.048694 2.101158 26 C 4.723067 8.749536 12.494548 6.593804 7.748161 27 C 4.999943 8.098451 11.140222 4.952858 6.723863 28 C 6.100916 10.027616 13.602966 7.517202 8.763913 29 C 6.319804 9.462960 12.364868 6.121719 7.869182 30 C 6.794745 10.355755 13.551148 7.320425 8.824517 31 C 8.222122 11.748182 14.813847 8.545971 10.059229 32 H 2.777827 2.337517 6.100901 3.316668 4.136328 33 H 3.336385 3.898430 7.469126 2.614736 2.077559 34 H 3.494541 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957090 6.961673 2.559202 5.236027 36 H 4.789103 3.900667 5.475130 3.133800 5.219711 37 H 3.803860 4.596724 7.096054 3.870724 5.975625 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343997 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952691 3.520407 6.183567 4.903520 2.135514 43 H 2.455644 6.854540 11.166308 6.236314 6.769758 44 H 8.089638 6.457823 7.224915 4.645729 3.142791 45 H 4.451920 8.718809 12.727464 7.086835 7.985258 46 H 4.934440 7.488825 10.225072 4.035478 6.088570 47 H 6.797086 10.879872 14.592179 8.552190 9.659556 48 H 7.142883 9.942759 12.487388 6.276648 8.179976 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689627 12.667292 0.000000 10 C 3.249811 3.008337 4.536137 10.423477 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594125 2.448692 3.626180 10.459688 1.555469 13 C 4.698940 3.474846 4.471561 11.875830 1.542525 14 C 3.052687 5.432883 7.086077 10.151972 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767811 12.973238 2.584760 17 C 5.536489 3.757054 4.790441 12.280731 2.561117 18 C 1.385126 6.021789 7.786343 6.883040 4.476116 19 C 6.879824 5.300513 5.331861 14.276555 3.879301 20 C 6.874024 4.792005 5.348432 13.640020 3.858987 21 C 6.070818 2.209495 1.328079 12.276181 3.633224 22 C 2.321378 6.534356 8.006443 7.792663 4.860394 23 C 7.429763 5.449905 5.579774 14.555914 4.346145 24 C 2.464456 6.721120 8.614944 5.408936 5.583242 25 C 6.411355 1.326979 1.359067 11.711062 4.165222 26 C 3.758704 7.884835 9.662373 4.843260 6.870381 27 C 2.843819 6.537474 8.613857 4.844121 5.649974 28 C 4.896259 8.738844 10.580893 3.518766 7.971295 29 C 4.232071 7.539987 9.628859 3.519030 6.942449 30 C 5.092866 8.590615 10.571775 2.595952 8.009752 31 C 6.490319 9.718429 11.702539 1.164495 9.328620 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967033 2.749254 4.169528 9.485261 2.168114 34 H 4.085668 3.319475 3.931720 11.152598 2.198919 35 H 2.834874 5.341142 7.232005 9.379002 2.853477 36 H 4.090501 5.570125 7.054974 11.121995 2.787635 37 H 3.281479 6.433138 8.042091 10.193231 3.518983 38 H 3.805245 1.944295 4.082358 9.748352 1.947732 39 H 5.318959 3.593276 5.007716 11.589304 2.725903 40 H 7.606484 6.136588 5.891271 15.110660 4.740153 41 H 7.619198 5.362930 5.929012 14.056151 4.728903 42 H 6.426112 3.239005 2.155242 12.889680 4.038682 43 H 3.364639 7.402649 8.758747 7.761486 5.882704 44 H 7.113789 2.106051 2.154526 11.860983 5.001760 45 H 4.121755 8.287884 9.905883 5.643001 7.159203 46 H 2.464443 5.817189 7.978978 5.660436 4.876777 47 H 5.861645 9.677298 11.439118 3.502133 8.946667 48 H 4.859225 7.683712 9.834898 3.502681 7.269029 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660211 4.953213 18 C 3.694944 4.487157 5.952269 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853789 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675479 6.175838 5.475025 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601889 7.088242 5.365008 3.598152 25 C 5.687583 3.498768 4.298584 6.632360 6.185608 26 C 6.197923 6.732946 8.383772 6.649150 4.749561 27 C 5.245095 5.861646 7.107505 5.410680 4.137964 28 C 7.392080 7.861381 9.489654 7.728632 5.999407 29 C 6.610350 7.126533 8.378408 6.688069 5.526366 30 C 7.576723 8.040706 9.494707 7.752536 6.331651 31 C 8.953670 9.362881 10.795443 9.062190 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432541 5.424088 7.066326 42 H 5.137705 2.884434 3.975274 6.451726 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100556 7.351485 7.021542 45 H 6.385587 6.903105 8.649342 6.958121 4.881146 46 H 4.593941 5.274919 6.268554 4.647312 3.731637 47 H 8.330753 8.757202 10.470478 8.704750 6.895200 48 H 7.070957 7.560138 8.627215 7.013237 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832083 4.349216 6.861375 4.598540 5.043227 22 C 6.704294 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222854 25 C 4.978082 4.408597 7.281948 5.662863 5.153999 26 C 9.169231 9.211016 2.517348 10.538373 10.579024 27 C 8.161738 7.638572 2.491415 9.467881 9.013006 28 C 10.367358 10.208173 3.789828 11.729593 11.589786 29 C 9.484259 8.808618 3.773571 10.773972 10.173602 30 C 10.516524 10.035364 4.287111 11.844534 11.413356 31 C 11.863859 11.254838 5.718553 13.177846 12.623712 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658516 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123617 35 H 4.565861 3.870085 4.130807 5.586936 5.018535 36 H 3.364177 3.039684 5.372623 4.150023 3.879144 37 H 4.544973 4.663374 4.312737 5.510036 5.607843 38 H 4.046092 2.921241 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757394 4.831624 7.138670 4.449608 5.403050 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868386 4.968202 7.983517 6.453459 5.624223 45 H 9.290536 9.600112 2.749768 10.661790 10.942187 46 H 7.405708 6.685391 2.681141 8.666973 8.047789 47 H 11.295339 11.235312 4.663571 12.666277 12.615754 48 H 9.823641 8.890906 4.640233 11.059356 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838374 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714576 7.954457 0.000000 26 C 8.875972 3.033853 11.155522 1.407329 9.063054 27 C 8.001378 3.787499 9.818298 1.406721 7.761769 28 C 9.906676 4.420288 12.263366 2.432160 9.877600 29 C 9.128323 4.971502 11.055327 2.432748 8.693598 30 C 10.027859 5.233395 12.225441 2.812985 9.715187 31 C 11.249166 6.641118 13.498504 4.244442 10.784231 32 H 4.989921 4.226914 4.861252 5.705582 6.084156 33 H 3.204468 3.880119 6.150095 4.678784 3.884432 34 H 2.655005 4.679447 5.113997 6.091720 4.152822 35 H 6.455659 4.891442 5.748316 4.940952 6.582763 36 H 6.208039 5.794530 4.341353 6.430627 6.653090 37 H 7.054626 4.629035 5.957213 5.383755 7.647086 38 H 3.702216 5.725635 5.152440 5.656193 3.169584 39 H 4.720124 7.344015 3.376327 7.484933 4.333931 40 H 5.113187 8.550851 2.165306 10.020337 6.412798 41 H 5.821031 9.491562 2.147126 9.899206 5.615810 42 H 1.080712 7.014867 5.213959 8.232234 3.158063 43 H 7.691065 1.079840 9.873247 2.951858 8.542321 44 H 3.144079 8.542264 6.316881 8.513576 1.081195 45 H 9.028807 2.735593 11.396885 2.167921 9.442998 46 H 7.408321 4.055291 8.919093 2.150477 7.064653 47 H 10.753169 5.077761 13.250774 3.414148 10.783649 48 H 9.452474 5.912825 11.209052 3.415005 8.791431 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161176 8.101647 7.543430 8.420628 33 H 5.753373 4.996705 6.856548 6.233032 7.070530 34 H 7.117474 6.553324 8.336173 7.858615 8.671317 35 H 6.285740 4.731301 7.230804 5.922848 7.081805 36 H 7.731102 6.403093 8.795958 7.649468 8.767244 37 H 6.553371 5.577548 7.656652 6.836380 7.786898 38 H 6.978568 5.313240 7.832457 6.386308 7.580597 39 H 8.873551 7.092498 9.763118 8.170065 9.456369 40 H 11.188961 10.286273 12.429135 11.619906 12.634277 41 H 11.280948 9.559426 12.219584 10.643042 11.935785 42 H 9.202441 8.555689 10.313752 9.739194 10.565357 43 H 2.923091 4.331294 4.262424 5.333452 5.311663 44 H 9.619021 8.171166 10.320213 8.979657 10.031965 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388709 3.254059 0.000000 34 H 10.032390 2.624854 1.777951 0.000000 35 H 8.326777 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737043 4.549334 1.775347 37 H 9.100853 2.477795 4.869346 4.902252 1.773624 38 H 8.747139 4.050809 2.622790 3.475662 3.514581 39 H 10.606976 4.337895 4.556501 4.591382 3.577391 40 H 13.994429 4.506911 6.160132 4.655471 6.452711 41 H 13.083771 5.824427 6.625308 6.122561 5.582430 42 H 11.833114 4.954412 3.585638 2.555268 6.887906 43 H 6.648871 5.159642 4.729058 5.470220 5.943577 44 H 11.002473 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864602 5.938989 7.127582 6.753811 46 H 4.603559 5.596206 4.531706 6.060929 3.866252 47 H 2.682171 8.978482 7.733181 9.167205 8.252438 48 H 2.681942 8.070510 6.732404 8.385656 6.132716 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084080 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468369 7.230143 4.530892 5.380095 4.748422 43 H 6.824783 5.582170 6.726580 8.406963 9.393180 44 H 7.344266 8.397224 3.696190 4.729219 7.238660 45 H 8.043405 6.772404 7.496450 9.374161 11.223465 46 H 5.569937 4.956253 4.421265 6.082924 9.538036 47 H 9.782927 8.574589 8.855631 10.817100 13.327638 48 H 7.892309 7.242840 6.477925 8.146332 11.963426 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900957 4.174074 9.359440 0.000000 45 H 11.715390 9.233252 2.257573 10.081045 0.000000 46 H 8.547023 8.025174 4.805811 7.450761 4.302910 47 H 13.267591 11.113108 4.708483 11.232146 2.452896 48 H 10.589179 10.151841 6.355261 8.959667 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620736 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277088153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3055 1671. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 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 0.000000744 -0.000003305 -0.000002352 2 9 0.000000446 -0.000002864 -0.000000798 3 9 -0.000000023 0.000000837 -0.000000193 4 8 -0.000000274 0.000001524 0.000000600 5 7 -0.000000226 -0.000001231 0.000003209 6 7 0.000000274 -0.000000086 -0.000001562 7 7 -0.000000509 0.000000131 0.000004196 8 7 -0.000000482 -0.000001454 0.000005781 9 7 -0.000000367 0.000003489 -0.000000024 10 6 0.000000073 -0.000000028 0.000000136 11 6 0.000000219 -0.000000475 -0.000001861 12 6 -0.000000015 -0.000001477 0.000001461 13 6 0.000000011 0.000000152 0.000000078 14 6 0.000000219 0.000001081 -0.000003140 15 6 0.000000263 -0.000001153 -0.000001760 16 6 0.000000073 -0.000001277 -0.000000372 17 6 -0.000000319 0.000001830 0.000000263 18 6 0.000000382 -0.000001029 -0.000001485 19 6 0.000000203 -0.000001027 -0.000000584 20 6 -0.000000361 0.000002045 0.000000328 21 6 -0.000000058 -0.000002442 0.000004221 22 6 0.000000554 -0.000002815 -0.000002189 23 6 -0.000000057 0.000000611 -0.000000064 24 6 0.000000146 -0.000000096 -0.000001302 25 6 -0.000000637 0.000000127 0.000005589 26 6 0.000000242 -0.000000934 -0.000001530 27 6 -0.000000116 0.000001688 -0.000000718 28 6 0.000000126 -0.000000035 -0.000001141 29 6 -0.000000294 0.000002612 -0.000000424 30 6 -0.000000082 0.000001786 -0.000000645 31 6 -0.000000455 0.000002656 -0.000000212 32 1 0.000000454 -0.000001616 -0.000002297 33 1 0.000000030 -0.000001644 0.000001555 34 1 0.000000257 -0.000002879 0.000000983 35 1 0.000000028 0.000002242 -0.000002705 36 1 0.000000156 0.000001518 -0.000003185 37 1 0.000000408 0.000000729 -0.000004467 38 1 -0.000000410 0.000001617 0.000001941 39 1 -0.000000413 0.000002937 0.000000687 40 1 0.000000388 -0.000002168 -0.000000856 41 1 -0.000000474 0.000003354 0.000000582 42 1 0.000000018 -0.000003583 0.000003820 43 1 0.000000697 -0.000003797 -0.000002339 44 1 -0.000000876 0.000001081 0.000006628 45 1 0.000000525 -0.000002294 -0.000001933 46 1 -0.000000217 0.000002352 -0.000000598 47 1 0.000000231 -0.000000684 -0.000001330 48 1 -0.000000499 0.000003996 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001813 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 0.000000029 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00240 0.00313 0.00335 0.00524 Eigenvalues --- 0.00715 0.00962 0.01391 0.01411 0.01470 Eigenvalues --- 0.01733 0.01747 0.01886 0.02001 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02258 0.02404 Eigenvalues --- 0.02445 0.02567 0.02915 0.03755 0.04214 Eigenvalues --- 0.04792 0.04921 0.05311 0.05506 0.05605 Eigenvalues --- 0.05619 0.05768 0.05848 0.06298 0.07069 Eigenvalues --- 0.07941 0.08284 0.08338 0.09414 0.12705 Eigenvalues --- 0.14097 0.15113 0.15709 0.15975 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16017 Eigenvalues --- 0.16022 0.16066 0.16137 0.16325 0.17043 Eigenvalues --- 0.17866 0.18956 0.19582 0.19999 0.21978 Eigenvalues --- 0.22423 0.22751 0.23048 0.23919 0.23995 Eigenvalues --- 0.24137 0.24322 0.24831 0.24990 0.24998 Eigenvalues --- 0.25091 0.25565 0.25783 0.26065 0.26270 Eigenvalues --- 0.27116 0.27764 0.28507 0.28803 0.30423 Eigenvalues --- 0.31297 0.31724 0.33092 0.34236 0.34425 Eigenvalues --- 0.34538 0.34645 0.34692 0.34824 0.35098 Eigenvalues --- 0.35319 0.35436 0.35464 0.35534 0.35592 Eigenvalues --- 0.35639 0.35661 0.35705 0.35923 0.36085 Eigenvalues --- 0.36229 0.40732 0.41090 0.41286 0.41496 Eigenvalues --- 0.41981 0.42549 0.43839 0.44286 0.45096 Eigenvalues --- 0.45669 0.46150 0.46289 0.46854 0.47110 Eigenvalues --- 0.47186 0.48081 0.48702 0.49468 0.50573 Eigenvalues --- 0.51138 0.53117 0.53713 0.54725 0.59215 Eigenvalues --- 0.62849 0.63339 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.05352539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.44034732D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 -0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 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0.00001 0.00001 3.13968 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000533 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.775903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764230 -1.779747 2.571901 2 9 0 -3.577710 -1.139398 1.743034 3 9 0 -7.049497 -1.127875 -1.420581 4 8 0 -0.882477 0.274282 -1.279838 5 7 0 -2.122206 2.064587 0.712284 6 7 0 1.551522 -1.020710 0.240332 7 7 0 -1.799309 2.770929 -0.407594 8 7 0 -3.447543 3.818504 0.734568 9 7 0 8.667960 0.997558 -1.656686 10 6 0 -1.573669 -0.217518 -0.146144 11 6 0 -0.893196 -1.575571 0.259507 12 6 0 -1.443140 0.809662 1.014609 13 6 0 -3.058502 -0.466897 -0.481501 14 6 0 -0.817702 -2.546622 -0.933237 15 6 0 0.479844 -1.401614 0.869999 16 6 0 -3.987537 -0.910946 0.464901 17 6 0 -3.547700 -0.259315 -1.777332 18 6 0 2.666005 -0.992335 1.062341 19 6 0 -5.327029 -1.140656 0.184126 20 6 0 -4.884643 -0.475724 -2.111484 21 6 0 -3.105105 2.705752 1.373561 22 6 0 2.426248 -1.373275 2.361498 23 6 0 -5.752018 -0.912991 -1.119125 24 6 0 3.961066 -0.571657 0.497220 25 6 0 -2.625358 3.807709 -0.347542 26 6 0 5.140614 -0.577180 1.264820 27 6 0 4.032790 -0.150877 -0.843176 28 6 0 6.350587 -0.175250 0.717344 29 6 0 5.238027 0.253022 -1.402132 30 6 0 6.408473 0.244186 -0.624158 31 6 0 7.654385 0.659482 -1.193632 32 1 0 -1.532749 -2.017337 1.027957 33 1 0 -0.384687 1.023911 1.175177 34 1 0 -1.874320 0.421549 1.936271 35 1 0 -0.168714 -2.144998 -1.712432 36 1 0 -1.810740 -2.717925 -1.355555 37 1 0 -0.414577 -3.508310 -0.604880 38 1 0 -1.072687 1.231647 -1.347227 39 1 0 -2.850948 0.074049 -2.536563 40 1 0 -6.007270 -1.483066 0.954136 41 1 0 -5.250572 -0.311524 -3.118360 42 1 0 -3.526920 2.336690 2.297576 43 1 0 3.115753 -1.435877 3.190182 44 1 0 -2.626843 4.576643 -1.107621 45 1 0 5.120000 -0.900708 2.299576 46 1 0 3.128178 -0.144314 -1.438814 47 1 0 7.251939 -0.185074 1.320091 48 1 0 5.279344 0.575945 -2.436619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466488 0.000000 3 F 8.798817 4.697010 0.000000 4 O 4.665466 4.289582 6.325977 0.000000 5 N 5.154473 3.666941 6.246529 2.951384 0.000000 6 N 2.575302 5.346140 8.760573 3.148376 4.820588 7 N 6.013134 4.804015 6.617498 2.799042 1.362831 8 N 7.242599 5.061101 6.487326 4.816524 2.198463 9 N 9.384206 12.887246 15.862272 9.585197 11.098569 10 C 3.910767 2.904313 5.695405 1.415935 2.499159 11 C 2.852353 3.098017 6.397122 2.406585 3.868620 12 C 3.742016 2.980909 6.412132 2.421872 1.458550 13 C 5.065582 2.381258 4.152928 2.433468 2.951302 14 C 3.921301 4.093940 6.409806 2.842855 5.066825 15 C 1.766446 4.158688 7.874812 3.047351 4.337060 16 C 5.270063 1.361533 3.602457 3.753702 3.520576 17 C 6.310332 3.628832 3.625500 2.763266 3.691983 18 C 2.552555 6.282431 10.028671 4.436422 5.691596 19 C 6.573686 2.343142 2.354176 4.888689 4.563269 20 C 7.452807 4.123814 2.364158 4.155896 4.696584 21 C 6.043796 3.891663 6.169453 4.229970 1.347023 22 C 1.723888 6.040257 10.205591 5.188586 5.935253 23 C 7.538994 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662083 11.190167 5.228141 6.633418 25 C 7.157662 5.454479 6.714492 4.048693 2.101158 26 C 4.723067 8.749511 12.494537 6.593778 7.748083 27 C 4.999945 8.098479 11.140242 4.952907 6.723965 28 C 6.100916 10.027597 13.602959 7.517183 8.763853 29 C 6.319806 9.462987 12.364888 6.121763 7.869279 30 C 6.794746 10.355759 13.551155 7.320436 8.824535 31 C 8.222123 11.748188 14.813855 8.545984 10.059253 32 H 2.777827 2.337515 6.100901 3.316668 4.136328 33 H 3.336367 3.898431 7.469126 2.614735 2.077559 34 H 3.494521 2.318498 6.360159 3.368797 2.063775 35 H 4.399921 4.957088 6.961673 2.559201 5.236027 36 H 4.789108 3.900664 5.475132 3.133800 5.219712 37 H 3.803874 4.596722 7.096056 3.870723 5.975625 38 H 5.272791 4.631058 6.426117 0.978401 2.457003 39 H 6.527057 4.507281 4.507533 2.343998 3.879215 40 H 6.968386 2.577446 2.617571 5.860239 5.266693 41 H 8.409078 5.207397 2.604806 4.775309 5.486930 42 H 5.952670 3.520409 6.183563 4.903519 2.135513 43 H 2.455641 6.854530 11.166302 6.236310 6.769744 44 H 8.089620 6.457825 7.224911 4.645728 3.142791 45 H 4.451921 8.718765 12.727444 7.086786 7.985112 46 H 4.934442 7.488877 10.225106 4.035573 6.088759 47 H 6.797085 10.879839 14.592163 8.552155 9.659451 48 H 7.142885 9.942801 12.487420 6.276718 8.180133 6 7 8 9 10 6 N 0.000000 7 N 5.101412 0.000000 8 N 6.975163 2.262436 0.000000 9 N 7.636477 10.689659 12.667329 0.000000 10 C 3.249815 3.008336 4.536136 10.423488 0.000000 11 C 2.506967 4.489780 5.987187 10.085063 1.572229 12 C 3.594129 2.448691 3.626180 10.459707 1.555469 13 C 4.698943 3.474845 4.471559 11.875840 1.542525 14 C 3.052686 5.432881 7.086075 10.151964 2.572105 15 C 1.300024 4.923099 6.533938 8.898619 2.579059 16 C 5.544696 4.371018 4.767810 12.973247 2.584759 17 C 5.536493 3.757051 4.790436 12.280743 2.561117 18 C 1.385127 6.021785 7.786338 6.883041 4.476115 19 C 6.879826 5.300513 5.331859 14.276564 3.879301 20 C 6.874028 4.792002 5.348426 13.640031 3.858987 21 C 6.070823 2.209494 1.328079 12.276212 3.633223 22 C 2.321377 6.534343 8.006428 7.792665 4.860388 23 C 7.429765 5.449904 5.579770 14.555924 4.346145 24 C 2.464456 6.721123 8.614948 5.408937 5.583245 25 C 6.411361 1.326979 1.359068 11.711099 4.165220 26 C 3.758707 7.884754 9.662280 4.843260 6.870355 27 C 2.843816 6.537589 8.613979 4.844121 5.650015 28 C 4.896262 8.738780 10.580819 3.518766 7.971276 29 C 4.232069 7.540097 9.628981 3.519030 6.942486 30 C 5.092866 8.590636 10.571799 2.595952 8.009760 31 C 6.490319 9.718457 11.702571 1.164495 9.328630 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967038 2.749253 4.169529 9.485281 2.168113 34 H 4.085671 3.319475 3.931720 11.152614 2.198920 35 H 2.834876 5.341140 7.232004 9.378996 2.853477 36 H 4.090501 5.570124 7.054973 11.121989 2.787635 37 H 3.281475 6.433137 8.042090 10.193214 3.518984 38 H 3.805250 1.944294 4.082357 9.748373 1.947732 39 H 5.318964 3.593273 5.007710 11.589318 2.725904 40 H 7.606485 6.136588 5.891270 15.110667 4.740152 41 H 7.619201 5.362926 5.929004 14.056163 4.728902 42 H 6.426116 3.239005 2.155243 12.889708 4.038680 43 H 3.364639 7.402638 8.758733 7.761491 5.882699 44 H 7.113794 2.106051 2.154526 11.861024 5.001759 45 H 4.121762 8.287734 9.905705 5.643000 7.159155 46 H 2.464436 5.817404 7.979199 5.660435 4.876855 47 H 5.861648 9.677187 11.438985 3.502133 8.946633 48 H 4.859221 7.683894 9.835098 3.502681 7.269088 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934028 3.901300 2.499266 0.000000 16 C 3.171571 3.120357 1.398558 3.831198 4.512467 17 C 3.595502 3.656066 1.400565 3.660213 4.953213 18 C 3.694945 4.487153 5.952269 4.305154 2.232443 19 C 4.455750 4.424707 2.458298 4.853789 5.853059 20 C 4.771049 4.823755 2.447798 4.713479 6.206789 21 C 4.946047 2.546788 3.675477 6.175836 5.475024 22 C 3.934208 4.642358 6.243928 4.770244 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559837 24 C 4.962682 5.601891 7.088244 5.365009 3.598152 25 C 5.687582 3.498768 4.298582 6.632358 6.185607 26 C 6.197927 6.732887 8.383752 6.649187 4.749564 27 C 5.245093 5.861725 7.107537 5.410635 4.137963 28 C 7.392084 7.861337 9.489639 7.728661 5.999408 29 C 6.610347 7.126604 8.378439 6.688029 5.526365 30 C 7.576724 8.040719 9.494715 7.752532 6.331651 31 C 8.953671 9.362898 10.795453 9.062184 7.744723 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593013 34 H 2.786149 1.089039 2.835003 4.261520 3.162743 35 H 2.176617 4.217929 3.561191 1.090703 2.764452 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170650 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791048 3.890228 2.135177 3.684109 4.987627 40 H 5.161862 5.107987 3.433495 5.623605 6.488170 41 H 5.656370 5.730185 3.432541 5.424090 7.066326 42 H 5.137705 2.884434 3.975272 6.451724 5.662778 43 H 4.967901 5.528026 7.248558 5.805894 3.511757 44 H 6.536383 4.482763 5.100554 7.351483 7.021541 45 H 6.385596 6.902993 8.649304 6.958190 4.881152 46 H 4.593935 5.275064 6.268613 4.647221 3.731634 47 H 8.330759 8.757124 10.470451 8.704798 6.895203 48 H 7.070952 7.560251 8.627263 7.013170 6.154646 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871040 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832082 4.349211 6.861371 4.598538 5.043222 22 C 6.704287 7.352474 1.374921 8.056572 8.617557 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851924 1.474285 9.310773 9.222858 25 C 4.978082 4.408593 7.281944 5.662862 5.153994 26 C 9.169211 9.211001 2.517349 10.538357 10.579012 27 C 8.161766 7.638602 2.491415 9.467905 9.013031 28 C 10.367343 10.208162 3.789829 11.729581 11.589778 29 C 9.484286 8.808648 3.773571 10.773995 10.173628 30 C 10.516531 10.035373 4.287112 11.844540 11.413364 31 C 11.863867 11.254848 5.718553 13.177854 12.623722 32 H 2.750840 3.875605 4.322192 3.984619 4.844363 33 H 4.150747 4.513162 3.658510 5.485825 5.770672 34 H 2.899338 4.129724 4.835015 4.175128 5.123618 35 H 4.565860 3.870085 4.130814 5.586936 5.018536 36 H 3.364176 3.039686 5.372627 4.150023 3.879146 37 H 4.544973 4.663376 4.312741 5.510037 5.607845 38 H 4.046092 2.921240 4.972920 5.106103 4.246199 39 H 3.357207 1.083064 6.672784 3.874098 2.149153 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978527 3.405836 1.083819 42 H 3.757393 4.831620 7.138665 4.449606 5.403045 43 H 7.626234 8.394170 2.219620 8.966833 9.645511 44 H 5.868386 4.968197 7.983513 6.453458 5.624217 45 H 9.290499 9.600083 2.749770 10.661759 10.942163 46 H 7.405758 6.685445 2.681141 8.667015 8.047833 47 H 11.295312 11.235290 4.663571 12.666254 12.615736 48 H 9.823683 8.890952 4.640233 11.059393 10.223421 21 22 23 24 25 21 C 0.000000 22 C 6.943367 0.000000 23 C 5.129808 8.900035 0.000000 24 C 7.838377 2.544364 9.852567 0.000000 25 C 2.099206 7.726591 5.714573 7.954461 0.000000 26 C 8.875886 3.033852 11.155510 1.407329 9.062963 27 C 8.001487 3.787502 9.818321 1.406721 7.761894 28 C 9.906609 4.420288 12.263357 2.432161 9.877527 29 C 9.128429 4.971504 11.055350 2.432748 8.693721 30 C 10.027879 5.233397 12.225449 2.812986 9.715211 31 C 11.249192 6.641120 13.498513 4.244442 10.784263 32 H 4.989921 4.226913 4.861252 5.705583 6.084155 33 H 3.204469 3.880104 6.150094 4.678785 3.884432 34 H 2.655006 4.679433 5.113999 6.091720 4.152823 35 H 6.455658 4.891450 5.748316 4.940956 6.582761 36 H 6.208037 5.794534 4.341354 6.430629 6.653089 37 H 7.054625 4.629044 5.957215 5.383754 7.647085 38 H 3.702215 5.725627 5.152440 5.656197 3.169582 39 H 4.720119 7.344014 3.376327 7.484939 4.333926 40 H 5.113186 8.550844 2.165305 10.020337 6.412798 41 H 5.821025 9.491560 2.147126 9.899210 5.615804 42 H 1.080712 7.014851 5.213955 8.232236 3.158063 43 H 7.691051 1.079840 9.873241 2.951859 8.542309 44 H 3.144080 8.542250 6.316878 8.513580 1.081195 45 H 9.028643 2.735590 11.396861 2.167922 9.442828 46 H 7.408518 4.055295 8.919133 2.150477 7.064880 47 H 10.753050 5.077760 13.250756 3.414148 10.783520 48 H 9.452647 5.912829 11.209088 3.415005 8.791636 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831100 6.161171 8.101651 7.543426 8.420628 33 H 5.753302 4.996796 6.856494 6.233113 7.070545 34 H 7.117416 6.553392 8.336129 7.858678 8.671327 35 H 6.285781 4.731253 7.230837 5.922806 7.081803 36 H 7.731137 6.403054 8.795986 7.649432 8.767241 37 H 6.553430 5.577473 7.656697 6.836312 7.786887 38 H 6.978522 5.313317 7.832421 6.386379 7.580612 39 H 8.873538 7.092531 9.763110 8.170097 9.456380 40 H 11.188944 10.286294 12.429122 11.619927 12.634282 41 H 11.280939 9.559449 12.219578 10.643066 11.935794 42 H 9.202358 8.555790 10.313687 9.739293 10.565375 43 H 2.923088 4.331300 4.262425 5.333458 5.311667 44 H 9.618927 8.171296 10.320137 8.979789 10.031992 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398074 1.083120 3.877357 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388727 3.254060 0.000000 34 H 10.032404 2.624856 1.777951 0.000000 35 H 8.326773 3.063759 4.292658 4.775907 0.000000 36 H 10.050955 2.499847 4.737042 4.549336 1.775347 37 H 9.100839 2.477795 4.869345 4.902254 1.773623 38 H 8.747157 4.050809 2.622789 3.475663 3.514580 39 H 10.606989 4.337897 4.556500 4.591383 3.577393 40 H 13.994436 4.506910 6.160133 4.655472 6.452710 41 H 13.083782 5.824427 6.625306 6.122562 5.582431 42 H 11.833138 4.954412 3.585638 2.555268 6.887905 43 H 6.648875 5.159639 4.729046 5.470206 5.943584 44 H 11.002509 7.017001 4.781248 5.205418 7.182524 45 H 4.589096 6.864615 5.938855 7.127472 6.753884 46 H 4.603559 5.596196 4.531877 6.061054 3.866148 47 H 2.682171 8.978489 7.733091 9.167130 8.252489 48 H 2.681943 8.070502 6.732532 8.385756 6.132643 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842662 0.000000 39 H 3.204986 4.743480 2.432439 0.000000 40 H 4.946757 6.149013 6.084081 4.957010 0.000000 41 H 4.553097 6.318534 4.793016 2.499070 4.304686 42 H 6.468367 7.230142 4.530891 5.380091 4.748421 43 H 6.824785 5.582177 6.726574 8.406961 9.393171 44 H 7.344265 8.397222 3.696189 4.729213 7.238660 45 H 8.043470 6.772517 7.496365 9.374134 11.223434 46 H 5.569858 4.956110 4.421417 6.082983 9.538074 47 H 9.782973 8.574664 8.855568 10.817081 13.327615 48 H 7.892247 7.242730 6.478041 8.146381 11.963460 41 42 43 44 45 41 H 0.000000 42 H 6.270277 0.000000 43 H 10.538370 7.691171 0.000000 44 H 5.900950 4.174075 9.359429 0.000000 45 H 11.715371 9.233092 2.257563 10.080870 0.000000 46 H 8.547062 8.025355 4.805819 7.450999 4.302911 47 H 13.267577 11.112991 4.708480 11.232010 2.452894 48 H 10.589216 10.152001 6.355269 8.959889 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478286 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690341 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275673216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1308 821. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000000606 -0.000003562 -0.000002569 2 9 0.000000382 -0.000002847 -0.000000833 3 9 -0.000000154 0.000000815 -0.000000196 4 8 -0.000000218 0.000001464 0.000000529 5 7 -0.000000528 -0.000001323 0.000003220 6 7 0.000000090 -0.000000316 -0.000001376 7 7 -0.000000155 0.000000440 0.000003814 8 7 -0.000000274 -0.000001703 0.000005710 9 7 -0.000000591 0.000003418 0.000000102 10 6 0.000000107 -0.000000102 0.000000237 11 6 0.000000181 -0.000000387 -0.000001788 12 6 0.000000159 -0.000001566 0.000001381 13 6 -0.000000197 0.000000203 -0.000000379 14 6 0.000000255 0.000000930 -0.000003292 15 6 0.000000464 -0.000000785 -0.000001695 16 6 0.000000210 -0.000001273 -0.000000254 17 6 -0.000000244 0.000001822 0.000000469 18 6 0.000000124 -0.000001116 -0.000001757 19 6 0.000000292 -0.000001050 -0.000000332 20 6 -0.000000306 0.000002034 0.000000359 21 6 -0.000000174 -0.000002133 0.000004406 22 6 0.000000640 -0.000002615 -0.000001888 23 6 -0.000000006 0.000000670 -0.000000369 24 6 0.000000320 -0.000000116 -0.000001266 25 6 -0.000000889 0.000000005 0.000005865 26 6 0.000000383 -0.000000921 -0.000001497 27 6 -0.000000192 0.000001769 -0.000000997 28 6 -0.000000012 -0.000000147 -0.000000988 29 6 -0.000000336 0.000002608 -0.000000301 30 6 -0.000000210 0.000001763 -0.000000681 31 6 -0.000000033 0.000002799 -0.000000457 32 1 0.000000532 -0.000001618 -0.000002299 33 1 0.000000020 -0.000001595 0.000001600 34 1 0.000000200 -0.000002893 0.000000945 35 1 0.000000003 0.000002270 -0.000002636 36 1 0.000000196 0.000001524 -0.000003160 37 1 0.000000369 0.000000747 -0.000004458 38 1 -0.000000447 0.000001673 0.000001966 39 1 -0.000000400 0.000002921 0.000000801 40 1 0.000000330 -0.000002196 -0.000000831 41 1 -0.000000532 0.000003341 0.000000580 42 1 -0.000000015 -0.000003562 0.000003792 43 1 0.000000870 -0.000003748 -0.000002314 44 1 -0.000000840 0.000001017 0.000006632 45 1 0.000000437 -0.000002355 -0.000001892 46 1 -0.000000197 0.000002366 -0.000000549 47 1 0.000000285 -0.000000697 -0.000001318 48 1 -0.000000507 0.000004026 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001816 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 0.000000066 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 7.09D-11 DEPred=-1.78D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 2.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00239 0.00292 0.00327 0.00521 Eigenvalues --- 0.00716 0.00962 0.01391 0.01423 0.01472 Eigenvalues --- 0.01739 0.01749 0.01892 0.02001 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02259 0.02403 Eigenvalues --- 0.02445 0.02566 0.02916 0.03760 0.04218 Eigenvalues --- 0.04800 0.04915 0.05306 0.05505 0.05600 Eigenvalues --- 0.05619 0.05757 0.05853 0.06310 0.07082 Eigenvalues --- 0.07957 0.08283 0.08339 0.09411 0.12682 Eigenvalues --- 0.14163 0.15064 0.15708 0.15976 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16017 Eigenvalues --- 0.16024 0.16062 0.16137 0.16329 0.17052 Eigenvalues --- 0.17866 0.18936 0.19533 0.20003 0.21985 Eigenvalues --- 0.22424 0.22748 0.23003 0.23906 0.23987 Eigenvalues --- 0.24151 0.24322 0.24818 0.24960 0.24995 Eigenvalues --- 0.25087 0.25558 0.25780 0.26065 0.26299 Eigenvalues --- 0.27005 0.27798 0.28483 0.28818 0.30430 Eigenvalues --- 0.31308 0.31758 0.33344 0.34223 0.34426 Eigenvalues --- 0.34538 0.34658 0.34692 0.34826 0.35096 Eigenvalues --- 0.35316 0.35435 0.35464 0.35535 0.35598 Eigenvalues --- 0.35639 0.35660 0.35720 0.35918 0.36102 Eigenvalues --- 0.36295 0.40741 0.41087 0.41265 0.41430 Eigenvalues --- 0.41991 0.42569 0.43853 0.44276 0.45119 Eigenvalues --- 0.45677 0.46136 0.46285 0.46867 0.47111 Eigenvalues --- 0.47180 0.48080 0.48724 0.49475 0.50531 Eigenvalues --- 0.51139 0.53122 0.53708 0.54725 0.59259 Eigenvalues --- 0.62921 0.63322 1.25500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.91521816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42219 0.57781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 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3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13968 0.00000 -0.00000 0.00000 -0.00000 3.13968 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.516927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779746 2.571911 2 9 0 -3.577712 -1.139380 1.743042 3 9 0 -7.049497 -1.127885 -1.420574 4 8 0 -0.882476 0.274266 -1.279844 5 7 0 -2.122203 2.064592 0.712262 6 7 0 1.551520 -1.020709 0.240341 7 7 0 -1.799306 2.770923 -0.407623 8 7 0 -3.447532 3.818514 0.734535 9 7 0 8.667951 0.997583 -1.656681 10 6 0 -1.573668 -0.217522 -0.146145 11 6 0 -0.893197 -1.575571 0.259519 12 6 0 -1.443139 0.809668 1.014599 13 6 0 -3.058501 -0.466903 -0.481500 14 6 0 -0.817703 -2.546634 -0.933216 15 6 0 0.479843 -1.401612 0.870010 16 6 0 -3.987538 -0.910941 0.464907 17 6 0 -3.547699 -0.259334 -1.777333 18 6 0 2.666004 -0.992336 1.062347 19 6 0 -5.327030 -1.140651 0.184134 20 6 0 -4.884642 -0.475744 -2.111483 21 6 0 -3.105097 2.705766 1.373538 22 6 0 2.426250 -1.373274 2.361505 23 6 0 -5.752018 -0.913000 -1.119120 24 6 0 3.961065 -0.571656 0.497224 25 6 0 -2.625352 3.807706 -0.347577 26 6 0 5.140631 -0.577267 1.264796 27 6 0 4.032768 -0.150787 -0.843146 28 6 0 6.350602 -0.175330 0.717321 29 6 0 5.238004 0.253119 -1.402100 30 6 0 6.408468 0.244198 -0.624153 31 6 0 7.654377 0.659501 -1.193627 32 1 0 -1.532750 -2.017330 1.027973 33 1 0 -0.384685 1.023918 1.175166 34 1 0 -1.874320 0.421564 1.936263 35 1 0 -0.168712 -2.145018 -1.712413 36 1 0 -1.810740 -2.717939 -1.355534 37 1 0 -0.414580 -3.508320 -0.604849 38 1 0 -1.072686 1.231631 -1.347242 39 1 0 -2.850945 0.074022 -2.536566 40 1 0 -6.007272 -1.483053 0.954146 41 1 0 -5.250571 -0.311554 -3.118361 42 1 0 -3.526911 2.336714 2.297557 43 1 0 3.115757 -1.435869 3.190189 44 1 0 -2.626835 4.576634 -1.107663 45 1 0 5.120031 -0.900874 2.299527 46 1 0 3.128143 -0.144158 -1.438761 47 1 0 7.251967 -0.185222 1.320045 48 1 0 5.279306 0.576113 -2.436566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798821 4.697009 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154487 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346139 8.760572 3.148374 4.820584 7 N 6.013148 4.804014 6.617498 2.799043 1.362831 8 N 7.242612 5.061101 6.487335 4.816526 2.198463 9 N 9.384205 12.887240 15.862268 9.585189 11.098550 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742029 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381259 4.152927 2.433468 2.951302 14 C 3.921295 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047352 4.337060 16 C 5.270068 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282433 10.028671 4.436423 5.691598 19 C 6.573691 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696585 21 C 6.043809 3.891664 6.169460 4.229973 1.347023 22 C 1.723888 6.040262 10.205593 5.188591 5.935263 23 C 7.538998 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190166 5.228140 6.633414 25 C 7.157675 5.454478 6.714495 4.048695 2.101158 26 C 4.723067 8.749525 12.494543 6.593794 7.748126 27 C 4.999944 8.098462 11.140232 4.952879 6.723903 28 C 6.100915 10.027607 13.602963 7.517195 8.763886 29 C 6.319805 9.462971 12.364878 6.121738 7.869219 30 C 6.794745 10.355756 13.551152 7.320430 8.824521 31 C 8.222122 11.748184 14.813851 8.545976 10.059235 32 H 2.777827 2.337517 6.100901 3.316668 4.136328 33 H 3.336381 3.898430 7.469126 2.614736 2.077559 34 H 3.494535 2.318495 6.360158 3.368797 2.063774 35 H 4.399914 4.957091 6.961676 2.559201 5.236027 36 H 4.789104 3.900668 5.475133 3.133799 5.219711 37 H 3.803863 4.596724 7.096056 3.870724 5.975626 38 H 5.272800 4.631058 6.426116 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343997 3.879216 40 H 6.968391 2.577447 2.617571 5.860240 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486932 42 H 5.952683 3.520412 6.183572 4.903522 2.135513 43 H 2.455643 6.854536 11.166306 6.236314 6.769754 44 H 8.089634 6.457824 7.224914 4.645729 3.142791 45 H 4.451919 8.718790 12.727455 7.086815 7.985196 46 H 4.934441 7.488847 10.225087 4.035517 6.088646 47 H 6.797085 10.879857 14.592172 8.552176 9.659510 48 H 7.142884 9.942776 12.487403 6.276677 8.180037 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689637 12.667300 0.000000 10 C 3.249812 3.008337 4.536139 10.423481 0.000000 11 C 2.506966 4.489780 5.987189 10.085063 1.572228 12 C 3.594125 2.448692 3.626180 10.459693 1.555469 13 C 4.698941 3.474845 4.471564 11.875834 1.542525 14 C 3.052687 5.432882 7.086078 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371017 4.767814 12.973241 2.584760 17 C 5.536491 3.757052 4.790444 12.280737 2.561117 18 C 1.385126 6.021788 7.786338 6.883040 4.476116 19 C 6.879825 5.300512 5.331864 14.276559 3.879301 20 C 6.874027 4.792002 5.348435 13.640026 3.858987 21 C 6.070818 2.209495 1.328079 12.276187 3.633225 22 C 2.321377 6.534353 8.006436 7.792663 4.860393 23 C 7.429764 5.449903 5.579778 14.555919 4.346145 24 C 2.464456 6.721120 8.614942 5.408936 5.583243 25 C 6.411357 1.326980 1.359067 11.711072 4.165222 26 C 3.758706 7.884801 9.662329 4.843260 6.870370 27 C 2.843818 6.537520 8.613903 4.844121 5.649991 28 C 4.896260 8.738816 10.580856 3.518766 7.971286 29 C 4.232070 7.540030 9.628904 3.519030 6.942464 30 C 5.092866 8.590622 10.571778 2.595952 8.009755 31 C 6.490319 9.718438 11.702545 1.164495 9.328623 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967033 2.749255 4.169527 9.485265 2.168114 34 H 4.085668 3.319475 3.931719 11.152601 2.198919 35 H 2.834875 5.341141 7.232007 9.379001 2.853477 36 H 4.090501 5.570123 7.054977 11.121994 2.787635 37 H 3.281479 6.433138 8.042092 10.193227 3.518983 38 H 3.805248 1.944295 4.082359 9.748360 1.947732 39 H 5.318961 3.593275 5.007718 11.589311 2.725903 40 H 7.606485 6.136587 5.891274 15.110662 4.740153 41 H 7.619200 5.362928 5.929015 14.056158 4.728903 42 H 6.426110 3.239005 2.155242 12.889683 4.038684 43 H 3.364639 7.402648 8.758741 7.761487 5.882703 44 H 7.113790 2.106051 2.154526 11.860995 5.001761 45 H 4.121758 8.287822 9.905805 5.643000 7.159182 46 H 2.464440 5.817276 7.979066 5.660436 4.876809 47 H 5.861647 9.677251 11.439056 3.502133 8.946653 48 H 4.859224 7.683785 9.834975 3.502681 7.269053 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660213 4.953213 18 C 3.694944 4.487155 5.952269 4.305152 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853059 20 C 4.771049 4.823756 2.447798 4.713480 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934209 4.642366 6.243932 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601888 7.088243 5.365009 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185608 26 C 6.197925 6.732920 8.383764 6.649166 4.749562 27 C 5.245094 5.861676 7.107519 5.410663 4.137964 28 C 7.392082 7.861360 9.489647 7.728645 5.999407 29 C 6.610349 7.126560 8.378421 6.688054 5.526366 30 C 7.576724 8.040708 9.494710 7.752536 6.331651 31 C 8.953670 9.362885 10.795447 9.062189 7.744723 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722761 38 H 3.239488 2.427670 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684107 4.987626 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656370 5.730186 3.432541 5.424090 7.066327 42 H 5.137707 2.884434 3.975278 6.451728 5.662778 43 H 4.967902 5.528034 7.248562 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021543 45 H 6.385590 6.903057 8.649326 6.958150 4.881148 46 H 4.593939 5.274977 6.268579 4.647275 3.731636 47 H 8.330755 8.757167 10.470467 8.704771 6.895201 48 H 7.070955 7.560182 8.627235 7.013211 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871040 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349218 6.861371 4.598543 5.043230 22 C 6.704291 7.352477 1.374921 8.056576 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851923 1.474285 9.310773 9.222856 25 C 4.978083 4.408598 7.281946 5.662863 5.153999 26 C 9.169222 9.211010 2.517348 10.538366 10.579020 27 C 8.161749 7.638585 2.491415 9.467891 9.013018 28 C 10.367351 10.208169 3.789828 11.729587 11.589783 29 C 9.484270 8.808632 3.773571 10.773982 10.173614 30 C 10.516527 10.035369 4.287112 11.844536 11.413360 31 C 11.863862 11.254843 5.718553 13.177849 12.623718 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658512 5.485825 5.770673 34 H 2.899336 4.129723 4.835017 4.175126 5.123617 35 H 4.565862 3.870087 4.130809 5.586938 5.018538 36 H 3.364179 3.039684 5.372625 4.150025 3.879145 37 H 4.544974 4.663375 4.312740 5.510038 5.607844 38 H 4.046092 2.921240 4.972922 5.106102 4.246199 39 H 3.357207 1.083064 6.672783 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978527 3.405836 1.083819 42 H 3.757399 4.831627 7.138664 4.449613 5.403054 43 H 7.626238 8.394174 2.219619 8.966837 9.645514 44 H 5.868387 4.968202 7.983515 6.453460 5.624222 45 H 9.290520 9.600100 2.749769 10.661776 10.942177 46 H 7.405729 6.685414 2.681141 8.666991 8.047809 47 H 11.295327 11.235303 4.663571 12.666267 12.615747 48 H 9.823659 8.890927 4.640233 11.059372 10.223400 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129815 8.900038 0.000000 24 C 7.838371 2.544364 9.852566 0.000000 25 C 2.099205 7.726601 5.714576 7.954457 0.000000 26 C 8.875931 3.033852 11.155517 1.407329 9.063013 27 C 8.001419 3.787500 9.818308 1.406721 7.761818 28 C 9.906643 4.420288 12.263363 2.432160 9.877566 29 C 9.128361 4.971503 11.055338 2.432748 8.693645 30 C 10.027861 5.233395 12.225445 2.812985 9.715193 31 C 11.249170 6.641118 13.498509 4.244442 10.784239 32 H 4.989923 4.226914 4.861252 5.705582 6.084157 33 H 3.204467 3.880114 6.150094 4.678782 3.884432 34 H 2.655005 4.679442 5.113997 6.091719 4.152822 35 H 6.455660 4.891444 5.748318 4.940953 6.582763 36 H 6.208041 5.794531 4.341355 6.430628 6.653090 37 H 7.054627 4.629038 5.957214 5.383756 7.647087 38 H 3.702217 5.725634 5.152439 5.656195 3.169584 39 H 4.720126 7.344015 3.376327 7.484936 4.333932 40 H 5.113190 8.550848 2.165306 10.020337 6.412799 41 H 5.821034 9.491562 2.147126 9.899209 5.615810 42 H 1.080712 7.014858 5.213964 8.232230 3.158063 43 H 7.691059 1.079840 9.873245 2.951858 8.542318 44 H 3.144079 8.542260 6.316880 8.513576 1.081195 45 H 9.028734 2.735591 11.396875 2.167922 9.442925 46 H 7.408399 4.055293 8.919111 2.150477 7.064744 47 H 10.753113 5.077760 13.250767 3.414148 10.783592 48 H 9.452540 5.912827 11.209069 3.415005 8.791511 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101648 7.543428 8.420628 33 H 5.753341 4.996740 6.856523 6.233062 7.070533 34 H 7.117448 6.553350 8.336153 7.858638 8.671318 35 H 6.285757 4.731281 7.230818 5.922832 7.081805 36 H 7.731117 6.403078 8.795970 7.649454 8.767243 37 H 6.553397 5.577519 7.656673 6.836354 7.786896 38 H 6.978550 5.313272 7.832443 6.386337 7.580603 39 H 8.873546 7.092512 9.763115 8.170079 9.456374 40 H 11.188953 10.286282 12.429129 11.619915 12.634279 41 H 11.280945 9.559437 12.219583 10.643054 11.935791 42 H 9.202400 8.555725 10.313718 9.739229 10.565357 43 H 2.923089 4.331296 4.262424 5.333454 5.311664 44 H 9.618980 8.171218 10.320179 8.979709 10.031973 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388713 3.254060 0.000000 34 H 10.032393 2.624855 1.777951 0.000000 35 H 8.326776 3.063759 4.292657 4.775905 0.000000 36 H 10.050958 2.499848 4.737042 4.549335 1.775347 37 H 9.100850 2.477794 4.869346 4.902252 1.773624 38 H 8.747146 4.050809 2.622791 3.475663 3.514580 39 H 10.606982 4.337895 4.556501 4.591381 3.577393 40 H 13.994432 4.506911 6.160132 4.655470 6.452713 41 H 13.083777 5.824426 6.625308 6.122561 5.582433 42 H 11.833116 4.954415 3.585636 2.555268 6.887908 43 H 6.648872 5.159641 4.729055 5.470215 5.943579 44 H 11.002484 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864607 5.938932 7.127535 6.753841 46 H 4.603559 5.596202 4.531774 6.060979 3.866210 47 H 2.682171 8.978485 7.733141 9.167172 8.252459 48 H 2.681943 8.070507 6.732453 8.385695 6.132687 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842663 0.000000 39 H 3.204982 4.743477 2.432438 0.000000 40 H 4.946761 6.149014 6.084080 4.957010 0.000000 41 H 4.553095 6.318533 4.793016 2.499071 4.304686 42 H 6.468372 7.230145 4.530893 5.380098 4.748427 43 H 6.824784 5.582172 6.726580 8.406963 9.393176 44 H 7.344266 8.397224 3.696191 4.729218 7.238661 45 H 8.043432 6.772452 7.496416 9.374150 11.223451 46 H 5.569905 4.956196 4.421327 6.082950 9.538053 47 H 9.782947 8.574622 8.855605 10.817093 13.327628 48 H 7.892285 7.242797 6.477972 8.146354 11.963441 41 42 43 44 45 41 H 0.000000 42 H 6.270287 0.000000 43 H 10.538373 7.691178 0.000000 44 H 5.900956 4.174074 9.359438 0.000000 45 H 11.715383 9.233179 2.257568 10.080971 0.000000 46 H 8.547041 8.025245 4.805814 7.450858 4.302911 47 H 13.267587 11.113052 4.708481 11.232087 2.452895 48 H 10.589197 10.151901 6.355264 8.959755 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275189962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2317 1077. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000616 -0.000003341 -0.000002361 2 9 0.000000436 -0.000002868 -0.000000789 3 9 -0.000000162 0.000000810 -0.000000215 4 8 -0.000000278 0.000001543 0.000000670 5 7 -0.000000205 -0.000001315 0.000003258 6 7 0.000000048 -0.000000155 -0.000001415 7 7 -0.000000456 0.000000381 0.000003974 8 7 -0.000000420 -0.000001565 0.000005772 9 7 -0.000000523 0.000003433 0.000000046 10 6 -0.000000065 -0.000000113 0.000000074 11 6 0.000000277 -0.000000475 -0.000001783 12 6 0.000000101 -0.000001701 0.000001425 13 6 -0.000000098 0.000000185 -0.000000076 14 6 0.000000209 0.000001124 -0.000003128 15 6 0.000000457 -0.000001053 -0.000001916 16 6 0.000000370 -0.000001168 -0.000000486 17 6 -0.000000212 0.000001803 0.000000502 18 6 0.000000245 -0.000001014 -0.000001795 19 6 0.000000169 -0.000001081 -0.000000414 20 6 -0.000000203 0.000002093 0.000000274 21 6 -0.000000303 -0.000002182 0.000004284 22 6 0.000000598 -0.000002815 -0.000002005 23 6 -0.000000068 0.000000629 -0.000000193 24 6 0.000000162 -0.000000085 -0.000001294 25 6 -0.000000631 0.000000002 0.000005667 26 6 0.000000344 -0.000000927 -0.000001463 27 6 -0.000000143 0.000001701 -0.000000793 28 6 0.000000140 -0.000000021 -0.000001160 29 6 -0.000000275 0.000002611 -0.000000414 30 6 -0.000000244 0.000001730 -0.000000582 31 6 -0.000000126 0.000002765 -0.000000356 32 1 0.000000474 -0.000001612 -0.000002312 33 1 0.000000032 -0.000001614 0.000001557 34 1 0.000000242 -0.000002859 0.000001000 35 1 0.000000008 0.000002220 -0.000002685 36 1 0.000000184 0.000001515 -0.000003181 37 1 0.000000407 0.000000724 -0.000004473 38 1 -0.000000410 0.000001624 0.000001940 39 1 -0.000000475 0.000002922 0.000000718 40 1 0.000000343 -0.000002188 -0.000000830 41 1 -0.000000502 0.000003346 0.000000583 42 1 0.000000034 -0.000003600 0.000003804 43 1 0.000000776 -0.000003794 -0.000002266 44 1 -0.000000869 0.000001048 0.000006657 45 1 0.000000491 -0.000002318 -0.000001916 46 1 -0.000000233 0.000002349 -0.000000585 47 1 0.000000240 -0.000000694 -0.000001328 48 1 -0.000000500 0.000003996 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006657 RMS 0.000001813 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 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 3.14D-11 DEPred=-2.52D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00239 0.00304 0.00331 0.00526 Eigenvalues --- 0.00712 0.00962 0.01403 0.01411 0.01471 Eigenvalues --- 0.01736 0.01747 0.01890 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02260 0.02404 Eigenvalues --- 0.02445 0.02576 0.02912 0.03755 0.04301 Eigenvalues --- 0.04805 0.04935 0.05309 0.05506 0.05618 Eigenvalues --- 0.05619 0.05779 0.05853 0.06329 0.07086 Eigenvalues --- 0.07935 0.08290 0.08346 0.09411 0.12717 Eigenvalues --- 0.14221 0.15105 0.15755 0.15973 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16018 Eigenvalues --- 0.16024 0.16064 0.16138 0.16354 0.17057 Eigenvalues --- 0.17865 0.18938 0.19612 0.20003 0.21989 Eigenvalues --- 0.22429 0.22756 0.23052 0.23943 0.24008 Eigenvalues --- 0.24154 0.24325 0.24823 0.24964 0.24996 Eigenvalues --- 0.25090 0.25564 0.25779 0.26080 0.26315 Eigenvalues --- 0.27101 0.27824 0.28510 0.28840 0.30496 Eigenvalues --- 0.31337 0.31775 0.33033 0.34241 0.34426 Eigenvalues --- 0.34538 0.34648 0.34695 0.34834 0.35106 Eigenvalues --- 0.35337 0.35436 0.35466 0.35534 0.35595 Eigenvalues --- 0.35638 0.35661 0.35728 0.35924 0.36117 Eigenvalues --- 0.36211 0.40741 0.41123 0.41269 0.41455 Eigenvalues --- 0.41992 0.42605 0.43856 0.44246 0.45126 Eigenvalues --- 0.45693 0.46159 0.46301 0.46873 0.47107 Eigenvalues --- 0.47180 0.48089 0.48750 0.49438 0.50647 Eigenvalues --- 0.51137 0.53195 0.53715 0.54733 0.59223 Eigenvalues --- 0.62787 0.63371 1.25564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.23611251D-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: 0.68197 0.31803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 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1.92917 A55 2.14360 -0.00000 -0.00000 0.00000 -0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 -0.00000 0.00000 -0.00000 2.10398 A59 2.25215 0.00000 0.00000 -0.00000 0.00000 2.25215 A60 2.06867 0.00000 0.00000 -0.00000 0.00000 2.06867 A61 2.08419 0.00000 -0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 -0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A65 2.06935 0.00000 -0.00000 0.00000 -0.00000 2.06935 A66 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15707 -0.00000 -0.00000 0.00000 -0.00000 2.15707 A69 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 0.00000 2.10101 A71 2.07090 0.00000 -0.00000 0.00000 -0.00000 2.07090 A72 2.11159 -0.00000 0.00000 -0.00000 0.00000 2.11159 A73 2.07514 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13923 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D102 0.00596 -0.00000 -0.00000 -0.00000 -0.00000 0.00596 D103 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D104 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D105 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 -0.00000 0.00000 3.13697 D112 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 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=-4.937067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779737 2.571911 2 9 0 -3.577713 -1.139388 1.743037 3 9 0 -7.049494 -1.127886 -1.420585 4 8 0 -0.882476 0.274276 -1.279838 5 7 0 -2.122210 2.064591 0.712273 6 7 0 1.551521 -1.020707 0.240338 7 7 0 -1.799313 2.770928 -0.407608 8 7 0 -3.447546 3.818508 0.734550 9 7 0 8.667958 0.997560 -1.656689 10 6 0 -1.573669 -0.217518 -0.146143 11 6 0 -0.893196 -1.575568 0.259517 12 6 0 -1.443144 0.809668 1.014606 13 6 0 -3.058501 -0.466900 -0.481501 14 6 0 -0.817701 -2.546626 -0.933220 15 6 0 0.479844 -1.401607 0.870009 16 6 0 -3.987538 -0.910944 0.464902 17 6 0 -3.547697 -0.259326 -1.777333 18 6 0 2.666006 -0.992331 1.062345 19 6 0 -5.327029 -1.140657 0.184126 20 6 0 -4.884639 -0.475738 -2.111487 21 6 0 -3.105109 2.705759 1.373549 22 6 0 2.426251 -1.373266 2.361504 23 6 0 -5.752015 -0.913000 -1.119128 24 6 0 3.961067 -0.571656 0.497222 25 6 0 -2.625362 3.807708 -0.347560 26 6 0 5.140627 -0.577239 1.264802 27 6 0 4.032778 -0.150819 -0.843158 28 6 0 6.350600 -0.175308 0.717326 29 6 0 5.238015 0.253081 -1.402114 30 6 0 6.408473 0.244187 -0.624158 31 6 0 7.654384 0.659483 -1.193634 32 1 0 -1.532748 -2.017330 1.027970 33 1 0 -0.384691 1.023919 1.175176 34 1 0 -1.874326 0.421559 1.936268 35 1 0 -0.168711 -2.145007 -1.712416 36 1 0 -1.810737 -2.717932 -1.355539 37 1 0 -0.414575 -3.508313 -0.604857 38 1 0 -1.072688 1.231641 -1.347232 39 1 0 -2.850943 0.074035 -2.536564 40 1 0 -6.007271 -1.483063 0.954136 41 1 0 -5.250566 -0.311544 -3.118365 42 1 0 -3.526925 2.336702 2.297565 43 1 0 3.115757 -1.435861 3.190188 44 1 0 -2.626846 4.576639 -1.107642 45 1 0 5.120022 -0.900818 2.299542 46 1 0 3.128156 -0.144212 -1.438781 47 1 0 7.251961 -0.185179 1.320057 48 1 0 5.279322 0.576049 -2.436588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665467 4.289583 6.325977 0.000000 5 N 5.154480 3.666940 6.246529 2.951385 0.000000 6 N 2.575301 5.346142 8.760572 3.148374 4.820590 7 N 6.013140 4.804015 6.617498 2.799044 1.362831 8 N 7.242605 5.061100 6.487331 4.816526 2.198463 9 N 9.384205 12.887248 15.862269 9.585195 11.098571 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742022 2.980909 6.412132 2.421872 1.458550 13 C 5.065586 2.381258 4.152928 2.433468 2.951302 14 C 3.921298 4.093940 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270068 1.361533 3.602457 3.753702 3.520575 17 C 6.310334 3.628832 3.625500 2.763266 3.691983 18 C 2.552555 6.282435 10.028672 4.436422 5.691602 19 C 6.573691 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696584 21 C 6.043803 3.891662 6.169457 4.229972 1.347023 22 C 1.723888 6.040263 10.205594 5.188587 5.935260 23 C 7.538998 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662087 11.190167 5.228140 6.633423 25 C 7.157667 5.454478 6.714493 4.048695 2.101158 26 C 4.723067 8.749524 12.494542 6.593788 7.748120 27 C 4.999945 8.098472 11.140235 4.952889 6.723934 28 C 6.100915 10.027608 13.602962 7.517192 8.763885 29 C 6.319805 9.462980 12.364881 6.121749 7.869251 30 C 6.794745 10.355762 13.551153 7.320434 8.824538 31 C 8.222123 11.748191 14.813853 8.545981 10.059255 32 H 2.777827 2.337516 6.100903 3.316668 4.136327 33 H 3.336373 3.898430 7.469126 2.614736 2.077559 34 H 3.494530 2.318496 6.360158 3.368797 2.063774 35 H 4.399916 4.957088 6.961672 2.559202 5.236028 36 H 4.789107 3.900663 5.475130 3.133801 5.219711 37 H 3.803869 4.596721 7.096054 3.870725 5.975626 38 H 5.272794 4.631058 6.426116 0.978401 2.457003 39 H 6.527058 4.507281 4.507533 2.343997 3.879215 40 H 6.968392 2.577447 2.617571 5.860239 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486931 42 H 5.952677 3.520409 6.183567 4.903521 2.135513 43 H 2.455643 6.854537 11.166307 6.236310 6.769751 44 H 8.089626 6.457824 7.224913 4.645730 3.142791 45 H 4.451919 8.718785 12.727452 7.086804 7.985174 46 H 4.934442 7.488860 10.225093 4.035538 6.088694 47 H 6.797085 10.879856 14.592170 8.552170 9.659500 48 H 7.142885 9.942789 12.487408 6.276694 8.180083 6 7 8 9 10 6 N 0.000000 7 N 5.101414 0.000000 8 N 6.975165 2.262437 0.000000 9 N 7.636478 10.689659 12.667329 0.000000 10 C 3.249814 3.008337 4.536138 10.423488 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594131 2.448692 3.626180 10.459709 1.555469 13 C 4.698942 3.474845 4.471562 11.875839 1.542525 14 C 3.052685 5.432883 7.086077 10.151965 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544696 4.371017 4.767811 12.973247 2.584759 17 C 5.536491 3.757052 4.790440 12.280739 2.561117 18 C 1.385126 6.021790 7.786343 6.883040 4.476116 19 C 6.879826 5.300512 5.331861 14.276563 3.879301 20 C 6.874026 4.792002 5.348431 13.640027 3.858987 21 C 6.070825 2.209495 1.328079 12.276212 3.633224 22 C 2.321377 6.534349 8.006434 7.792664 4.860391 23 C 7.429764 5.449904 5.579774 14.555922 4.346145 24 C 2.464456 6.721128 8.614953 5.408937 5.583246 25 C 6.411362 1.326979 1.359067 11.711099 4.165222 26 C 3.758706 7.884792 9.662323 4.843260 6.870367 27 C 2.843818 6.537553 8.613940 4.844121 5.650002 28 C 4.896261 8.738813 10.580856 3.518766 7.971285 29 C 4.232070 7.540065 9.628944 3.519030 6.942475 30 C 5.092866 8.590638 10.571801 2.595952 8.009760 31 C 6.490320 9.718458 11.702571 1.164495 9.328630 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967041 2.749254 4.169528 9.485284 2.168114 34 H 4.085674 3.319475 3.931719 11.152617 2.198919 35 H 2.834872 5.341143 7.232006 9.378996 2.853477 36 H 4.090499 5.570125 7.054975 11.121989 2.787635 37 H 3.281474 6.433139 8.042091 10.193216 3.518984 38 H 3.805249 1.944296 4.082359 9.748371 1.947732 39 H 5.318960 3.593274 5.007715 11.589313 2.725903 40 H 7.606486 6.136588 5.891271 15.110667 4.740153 41 H 7.619199 5.362927 5.929010 14.056158 4.728902 42 H 6.426118 3.239005 2.155242 12.889709 4.038682 43 H 3.364639 7.402643 8.758739 7.761488 5.882701 44 H 7.113796 2.106051 2.154526 11.861023 5.001761 45 H 4.121758 8.287797 9.905779 5.643000 7.159174 46 H 2.464440 5.817329 7.979121 5.660436 4.876828 47 H 5.861647 9.677239 11.439046 3.502133 8.946649 48 H 4.859224 7.683835 9.835033 3.502681 7.269069 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487158 5.952270 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946047 2.546788 3.675479 6.175838 5.475025 22 C 3.934209 4.642364 6.243931 4.770242 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601896 7.088244 5.365006 3.598152 25 C 5.687583 3.498768 4.298584 6.632360 6.185608 26 C 6.197925 6.732915 8.383761 6.649170 4.749562 27 C 5.245094 5.861701 7.107527 5.410651 4.137964 28 C 7.392083 7.861361 9.489646 7.728647 5.999408 29 C 6.610349 7.126584 8.378429 6.688042 5.526366 30 C 7.576724 8.040721 9.494714 7.752531 6.331651 31 C 8.953671 9.362900 10.795452 9.062184 7.744723 32 H 1.093024 2.828448 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217930 3.561191 1.090703 2.764451 36 H 2.180662 4.265755 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752814 3.809426 3.776309 39 H 3.791047 3.890227 2.135176 3.684108 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488172 41 H 5.656370 5.730185 3.432540 5.424089 7.066326 42 H 5.137705 2.884434 3.975275 6.451725 5.662779 43 H 4.967902 5.528032 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021542 45 H 6.385591 6.903041 8.649320 6.958160 4.881148 46 H 4.593938 5.275014 6.268592 4.647255 3.731636 47 H 8.330756 8.757161 10.470463 8.704776 6.895202 48 H 7.070955 7.560215 8.627247 7.013194 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832084 4.349215 6.861376 4.598540 5.043226 22 C 6.704292 7.352475 1.374921 8.056577 8.617558 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955909 7.851923 1.474285 9.310774 9.222856 25 C 4.978082 4.408596 7.281949 5.662862 5.153997 26 C 9.169221 9.211007 2.517348 10.538365 10.579017 27 C 8.161757 7.638590 2.491415 9.467897 9.013021 28 C 10.367351 10.208167 3.789828 11.729587 11.589781 29 C 9.484278 8.808637 3.773571 10.773988 10.173618 30 C 10.516531 10.035370 4.287112 11.844540 11.413361 31 C 11.863867 11.254845 5.718553 13.177853 12.623719 32 H 2.750841 3.875607 4.322191 3.984620 4.844365 33 H 4.150746 4.513163 3.658517 5.485825 5.770672 34 H 2.899336 4.129723 4.835022 4.175126 5.123617 35 H 4.565859 3.870085 4.130809 5.586935 5.018535 36 H 3.364175 3.039685 5.372624 4.150021 3.879145 37 H 4.544972 4.663375 4.312738 5.510036 5.607844 38 H 4.046092 2.921240 4.972921 5.106102 4.246198 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831624 7.138670 4.449609 5.403049 43 H 7.626239 8.394172 2.219620 8.966839 9.645514 44 H 5.868386 4.968200 7.983518 6.453459 5.624220 45 H 9.290515 9.600093 2.749769 10.661773 10.942172 46 H 7.405741 6.685424 2.681141 8.667000 8.047815 47 H 11.295325 11.235299 4.663571 12.666265 12.615743 48 H 9.823670 8.890935 4.640233 11.059380 10.223406 21 22 23 24 25 21 C 0.000000 22 C 6.943373 0.000000 23 C 5.129812 8.900038 0.000000 24 C 7.838382 2.544364 9.852567 0.000000 25 C 2.099205 7.726597 5.714575 7.954466 0.000000 26 C 8.875926 3.033851 11.155515 1.407329 9.063005 27 C 8.001453 3.787501 9.818312 1.406721 7.761854 28 C 9.906644 4.420287 12.263362 2.432160 9.877565 29 C 9.128397 4.971503 11.055342 2.432748 8.693684 30 C 10.027881 5.233395 12.225447 2.812985 9.715213 31 C 11.249194 6.641119 13.498511 4.244442 10.784263 32 H 4.989921 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880111 6.150094 4.678792 3.884432 34 H 2.655005 4.679442 5.113997 6.091727 4.152822 35 H 6.455660 4.891446 5.748315 4.940951 6.582764 36 H 6.208038 5.794532 4.341353 6.430626 6.653090 37 H 7.054626 4.629041 5.957213 5.383751 7.647087 38 H 3.702217 5.725630 5.152439 5.656198 3.169584 39 H 4.720123 7.344013 3.376327 7.484935 4.333929 40 H 5.113188 8.550850 2.165306 10.020339 6.412798 41 H 5.821030 9.491561 2.147126 9.899207 5.615807 42 H 1.080712 7.014859 5.213960 8.232241 3.158063 43 H 7.691057 1.079840 9.873245 2.951858 8.542314 44 H 3.144079 8.542255 6.316879 8.513585 1.081195 45 H 9.028712 2.735590 11.396870 2.167922 9.442899 46 H 7.408449 4.055294 8.919118 2.150477 7.064800 47 H 10.753105 5.077760 13.250764 3.414148 10.783580 48 H 9.452591 5.912827 11.209075 3.415005 8.791569 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161173 8.101649 7.543428 8.420628 33 H 5.753336 4.996770 6.856523 6.233091 7.070548 34 H 7.117445 6.553373 8.336154 7.858662 8.671332 35 H 6.285762 4.731268 7.230821 5.922820 7.081800 36 H 7.731121 6.403067 8.795972 7.649444 8.767239 37 H 6.553403 5.577499 7.656676 6.836335 7.786887 38 H 6.978542 5.313291 7.832439 6.386357 7.580611 39 H 8.873542 7.092517 9.763112 8.170084 9.456375 40 H 11.188953 10.286288 12.429130 11.619921 12.634283 41 H 11.280942 9.559439 12.219580 10.643056 11.935790 42 H 9.202397 8.555758 10.313721 9.739264 10.565378 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618970 8.171255 10.320176 8.979749 10.031993 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388730 3.254059 0.000000 34 H 10.032408 2.624853 1.777951 0.000000 35 H 8.326771 3.063759 4.292659 4.775906 0.000000 36 H 10.050954 2.499848 4.737043 4.549333 1.775347 37 H 9.100840 2.477795 4.869346 4.902252 1.773623 38 H 8.747156 4.050809 2.622790 3.475662 3.514581 39 H 10.606984 4.337897 4.556500 4.591381 3.577392 40 H 13.994436 4.506912 6.160132 4.655471 6.452709 41 H 13.083777 5.824429 6.625307 6.122560 5.582430 42 H 11.833140 4.954412 3.585637 2.555268 6.887907 43 H 6.648872 5.159641 4.729051 5.470215 5.943580 44 H 11.002508 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864608 5.938912 7.127521 6.753852 46 H 4.603559 5.596201 4.531820 6.061013 3.866186 47 H 2.682171 8.978485 7.733133 9.167167 8.252466 48 H 2.681943 8.070506 6.732493 8.385726 6.132669 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842664 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946756 6.149011 6.084080 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468368 7.230143 4.530893 5.380095 4.748423 43 H 6.824785 5.582174 6.726575 8.406961 9.393179 44 H 7.344267 8.397225 3.696191 4.729217 7.238660 45 H 8.043441 6.772469 7.496399 9.374143 11.223448 46 H 5.569887 4.956163 4.421362 6.082959 9.538061 47 H 9.782952 8.574631 8.855596 10.817088 13.327627 48 H 7.892269 7.242769 6.478002 8.146362 11.963450 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538372 7.691178 0.000000 44 H 5.900954 4.174074 9.359433 0.000000 45 H 11.715377 9.233159 2.257565 10.080943 0.000000 46 H 8.547046 8.025292 4.805815 7.450915 4.302911 47 H 13.267582 11.113045 4.708479 11.232072 2.452895 48 H 10.589201 10.151949 6.355265 8.959816 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690339 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2273284243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2733 1910. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000675 -0.000003321 -0.000002366 2 9 0.000000427 -0.000002862 -0.000000815 3 9 -0.000000070 0.000000824 -0.000000197 4 8 -0.000000266 0.000001531 0.000000595 5 7 -0.000000177 -0.000001353 0.000003230 6 7 0.000000193 -0.000000132 -0.000001455 7 7 -0.000000502 0.000000223 0.000004130 8 7 -0.000000435 -0.000001446 0.000005692 9 7 -0.000000405 0.000003480 -0.000000007 10 6 0.000000053 -0.000000041 0.000000150 11 6 0.000000247 -0.000000461 -0.000001798 12 6 0.000000030 -0.000001530 0.000001450 13 6 -0.000000031 0.000000167 -0.000000002 14 6 0.000000217 0.000001070 -0.000003145 15 6 0.000000355 -0.000001105 -0.000001841 16 6 0.000000145 -0.000001271 -0.000000338 17 6 -0.000000314 0.000001819 0.000000303 18 6 0.000000319 -0.000001028 -0.000001614 19 6 0.000000193 -0.000001044 -0.000000517 20 6 -0.000000325 0.000002052 0.000000323 21 6 -0.000000124 -0.000002311 0.000004196 22 6 0.000000593 -0.000002808 -0.000002114 23 6 -0.000000018 0.000000635 -0.000000138 24 6 0.000000162 -0.000000094 -0.000001300 25 6 -0.000000700 0.000000094 0.000005700 26 6 0.000000317 -0.000000936 -0.000001503 27 6 -0.000000126 0.000001713 -0.000000761 28 6 0.000000118 -0.000000058 -0.000001129 29 6 -0.000000292 0.000002625 -0.000000403 30 6 -0.000000160 0.000001764 -0.000000634 31 6 -0.000000363 0.000002684 -0.000000253 32 1 0.000000458 -0.000001612 -0.000002313 33 1 0.000000022 -0.000001632 0.000001559 34 1 0.000000248 -0.000002871 0.000000992 35 1 0.000000028 0.000002241 -0.000002705 36 1 0.000000158 0.000001513 -0.000003185 37 1 0.000000404 0.000000731 -0.000004468 38 1 -0.000000408 0.000001615 0.000001940 39 1 -0.000000428 0.000002932 0.000000699 40 1 0.000000375 -0.000002173 -0.000000850 41 1 -0.000000486 0.000003347 0.000000589 42 1 0.000000009 -0.000003603 0.000003838 43 1 0.000000726 -0.000003786 -0.000002324 44 1 -0.000000871 0.000001057 0.000006641 45 1 0.000000512 -0.000002316 -0.000001942 46 1 -0.000000218 0.000002368 -0.000000582 47 1 0.000000238 -0.000000705 -0.000001333 48 1 -0.000000504 0.000004013 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -2.82D-11 DEPred=-4.94D-12 R= 5.71D+00 Trust test= 5.71D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00237 0.00282 0.00326 0.00524 Eigenvalues --- 0.00712 0.00962 0.01398 0.01420 0.01472 Eigenvalues --- 0.01740 0.01753 0.01892 0.02001 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02260 0.02402 Eigenvalues --- 0.02445 0.02575 0.02915 0.03760 0.04238 Eigenvalues --- 0.04798 0.04907 0.05308 0.05504 0.05593 Eigenvalues --- 0.05619 0.05760 0.05858 0.06336 0.07090 Eigenvalues --- 0.07961 0.08295 0.08344 0.09408 0.12676 Eigenvalues --- 0.14165 0.15027 0.15676 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16019 Eigenvalues --- 0.16025 0.16062 0.16137 0.16339 0.17058 Eigenvalues --- 0.17868 0.18926 0.19523 0.19968 0.21981 Eigenvalues --- 0.22428 0.22745 0.22983 0.23912 0.23988 Eigenvalues --- 0.24165 0.24322 0.24835 0.24953 0.24994 Eigenvalues --- 0.25088 0.25566 0.25779 0.26081 0.26289 Eigenvalues --- 0.27086 0.27861 0.28496 0.28827 0.30421 Eigenvalues --- 0.31324 0.31755 0.33382 0.34237 0.34428 Eigenvalues --- 0.34538 0.34669 0.34694 0.34828 0.35102 Eigenvalues --- 0.35326 0.35436 0.35464 0.35535 0.35598 Eigenvalues --- 0.35641 0.35662 0.35732 0.35921 0.36110 Eigenvalues --- 0.36306 0.40693 0.41104 0.41249 0.41458 Eigenvalues --- 0.41990 0.42587 0.43835 0.44303 0.45153 Eigenvalues --- 0.45683 0.46148 0.46286 0.46884 0.47112 Eigenvalues --- 0.47172 0.48084 0.48734 0.49498 0.50479 Eigenvalues --- 0.51136 0.53113 0.53690 0.54767 0.59239 Eigenvalues --- 0.63034 0.63230 1.25455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.12243587D-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: 0.45414 0.54586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 0.00000 1.55795 A2 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 -0.00000 0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 -0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 -0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 -0.00000 0.00000 1.88947 A36 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0.00000 0.00000 1.92917 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 -0.00000 -0.00000 0.00000 -0.00000 2.21039 A57 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 -0.00000 -0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 0.00000 -0.00000 2.08419 A62 2.13033 0.00000 0.00000 -0.00000 0.00000 2.13033 A63 2.12476 0.00000 0.00000 -0.00000 0.00000 2.12476 A64 2.08908 -0.00000 -0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 0.00000 -0.00000 0.00000 2.15707 A69 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 -0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 0.00000 0.00000 0.00000 2.07090 A72 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 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-3.14068 D115 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.004287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779739 2.571912 2 9 0 -3.577713 -1.139385 1.743039 3 9 0 -7.049495 -1.127887 -1.420583 4 8 0 -0.882476 0.274272 -1.279839 5 7 0 -2.122208 2.064591 0.712268 6 7 0 1.551521 -1.020708 0.240340 7 7 0 -1.799310 2.770926 -0.407614 8 7 0 -3.447541 3.818511 0.734542 9 7 0 8.667955 0.997569 -1.656687 10 6 0 -1.573669 -0.217520 -0.146143 11 6 0 -0.893196 -1.575569 0.259519 12 6 0 -1.443143 0.809668 1.014604 13 6 0 -3.058501 -0.466902 -0.481501 14 6 0 -0.817702 -2.546630 -0.933217 15 6 0 0.479844 -1.401608 0.870011 16 6 0 -3.987539 -0.910943 0.464904 17 6 0 -3.547697 -0.259329 -1.777333 18 6 0 2.666005 -0.992332 1.062346 19 6 0 -5.327030 -1.140655 0.184128 20 6 0 -4.884639 -0.475741 -2.111486 21 6 0 -3.105105 2.705762 1.373543 22 6 0 2.426251 -1.373267 2.361505 23 6 0 -5.752016 -0.913001 -1.119126 24 6 0 3.961066 -0.571656 0.497223 25 6 0 -2.625357 3.807707 -0.347568 26 6 0 5.140630 -0.577253 1.264798 27 6 0 4.032773 -0.150803 -0.843152 28 6 0 6.350601 -0.175320 0.717322 29 6 0 5.238009 0.253100 -1.402108 30 6 0 6.408470 0.244191 -0.624157 31 6 0 7.654381 0.659490 -1.193633 32 1 0 -1.532749 -2.017329 1.027973 33 1 0 -0.384689 1.023919 1.175173 34 1 0 -1.874325 0.421561 1.936266 35 1 0 -0.168712 -2.145012 -1.712413 36 1 0 -1.810738 -2.717936 -1.355535 37 1 0 -0.414577 -3.508316 -0.604852 38 1 0 -1.072686 1.231637 -1.347235 39 1 0 -2.850943 0.074029 -2.536565 40 1 0 -6.007272 -1.483060 0.954139 41 1 0 -5.250567 -0.311549 -3.118364 42 1 0 -3.526921 2.336707 2.297560 43 1 0 3.115757 -1.435862 3.190189 44 1 0 -2.626840 4.576637 -1.107651 45 1 0 5.120028 -0.900847 2.299534 46 1 0 3.128149 -0.144184 -1.438771 47 1 0 7.251965 -0.185202 1.320049 48 1 0 5.279313 0.576080 -2.436578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665469 4.289583 6.325977 0.000000 5 N 5.154483 3.666940 6.246529 2.951384 0.000000 6 N 2.575301 5.346142 8.760572 3.148373 4.820588 7 N 6.013142 4.804015 6.617499 2.799044 1.362831 8 N 7.242608 5.061102 6.487333 4.816526 2.198463 9 N 9.384205 12.887246 15.862267 9.585192 11.098563 10 C 3.910772 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742024 2.980909 6.412132 2.421872 1.458550 13 C 5.065587 2.381259 4.152928 2.433468 2.951302 14 C 3.921297 4.093940 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520576 17 C 6.310335 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282435 10.028672 4.436421 5.691601 19 C 6.573692 2.343142 2.354176 4.888689 4.563269 20 C 7.452811 4.123814 2.364158 4.155896 4.696585 21 C 6.043806 3.891664 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188588 5.935262 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662087 11.190166 5.228139 6.633420 25 C 7.157670 5.454479 6.714495 4.048695 2.101158 26 C 4.723067 8.749526 12.494543 6.593790 7.748125 27 C 4.999945 8.098468 11.140232 4.952883 6.723919 28 C 6.100915 10.027609 13.602963 7.517193 8.763887 29 C 6.319805 9.462977 12.364878 6.121743 7.869237 30 C 6.794745 10.355760 13.551152 7.320432 8.824532 31 C 8.222123 11.748189 14.813851 8.545978 10.059247 32 H 2.777827 2.337517 6.100903 3.316668 4.136328 33 H 3.336375 3.898430 7.469126 2.614736 2.077559 34 H 3.494533 2.318496 6.360158 3.368797 2.063774 35 H 4.399916 4.957089 6.961672 2.559202 5.236028 36 H 4.789106 3.900664 5.475131 3.133801 5.219711 37 H 3.803867 4.596722 7.096055 3.870724 5.975626 38 H 5.272796 4.631058 6.426116 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343997 3.879215 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409081 5.207398 2.604806 4.775309 5.486931 42 H 5.952681 3.520411 6.183569 4.903521 2.135513 43 H 2.455643 6.854538 11.166307 6.236311 6.769752 44 H 8.089628 6.457825 7.224915 4.645730 3.142791 45 H 4.451919 8.718789 12.727454 7.086809 7.985187 46 H 4.934442 7.488854 10.225089 4.035527 6.088670 47 H 6.797085 10.879858 14.592171 8.552173 9.659507 48 H 7.142885 9.942783 12.487404 6.276685 8.180062 6 7 8 9 10 6 N 0.000000 7 N 5.101411 0.000000 8 N 6.975162 2.262437 0.000000 9 N 7.636477 10.689650 12.667317 0.000000 10 C 3.249813 3.008337 4.536138 10.423485 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594130 2.448692 3.626180 10.459703 1.555469 13 C 4.698942 3.474846 4.471563 11.875837 1.542525 14 C 3.052685 5.432883 7.086077 10.151967 2.572105 15 C 1.300024 4.923100 6.533938 8.898619 2.579059 16 C 5.544696 4.371018 4.767813 12.973245 2.584760 17 C 5.536491 3.757052 4.790442 12.280737 2.561117 18 C 1.385126 6.021789 7.786342 6.883040 4.476116 19 C 6.879826 5.300513 5.331863 14.276561 3.879301 20 C 6.874026 4.792003 5.348433 13.640025 3.858987 21 C 6.070823 2.209495 1.328079 12.276203 3.633225 22 C 2.321377 6.534349 8.006435 7.792664 4.860392 23 C 7.429764 5.449904 5.579776 14.555920 4.346145 24 C 2.464456 6.721124 8.614949 5.408937 5.583244 25 C 6.411360 1.326979 1.359067 11.711087 4.165222 26 C 3.758706 7.884797 9.662328 4.843260 6.870369 27 C 2.843818 6.537537 8.613923 4.844121 5.649996 28 C 4.896260 8.738816 10.580859 3.518766 7.971286 29 C 4.232070 7.540048 9.628926 3.519030 6.942470 30 C 5.092866 8.590631 10.571792 2.595952 8.009758 31 C 6.490320 9.718449 11.702561 1.164495 9.328627 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967039 2.749255 4.169528 9.485278 2.168114 34 H 4.085673 3.319475 3.931719 11.152612 2.198919 35 H 2.834873 5.341142 7.232006 9.378997 2.853477 36 H 4.090499 5.570125 7.054976 11.121991 2.787635 37 H 3.281476 6.433138 8.042092 10.193220 3.518983 38 H 3.805248 1.944295 4.082359 9.748366 1.947732 39 H 5.318960 3.593274 5.007716 11.589310 2.725903 40 H 7.606486 6.136588 5.891274 15.110665 4.740153 41 H 7.619199 5.362928 5.929012 14.056156 4.728903 42 H 6.426116 3.239005 2.155242 12.889700 4.038683 43 H 3.364639 7.402644 8.758739 7.761487 5.882702 44 H 7.113793 2.106051 2.154526 11.861010 5.001761 45 H 4.121758 8.287810 9.905794 5.643000 7.159179 46 H 2.464440 5.817302 7.979094 5.660436 4.876818 47 H 5.861647 9.677246 11.439054 3.502133 8.946651 48 H 4.859224 7.683811 9.835006 3.502681 7.269061 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487158 5.952270 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175838 5.475025 22 C 3.934209 4.642365 6.243932 4.770241 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601894 7.088243 5.365007 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197925 6.732920 8.383763 6.649167 4.749562 27 C 5.245094 5.861690 7.107523 5.410656 4.137964 28 C 7.392082 7.861363 9.489647 7.728645 5.999407 29 C 6.610349 7.126574 8.378425 6.688047 5.526366 30 C 7.576724 8.040717 9.494712 7.752533 6.331651 31 C 8.953671 9.362895 10.795450 9.062185 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809426 3.776309 39 H 3.791047 3.890227 2.135176 3.684108 4.987625 40 H 5.161863 5.107987 3.433495 5.623605 6.488173 41 H 5.656370 5.730185 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662779 43 H 4.967902 5.528033 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385591 6.903051 8.649323 6.958154 4.881148 46 H 4.593939 5.274997 6.268585 4.647265 3.731636 47 H 8.330756 8.757166 10.470465 8.704772 6.895201 48 H 7.070955 7.560200 8.627241 7.013202 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832085 4.349216 6.861375 4.598542 5.043227 22 C 6.704292 7.352476 1.374921 8.056577 8.617559 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851922 1.474285 9.310774 9.222856 25 C 4.978083 4.408597 7.281947 5.662864 5.153998 26 C 9.169222 9.211008 2.517348 10.538366 10.579018 27 C 8.161753 7.638587 2.491415 9.467894 9.013018 28 C 10.367352 10.208167 3.789828 11.729588 11.589782 29 C 9.484274 8.808633 3.773571 10.773985 10.173615 30 C 10.516529 10.035369 4.287112 11.844538 11.413360 31 C 11.863865 11.254843 5.718553 13.177852 12.623717 32 H 2.750842 3.875607 4.322191 3.984620 4.844365 33 H 4.150746 4.513163 3.658516 5.485825 5.770672 34 H 2.899336 4.129722 4.835021 4.175126 5.123616 35 H 4.565859 3.870085 4.130809 5.586935 5.018535 36 H 3.364176 3.039685 5.372624 4.150022 3.879145 37 H 4.544972 4.663375 4.312738 5.510036 5.607844 38 H 4.046092 2.921240 4.972920 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138669 4.449611 5.403051 43 H 7.626240 8.394173 2.219619 8.966839 9.645514 44 H 5.868388 4.968201 7.983516 6.453461 5.624222 45 H 9.290518 9.600096 2.749769 10.661776 10.942174 46 H 7.405735 6.685418 2.681141 8.666995 8.047811 47 H 11.295327 11.235301 4.663571 12.666267 12.615745 48 H 9.823664 8.890930 4.640233 11.059376 10.223402 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129813 8.900038 0.000000 24 C 7.838379 2.544364 9.852566 0.000000 25 C 2.099205 7.726598 5.714576 7.954462 0.000000 26 C 8.875931 3.033852 11.155517 1.407329 9.063010 27 C 8.001438 3.787501 9.818309 1.406721 7.761836 28 C 9.906646 4.420288 12.263362 2.432160 9.877567 29 C 9.128381 4.971503 11.055339 2.432748 8.693666 30 C 10.027874 5.233395 12.225446 2.812985 9.715204 31 C 11.249185 6.641119 13.498510 4.244442 10.784253 32 H 4.989922 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880112 6.150094 4.678789 3.884432 34 H 2.655005 4.679443 5.113997 6.091725 4.152822 35 H 6.455660 4.891445 5.748315 4.940952 6.582763 36 H 6.208039 5.794532 4.341353 6.430626 6.653091 37 H 7.054627 4.629040 5.957213 5.383752 7.647087 38 H 3.702217 5.725630 5.152439 5.656196 3.169584 39 H 4.720123 7.344013 3.376327 7.484934 4.333930 40 H 5.113190 8.550850 2.165306 10.020339 6.412800 41 H 5.821031 9.491561 2.147126 9.899207 5.615809 42 H 1.080712 7.014860 5.213961 8.232238 3.158063 43 H 7.691058 1.079840 9.873246 2.951858 8.542314 44 H 3.144079 8.542256 6.316881 8.513580 1.081195 45 H 9.028726 2.735591 11.396873 2.167922 9.442913 46 H 7.408425 4.055294 8.919114 2.150477 7.064772 47 H 10.753113 5.077760 13.250765 3.414148 10.783588 48 H 9.452568 5.912827 11.209071 3.415005 8.791541 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101649 7.543428 8.420628 33 H 5.753341 4.996757 6.856526 6.233080 7.070544 34 H 7.117449 6.553363 8.336156 7.858653 8.671328 35 H 6.285759 4.731274 7.230819 5.922825 7.081802 36 H 7.731118 6.403072 8.795970 7.649448 8.767240 37 H 6.553399 5.577508 7.656673 6.836343 7.786890 38 H 6.978545 5.313281 7.832440 6.386347 7.580607 39 H 8.873543 7.092513 9.763113 8.170080 9.456373 40 H 11.188955 10.286285 12.429131 11.619918 12.634282 41 H 11.280943 9.559436 12.219580 10.643053 11.935789 42 H 9.202402 8.555744 10.313723 9.739249 10.565371 43 H 2.923088 4.331297 4.262423 5.333454 5.311664 44 H 9.618975 8.171236 10.320178 8.979729 10.031984 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388725 3.254059 0.000000 34 H 10.032403 2.624854 1.777951 0.000000 35 H 8.326773 3.063759 4.292659 4.775906 0.000000 36 H 10.050955 2.499848 4.737043 4.549334 1.775347 37 H 9.100843 2.477795 4.869346 4.902252 1.773623 38 H 8.747151 4.050809 2.622791 3.475662 3.514581 39 H 10.606982 4.337897 4.556500 4.591381 3.577392 40 H 13.994435 4.506912 6.160133 4.655471 6.452710 41 H 13.083775 5.824429 6.625307 6.122560 5.582431 42 H 11.833132 4.954413 3.585636 2.555268 6.887907 43 H 6.648872 5.159641 4.729052 5.470216 5.943580 44 H 11.002497 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864607 5.938924 7.127531 6.753846 46 H 4.603559 5.596201 4.531799 6.060998 3.866198 47 H 2.682171 8.978485 7.733140 9.167173 8.252462 48 H 2.681943 8.070507 6.732476 8.385713 6.132677 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204984 4.743479 2.432438 0.000000 40 H 4.946757 6.149012 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380095 4.748425 43 H 6.824784 5.582174 6.726576 8.406961 9.393179 44 H 7.344267 8.397225 3.696191 4.729217 7.238662 45 H 8.043436 6.772459 7.496407 9.374146 11.223451 46 H 5.569896 4.956179 4.421344 6.082953 9.538057 47 H 9.782948 8.574625 8.855600 10.817089 13.327629 48 H 7.892276 7.242782 6.477987 8.146356 11.963445 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538373 7.691179 0.000000 44 H 5.900955 4.174074 9.359434 0.000000 45 H 11.715379 9.233173 2.257566 10.080957 0.000000 46 H 8.547042 8.025270 4.805815 7.450886 4.302911 47 H 13.267583 11.113053 4.708480 11.232081 2.452895 48 H 10.589197 10.151928 6.355265 8.959786 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2273749269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2527 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3373 1646. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003309 -0.000002362 2 9 0.000000457 -0.000002859 -0.000000822 3 9 0.000000013 0.000000839 -0.000000181 4 8 -0.000000270 0.000001556 0.000000579 5 7 -0.000000113 -0.000001315 0.000003104 6 7 0.000000328 -0.000000074 -0.000001543 7 7 -0.000000545 0.000000098 0.000004331 8 7 -0.000000486 -0.000001326 0.000005632 9 7 -0.000000436 0.000003468 0.000000008 10 6 0.000000128 0.000000031 0.000000151 11 6 0.000000264 -0.000000511 -0.000001833 12 6 -0.000000061 -0.000001387 0.000001443 13 6 0.000000064 0.000000155 0.000000082 14 6 0.000000215 0.000001055 -0.000003142 15 6 0.000000236 -0.000001136 -0.000001734 16 6 0.000000013 -0.000001317 -0.000000250 17 6 -0.000000395 0.000001842 0.000000158 18 6 0.000000387 -0.000001056 -0.000001485 19 6 0.000000185 -0.000001024 -0.000000620 20 6 -0.000000392 0.000002027 0.000000372 21 6 -0.000000009 -0.000002474 0.000004176 22 6 0.000000578 -0.000002769 -0.000002222 23 6 -0.000000020 0.000000621 -0.000000110 24 6 0.000000155 -0.000000096 -0.000001294 25 6 -0.000000704 0.000000115 0.000005668 26 6 0.000000183 -0.000000942 -0.000001539 27 6 -0.000000160 0.000001662 -0.000000650 28 6 0.000000092 -0.000000100 -0.000000960 29 6 -0.000000460 0.000002613 -0.000000514 30 6 -0.000000192 0.000001742 -0.000000590 31 6 -0.000000099 0.000002770 -0.000000374 32 1 0.000000436 -0.000001619 -0.000002292 33 1 0.000000026 -0.000001667 0.000001547 34 1 0.000000252 -0.000002895 0.000000998 35 1 0.000000038 0.000002251 -0.000002714 36 1 0.000000137 0.000001514 -0.000003192 37 1 0.000000406 0.000000728 -0.000004462 38 1 -0.000000415 0.000001605 0.000001945 39 1 -0.000000404 0.000002942 0.000000692 40 1 0.000000395 -0.000002169 -0.000000858 41 1 -0.000000463 0.000003351 0.000000601 42 1 -0.000000018 -0.000003606 0.000003877 43 1 0.000000689 -0.000003791 -0.000002354 44 1 -0.000000874 0.000001068 0.000006641 45 1 0.000000519 -0.000002290 -0.000001953 46 1 -0.000000201 0.000002355 -0.000000599 47 1 0.000000267 -0.000000679 -0.000001333 48 1 -0.000000475 0.000004005 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 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 0.000000045 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -4.96D-11 DEPred=-3.00D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00238 0.00298 0.00332 0.00528 Eigenvalues --- 0.00709 0.00962 0.01405 0.01413 0.01471 Eigenvalues --- 0.01740 0.01748 0.01892 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02261 0.02403 Eigenvalues --- 0.02445 0.02579 0.02914 0.03756 0.04349 Eigenvalues --- 0.04801 0.04928 0.05310 0.05506 0.05619 Eigenvalues --- 0.05635 0.05784 0.05841 0.06354 0.07098 Eigenvalues --- 0.07934 0.08314 0.08349 0.09410 0.12710 Eigenvalues --- 0.14263 0.15072 0.15776 0.15975 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16022 Eigenvalues --- 0.16026 0.16066 0.16139 0.16397 0.17057 Eigenvalues --- 0.17864 0.18933 0.19601 0.20003 0.21985 Eigenvalues --- 0.22433 0.22754 0.23046 0.23947 0.24010 Eigenvalues --- 0.24177 0.24331 0.24845 0.24992 0.24997 Eigenvalues --- 0.25089 0.25581 0.25785 0.26094 0.26285 Eigenvalues --- 0.27211 0.27871 0.28531 0.28850 0.30520 Eigenvalues --- 0.31484 0.31764 0.33133 0.34254 0.34429 Eigenvalues --- 0.34539 0.34648 0.34696 0.34829 0.35099 Eigenvalues --- 0.35289 0.35436 0.35473 0.35535 0.35603 Eigenvalues --- 0.35645 0.35665 0.35734 0.35942 0.36102 Eigenvalues --- 0.36232 0.40712 0.41205 0.41261 0.41491 Eigenvalues --- 0.41995 0.42568 0.43818 0.44386 0.45186 Eigenvalues --- 0.45738 0.46176 0.46305 0.46880 0.47116 Eigenvalues --- 0.47183 0.48094 0.48695 0.49654 0.50570 Eigenvalues --- 0.51142 0.53101 0.53716 0.54822 0.59264 Eigenvalues --- 0.62627 0.63371 1.25537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.52257283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49534 0.50466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.228737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779737 2.571912 2 9 0 -3.577714 -1.139389 1.743038 3 9 0 -7.049494 -1.127888 -1.420585 4 8 0 -0.882476 0.274275 -1.279837 5 7 0 -2.122210 2.064591 0.712271 6 7 0 1.551521 -1.020707 0.240340 7 7 0 -1.799311 2.770928 -0.407610 8 7 0 -3.447543 3.818511 0.734546 9 7 0 8.667957 0.997563 -1.656689 10 6 0 -1.573669 -0.217519 -0.146142 11 6 0 -0.893196 -1.575568 0.259519 12 6 0 -1.443144 0.809668 1.014606 13 6 0 -3.058501 -0.466901 -0.481501 14 6 0 -0.817701 -2.546627 -0.933218 15 6 0 0.479844 -1.401607 0.870010 16 6 0 -3.987539 -0.910945 0.464903 17 6 0 -3.547697 -0.259327 -1.777333 18 6 0 2.666006 -0.992332 1.062346 19 6 0 -5.327030 -1.140658 0.184126 20 6 0 -4.884639 -0.475739 -2.111487 21 6 0 -3.105108 2.705761 1.373546 22 6 0 2.426251 -1.373266 2.361505 23 6 0 -5.752015 -0.913001 -1.119128 24 6 0 3.961067 -0.571656 0.497222 25 6 0 -2.625359 3.807708 -0.347563 26 6 0 5.140629 -0.577246 1.264800 27 6 0 4.032775 -0.150812 -0.843155 28 6 0 6.350601 -0.175315 0.717323 29 6 0 5.238012 0.253089 -1.402112 30 6 0 6.408472 0.244188 -0.624158 31 6 0 7.654383 0.659486 -1.193634 32 1 0 -1.532748 -2.017329 1.027972 33 1 0 -0.384691 1.023919 1.175176 34 1 0 -1.874327 0.421560 1.936267 35 1 0 -0.168711 -2.145008 -1.712415 36 1 0 -1.810738 -2.717934 -1.355536 37 1 0 -0.414576 -3.508313 -0.604855 38 1 0 -1.072687 1.231639 -1.347233 39 1 0 -2.850943 0.074033 -2.536564 40 1 0 -6.007272 -1.483064 0.954136 41 1 0 -5.250566 -0.311546 -3.118365 42 1 0 -3.526925 2.336705 2.297562 43 1 0 3.115757 -1.435860 3.190189 44 1 0 -2.626841 4.576639 -1.107646 45 1 0 5.120025 -0.900832 2.299538 46 1 0 3.128153 -0.144199 -1.438776 47 1 0 7.251963 -0.185191 1.320053 48 1 0 5.279317 0.576063 -2.436583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665468 4.289583 6.325977 0.000000 5 N 5.154481 3.666941 6.246530 2.951384 0.000000 6 N 2.575301 5.346143 8.760572 3.148374 4.820590 7 N 6.013140 4.804017 6.617500 2.799043 1.362831 8 N 7.242607 5.061103 6.487334 4.816525 2.198463 9 N 9.384205 12.887248 15.862268 9.585193 11.098568 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742023 2.980910 6.412132 2.421872 1.458550 13 C 5.065587 2.381259 4.152927 2.433469 2.951303 14 C 3.921298 4.093939 6.409804 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520577 17 C 6.310335 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282436 10.028672 4.436422 5.691602 19 C 6.573692 2.343142 2.354176 4.888689 4.563270 20 C 7.452811 4.123814 2.364158 4.155896 4.696585 21 C 6.043805 3.891665 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188587 5.935261 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662088 11.190166 5.228140 6.633423 25 C 7.157668 5.454481 6.714496 4.048694 2.101158 26 C 4.723067 8.749526 12.494543 6.593789 7.748123 27 C 4.999944 8.098470 11.140233 4.952886 6.723928 28 C 6.100915 10.027610 13.602962 7.517192 8.763887 29 C 6.319805 9.462979 12.364879 6.121746 7.869245 30 C 6.794745 10.355762 13.551152 7.320433 8.824536 31 C 8.222123 11.748191 14.813852 8.545980 10.059252 32 H 2.777828 2.337516 6.100903 3.316668 4.136328 33 H 3.336373 3.898430 7.469126 2.614737 2.077559 34 H 3.494532 2.318496 6.360157 3.368797 2.063774 35 H 4.399917 4.957088 6.961671 2.559202 5.236028 36 H 4.789107 3.900663 5.475129 3.133802 5.219711 37 H 3.803868 4.596721 7.096054 3.870724 5.975626 38 H 5.272794 4.631059 6.426117 0.978401 2.457003 39 H 6.527058 4.507281 4.507533 2.343997 3.879214 40 H 6.968393 2.577447 2.617571 5.860240 5.266694 41 H 8.409081 5.207398 2.604805 4.775309 5.486931 42 H 5.952680 3.520413 6.183568 4.903521 2.135514 43 H 2.455643 6.854539 11.166307 6.236310 6.769751 44 H 8.089626 6.457827 7.224917 4.645729 3.142791 45 H 4.451919 8.718788 12.727453 7.086806 7.985181 46 H 4.934442 7.488858 10.225090 4.035533 6.088683 47 H 6.797085 10.879858 14.592171 8.552171 9.659505 48 H 7.142884 9.942787 12.487405 6.276690 8.180073 6 7 8 9 10 6 N 0.000000 7 N 5.101412 0.000000 8 N 6.975164 2.262436 0.000000 9 N 7.636477 10.689654 12.667323 0.000000 10 C 3.249814 3.008337 4.536138 10.423487 0.000000 11 C 2.506966 4.489780 5.987188 10.085063 1.572228 12 C 3.594132 2.448692 3.626180 10.459708 1.555469 13 C 4.698943 3.474846 4.471563 11.875838 1.542525 14 C 3.052685 5.432883 7.086077 10.151965 2.572105 15 C 1.300024 4.923099 6.533939 8.898619 2.579059 16 C 5.544697 4.371019 4.767815 12.973246 2.584760 17 C 5.536491 3.757052 4.790441 12.280738 2.561117 18 C 1.385126 6.021789 7.786343 6.883041 4.476117 19 C 6.879826 5.300514 5.331865 14.276562 3.879301 20 C 6.874026 4.792003 5.348433 13.640026 3.858987 21 C 6.070825 2.209495 1.328079 12.276209 3.633225 22 C 2.321377 6.534348 8.006435 7.792664 4.860391 23 C 7.429765 5.449905 5.579777 14.555921 4.346145 24 C 2.464456 6.721126 8.614951 5.408937 5.583245 25 C 6.411361 1.326979 1.359067 11.711093 4.165222 26 C 3.758706 7.884794 9.662326 4.843260 6.870368 27 C 2.843818 6.537545 8.613932 4.844121 5.650000 28 C 4.896260 8.738814 10.580858 3.518766 7.971286 29 C 4.232070 7.540057 9.628935 3.519030 6.942473 30 C 5.092866 8.590634 10.571797 2.595952 8.009759 31 C 6.490320 9.718454 11.702567 1.164495 9.328629 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967041 2.749254 4.169528 9.485283 2.168114 34 H 4.085676 3.319475 3.931720 11.152617 2.198919 35 H 2.834873 5.341142 7.232006 9.378996 2.853477 36 H 4.090499 5.570125 7.054975 11.121989 2.787635 37 H 3.281474 6.433138 8.042092 10.193217 3.518984 38 H 3.805249 1.944295 4.082358 9.748369 1.947732 39 H 5.318960 3.593274 5.007714 11.589311 2.725903 40 H 7.606486 6.136590 5.891275 15.110667 4.740153 41 H 7.619199 5.362928 5.929011 14.056157 4.728903 42 H 6.426118 3.239005 2.155242 12.889707 4.038683 43 H 3.364639 7.402642 8.758739 7.761488 5.882702 44 H 7.113794 2.106051 2.154526 11.861015 5.001761 45 H 4.121758 8.287803 9.905787 5.643001 7.159177 46 H 2.464440 5.817316 7.979108 5.660436 4.876823 47 H 5.861647 9.677242 11.439051 3.502133 8.946650 48 H 4.859224 7.683823 9.835020 3.502681 7.269066 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934030 3.901301 2.499265 0.000000 16 C 3.171571 3.120357 1.398558 3.831197 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487159 5.952270 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447798 4.713478 6.206790 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642366 6.243932 4.770242 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601896 7.088244 5.365006 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197925 6.732919 8.383763 6.649168 4.749562 27 C 5.245094 5.861697 7.107525 5.410653 4.137964 28 C 7.392082 7.861363 9.489647 7.728645 5.999407 29 C 6.610349 7.126581 8.378427 6.688044 5.526366 30 C 7.576724 8.040721 9.494713 7.752531 6.331651 31 C 8.953671 9.362899 10.795451 9.062184 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786149 1.089039 2.835001 4.261519 3.162747 35 H 2.176617 4.217930 3.561190 1.090703 2.764451 36 H 2.180662 4.265756 2.718087 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809426 3.776309 39 H 3.791047 3.890226 2.135176 3.684108 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488173 41 H 5.656370 5.730185 3.432541 5.424090 7.066326 42 H 5.137707 2.884434 3.975276 6.451726 5.662780 43 H 4.967902 5.528033 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385591 6.903047 8.649322 6.958157 4.881148 46 H 4.593938 5.275007 6.268588 4.647259 3.731636 47 H 8.330756 8.757165 10.470465 8.704774 6.895202 48 H 7.070955 7.560210 8.627244 7.013197 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680810 6.871039 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349215 6.861376 4.598543 5.043227 22 C 6.704293 7.352476 1.374921 8.056578 8.617559 23 C 2.371188 2.391557 8.696448 1.389572 1.388639 24 C 7.955909 7.851923 1.474285 9.310775 9.222856 25 C 4.978085 4.408597 7.281948 5.662865 5.153998 26 C 9.169222 9.211008 2.517348 10.538366 10.579017 27 C 8.161756 7.638588 2.491415 9.467896 9.013019 28 C 10.367352 10.208167 3.789828 11.729588 11.589781 29 C 9.484277 8.808635 3.773571 10.773986 10.173616 30 C 10.516531 10.035370 4.287112 11.844539 11.413360 31 C 11.863867 11.254844 5.718553 13.177853 12.623718 32 H 2.750841 3.875607 4.322191 3.984620 4.844365 33 H 4.150747 4.513163 3.658517 5.485825 5.770673 34 H 2.899335 4.129722 4.835024 4.175126 5.123616 35 H 4.565859 3.870084 4.130809 5.586934 5.018534 36 H 3.364174 3.039685 5.372624 4.150020 3.879145 37 H 4.544972 4.663376 4.312737 5.510035 5.607844 38 H 4.046093 2.921240 4.972920 5.106103 4.246199 39 H 3.357207 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757398 4.831624 7.138672 4.449611 5.403050 43 H 7.626240 8.394173 2.219619 8.966840 9.645514 44 H 5.868389 4.968202 7.983516 6.453462 5.624222 45 H 9.290517 9.600095 2.749769 10.661775 10.942173 46 H 7.405738 6.685421 2.681141 8.666998 8.047813 47 H 11.295327 11.235300 4.663571 12.666267 12.615744 48 H 9.823667 8.890932 4.640233 11.059378 10.223404 21 22 23 24 25 21 C 0.000000 22 C 6.943375 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838382 2.544364 9.852567 0.000000 25 C 2.099205 7.726597 5.714578 7.954464 0.000000 26 C 8.875930 3.033852 11.155516 1.407329 9.063007 27 C 8.001447 3.787501 9.818311 1.406721 7.761845 28 C 9.906647 4.420288 12.263362 2.432160 9.877565 29 C 9.128391 4.971503 11.055340 2.432748 8.693675 30 C 10.027879 5.233395 12.225446 2.812985 9.715208 31 C 11.249191 6.641119 13.498510 4.244442 10.784258 32 H 4.989922 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880111 6.150094 4.678792 3.884432 34 H 2.655005 4.679444 5.113996 6.091728 4.152822 35 H 6.455659 4.891446 5.748314 4.940951 6.582763 36 H 6.208039 5.794532 4.341352 6.430626 6.653091 37 H 7.054627 4.629040 5.957213 5.383751 7.647087 38 H 3.702216 5.725629 5.152440 5.656197 3.169584 39 H 4.720122 7.344013 3.376327 7.484935 4.333929 40 H 5.113191 8.550851 2.165306 10.020340 6.412802 41 H 5.821030 9.491562 2.147126 9.899207 5.615809 42 H 1.080712 7.014861 5.213961 8.232242 3.158063 43 H 7.691058 1.079840 9.873246 2.951858 8.542313 44 H 3.144079 8.542255 6.316882 8.513581 1.081195 45 H 9.028720 2.735590 11.396872 2.167922 9.442906 46 H 7.408438 4.055294 8.919116 2.150477 7.064786 47 H 10.753110 5.077760 13.250765 3.414148 10.783583 48 H 9.452580 5.912827 11.209072 3.415005 8.791555 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459370 2.459160 1.431457 32 H 6.831097 6.161173 8.101649 7.543428 8.420628 33 H 5.753340 4.996766 6.856526 6.233088 7.070548 34 H 7.117450 6.553370 8.336158 7.858659 8.671332 35 H 6.285760 4.731271 7.230820 5.922822 7.081801 36 H 7.731119 6.403069 8.795971 7.649445 8.767239 37 H 6.553401 5.577502 7.656673 6.836338 7.786887 38 H 6.978544 5.313286 7.832439 6.386352 7.580609 39 H 8.873542 7.092515 9.763112 8.170081 9.456374 40 H 11.188955 10.286287 12.429131 11.619920 12.634283 41 H 11.280942 9.559437 12.219580 10.643054 11.935789 42 H 9.202402 8.555753 10.313724 9.739259 10.565377 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618972 8.171244 10.320176 8.979738 10.031987 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388730 3.254058 0.000000 34 H 10.032408 2.624854 1.777951 0.000000 35 H 8.326771 3.063759 4.292660 4.775906 0.000000 36 H 10.050954 2.499847 4.737043 4.549333 1.775347 37 H 9.100841 2.477795 4.869346 4.902253 1.773623 38 H 8.747153 4.050809 2.622791 3.475663 3.514581 39 H 10.606982 4.337897 4.556501 4.591380 3.577392 40 H 13.994436 4.506912 6.160133 4.655470 6.452709 41 H 13.083776 5.824429 6.625307 6.122560 5.582430 42 H 11.833138 4.954414 3.585637 2.555268 6.887907 43 H 6.648872 5.159641 4.729051 5.470217 5.943581 44 H 11.002502 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864608 5.938919 7.127528 6.753849 46 H 4.603559 5.596201 4.531812 6.061007 3.866191 47 H 2.682171 8.978485 7.733138 9.167172 8.252464 48 H 2.681943 8.070506 6.732487 8.385722 6.132672 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946755 6.149011 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468369 7.230144 4.530892 5.380094 4.748426 43 H 6.824785 5.582174 6.726575 8.406961 9.393180 44 H 7.344267 8.397224 3.696190 4.729216 7.238664 45 H 8.043439 6.772464 7.496403 9.374144 11.223451 46 H 5.569891 4.956170 4.421353 6.082956 9.538059 47 H 9.782950 8.574627 8.855598 10.817088 13.327629 48 H 7.892272 7.242774 6.477995 8.146359 11.963447 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538373 7.691181 0.000000 44 H 5.900955 4.174074 9.359432 0.000000 45 H 11.715378 9.233168 2.257566 10.080949 0.000000 46 H 8.547044 8.025283 4.805815 7.450900 4.302911 47 H 13.267583 11.113051 4.708480 11.232075 2.452895 48 H 10.589198 10.151940 6.355265 8.959800 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2272530563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 375. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000649 -0.000003341 -0.000002356 2 9 0.000000442 -0.000002862 -0.000000803 3 9 -0.000000154 0.000000813 -0.000000216 4 8 -0.000000286 0.000001529 0.000000654 5 7 -0.000000279 -0.000001237 0.000003265 6 7 0.000000075 -0.000000146 -0.000001463 7 7 -0.000000421 0.000000335 0.000003942 8 7 -0.000000415 -0.000001614 0.000005818 9 7 -0.000000429 0.000003469 0.000000005 10 6 -0.000000043 -0.000000110 0.000000073 11 6 0.000000252 -0.000000475 -0.000001792 12 6 0.000000086 -0.000001679 0.000001427 13 6 -0.000000100 0.000000179 -0.000000049 14 6 0.000000211 0.000001117 -0.000003134 15 6 0.000000420 -0.000001060 -0.000001883 16 6 0.000000326 -0.000001175 -0.000000491 17 6 -0.000000191 0.000001804 0.000000502 18 6 0.000000247 -0.000001023 -0.000001733 19 6 0.000000202 -0.000001067 -0.000000428 20 6 -0.000000230 0.000002086 0.000000270 21 6 -0.000000288 -0.000002223 0.000004326 22 6 0.000000577 -0.000002815 -0.000002022 23 6 -0.000000078 0.000000619 -0.000000154 24 6 0.000000161 -0.000000086 -0.000001304 25 6 -0.000000626 0.000000025 0.000005650 26 6 0.000000365 -0.000000933 -0.000001477 27 6 -0.000000107 0.000001727 -0.000000822 28 6 0.000000164 0.000000009 -0.000001282 29 6 -0.000000165 0.000002629 -0.000000348 30 6 -0.000000137 0.000001772 -0.000000636 31 6 -0.000000464 0.000002648 -0.000000204 32 1 0.000000480 -0.000001612 -0.000002311 33 1 0.000000035 -0.000001614 0.000001561 34 1 0.000000246 -0.000002864 0.000000989 35 1 0.000000010 0.000002222 -0.000002684 36 1 0.000000186 0.000001518 -0.000003176 37 1 0.000000406 0.000000727 -0.000004470 38 1 -0.000000411 0.000001628 0.000001947 39 1 -0.000000461 0.000002921 0.000000712 40 1 0.000000347 -0.000002183 -0.000000836 41 1 -0.000000502 0.000003347 0.000000572 42 1 0.000000047 -0.000003582 0.000003774 43 1 0.000000765 -0.000003797 -0.000002268 44 1 -0.000000865 0.000001055 0.000006641 45 1 0.000000498 -0.000002331 -0.000001909 46 1 -0.000000242 0.000002359 -0.000000580 47 1 0.000000216 -0.000000710 -0.000001333 48 1 -0.000000517 0.000004000 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 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 0.000000030 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 6.55D-11 DEPred=-2.23D-12 R=-2.94D+01 Trust test=-2.94D+01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00234 0.00268 0.00326 0.00526 Eigenvalues --- 0.00710 0.00963 0.01402 0.01420 0.01472 Eigenvalues --- 0.01742 0.01756 0.01894 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02402 Eigenvalues --- 0.02445 0.02580 0.02918 0.03759 0.04276 Eigenvalues --- 0.04801 0.04913 0.05312 0.05504 0.05601 Eigenvalues --- 0.05619 0.05768 0.05855 0.06361 0.07099 Eigenvalues --- 0.07960 0.08308 0.08349 0.09408 0.12672 Eigenvalues --- 0.14186 0.15004 0.15688 0.15974 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16023 Eigenvalues --- 0.16027 0.16062 0.16138 0.16359 0.17058 Eigenvalues --- 0.17858 0.18927 0.19532 0.19965 0.21981 Eigenvalues --- 0.22434 0.22744 0.22979 0.23921 0.23999 Eigenvalues --- 0.24191 0.24326 0.24836 0.24951 0.24994 Eigenvalues --- 0.25088 0.25573 0.25776 0.26094 0.26304 Eigenvalues --- 0.27189 0.27930 0.28509 0.28832 0.30448 Eigenvalues --- 0.31355 0.31784 0.33472 0.34242 0.34430 Eigenvalues --- 0.34540 0.34666 0.34697 0.34835 0.35109 Eigenvalues --- 0.35330 0.35436 0.35466 0.35535 0.35604 Eigenvalues --- 0.35648 0.35662 0.35744 0.35924 0.36117 Eigenvalues --- 0.36334 0.40680 0.41091 0.41291 0.41452 Eigenvalues --- 0.41997 0.42600 0.43862 0.44326 0.45187 Eigenvalues --- 0.45699 0.46156 0.46300 0.46899 0.47113 Eigenvalues --- 0.47173 0.48095 0.48746 0.49544 0.50482 Eigenvalues --- 0.51144 0.53107 0.53686 0.54810 0.59289 Eigenvalues --- 0.62916 0.63226 1.25462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.79891594D-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: 0.59529 0.40471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 -0.00000 0.00000 2.54550 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 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0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 0.00000 0.00000 3.13819 D101 -3.13923 -0.00000 0.00000 -0.00000 0.00000 -3.13923 D102 0.00596 0.00000 0.00000 -0.00000 0.00000 0.00596 D103 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D104 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D105 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D106 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D107 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D108 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D112 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 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=-5.694781D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779736 2.571912 2 9 0 -3.577714 -1.139388 1.743038 3 9 0 -7.049494 -1.127888 -1.420585 4 8 0 -0.882476 0.274274 -1.279838 5 7 0 -2.122210 2.064591 0.712271 6 7 0 1.551521 -1.020707 0.240340 7 7 0 -1.799311 2.770928 -0.407610 8 7 0 -3.447543 3.818511 0.734545 9 7 0 8.667956 0.997564 -1.656689 10 6 0 -1.573669 -0.217519 -0.146142 11 6 0 -0.893196 -1.575568 0.259519 12 6 0 -1.443144 0.809668 1.014605 13 6 0 -3.058501 -0.466901 -0.481501 14 6 0 -0.817701 -2.546628 -0.933218 15 6 0 0.479844 -1.401607 0.870010 16 6 0 -3.987539 -0.910945 0.464903 17 6 0 -3.547697 -0.259328 -1.777333 18 6 0 2.666006 -0.992331 1.062346 19 6 0 -5.327030 -1.140657 0.184126 20 6 0 -4.884639 -0.475740 -2.111487 21 6 0 -3.105108 2.705761 1.373545 22 6 0 2.426251 -1.373265 2.361506 23 6 0 -5.752015 -0.913002 -1.119128 24 6 0 3.961067 -0.571656 0.497222 25 6 0 -2.625359 3.807708 -0.347564 26 6 0 5.140629 -0.577249 1.264799 27 6 0 4.032775 -0.150809 -0.843154 28 6 0 6.350601 -0.175317 0.717322 29 6 0 5.238011 0.253092 -1.402111 30 6 0 6.408472 0.244188 -0.624158 31 6 0 7.654382 0.659486 -1.193634 32 1 0 -1.532748 -2.017329 1.027973 33 1 0 -0.384691 1.023919 1.175176 34 1 0 -1.874327 0.421560 1.936267 35 1 0 -0.168711 -2.145009 -1.712414 36 1 0 -1.810738 -2.717934 -1.355536 37 1 0 -0.414576 -3.508314 -0.604853 38 1 0 -1.072686 1.231639 -1.347233 39 1 0 -2.850942 0.074032 -2.536564 40 1 0 -6.007272 -1.483063 0.954136 41 1 0 -5.250566 -0.311547 -3.118365 42 1 0 -3.526925 2.336705 2.297562 43 1 0 3.115757 -1.435859 3.190189 44 1 0 -2.626841 4.576639 -1.107647 45 1 0 5.120026 -0.900837 2.299536 46 1 0 3.128152 -0.144193 -1.438774 47 1 0 7.251964 -0.185196 1.320051 48 1 0 5.279316 0.576069 -2.436582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665468 4.289583 6.325977 0.000000 5 N 5.154481 3.666941 6.246529 2.951384 0.000000 6 N 2.575301 5.346142 8.760572 3.148374 4.820590 7 N 6.013140 4.804016 6.617500 2.799043 1.362831 8 N 7.242607 5.061103 6.487333 4.816525 2.198463 9 N 9.384205 12.887247 15.862268 9.585193 11.098568 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742023 2.980909 6.412132 2.421872 1.458550 13 C 5.065587 2.381259 4.152927 2.433468 2.951302 14 C 3.921298 4.093939 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520576 17 C 6.310335 3.628832 3.625500 2.763266 3.691983 18 C 2.552555 6.282436 10.028672 4.436421 5.691602 19 C 6.573692 2.343142 2.354176 4.888689 4.563269 20 C 7.452811 4.123814 2.364158 4.155896 4.696584 21 C 6.043805 3.891665 6.169458 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188587 5.935261 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662088 11.190166 5.228139 6.633423 25 C 7.157668 5.454480 6.714496 4.048695 2.101158 26 C 4.723067 8.749527 12.494543 6.593790 7.748125 27 C 4.999945 8.098470 11.140233 4.952886 6.723926 28 C 6.100915 10.027610 13.602963 7.517193 8.763889 29 C 6.319805 9.462979 12.364879 6.121745 7.869243 30 C 6.794745 10.355762 13.551152 7.320433 8.824536 31 C 8.222123 11.748190 14.813851 8.545980 10.059252 32 H 2.777828 2.337516 6.100903 3.316668 4.136328 33 H 3.336373 3.898430 7.469126 2.614737 2.077559 34 H 3.494532 2.318496 6.360157 3.368797 2.063774 35 H 4.399916 4.957088 6.961671 2.559202 5.236028 36 H 4.789107 3.900663 5.475130 3.133802 5.219711 37 H 3.803868 4.596721 7.096054 3.870724 5.975626 38 H 5.272794 4.631059 6.426117 0.978401 2.457003 39 H 6.527058 4.507281 4.507533 2.343997 3.879214 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409081 5.207398 2.604805 4.775309 5.486931 42 H 5.952680 3.520412 6.183568 4.903521 2.135514 43 H 2.455643 6.854539 11.166307 6.236310 6.769751 44 H 8.089626 6.457827 7.224916 4.645729 3.142791 45 H 4.451919 8.718789 12.727454 7.086807 7.985184 46 H 4.934442 7.488856 10.225090 4.035531 6.088680 47 H 6.797085 10.879859 14.592171 8.552172 9.659507 48 H 7.142885 9.942786 12.487405 6.276688 8.180071 6 7 8 9 10 6 N 0.000000 7 N 5.101412 0.000000 8 N 6.975164 2.262437 0.000000 9 N 7.636477 10.689654 12.667323 0.000000 10 C 3.249814 3.008337 4.536138 10.423486 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594132 2.448692 3.626180 10.459708 1.555469 13 C 4.698942 3.474846 4.471563 11.875838 1.542525 14 C 3.052685 5.432883 7.086077 10.151965 2.572105 15 C 1.300024 4.923099 6.533938 8.898619 2.579059 16 C 5.544696 4.371019 4.767814 12.973246 2.584760 17 C 5.536491 3.757052 4.790441 12.280738 2.561117 18 C 1.385126 6.021789 7.786343 6.883040 4.476116 19 C 6.879826 5.300514 5.331864 14.276562 3.879301 20 C 6.874026 4.792003 5.348433 13.640026 3.858987 21 C 6.070825 2.209495 1.328079 12.276209 3.633225 22 C 2.321377 6.534348 8.006435 7.792664 4.860391 23 C 7.429764 5.449905 5.579776 14.555920 4.346145 24 C 2.464456 6.721126 8.614951 5.408937 5.583245 25 C 6.411361 1.326979 1.359067 11.711093 4.165222 26 C 3.758706 7.884796 9.662328 4.843260 6.870368 27 C 2.843818 6.537543 8.613930 4.844121 5.649999 28 C 4.896260 8.738816 10.580860 3.518766 7.971287 29 C 4.232070 7.540055 9.628933 3.519030 6.942472 30 C 5.092866 8.590634 10.571797 2.595952 8.009759 31 C 6.490320 9.718453 11.702567 1.164495 9.328628 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967041 2.749254 4.169527 9.485283 2.168114 34 H 4.085675 3.319475 3.931719 11.152617 2.198919 35 H 2.834872 5.341142 7.232006 9.378996 2.853477 36 H 4.090499 5.570125 7.054975 11.121989 2.787635 37 H 3.281474 6.433138 8.042092 10.193217 3.518983 38 H 3.805249 1.944295 4.082358 9.748368 1.947732 39 H 5.318960 3.593274 5.007715 11.589311 2.725903 40 H 7.606486 6.136589 5.891275 15.110667 4.740153 41 H 7.619199 5.362928 5.929012 14.056156 4.728903 42 H 6.426118 3.239005 2.155242 12.889706 4.038683 43 H 3.364639 7.402642 8.758739 7.761488 5.882702 44 H 7.113794 2.106051 2.154526 11.861015 5.001761 45 H 4.121758 8.287806 9.905791 5.643000 7.159178 46 H 2.464440 5.817312 7.979104 5.660436 4.876822 47 H 5.861647 9.677244 11.439053 3.502133 8.946651 48 H 4.859224 7.683820 9.835016 3.502681 7.269064 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487159 5.952270 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642366 6.243932 4.770241 2.452317 23 C 5.093897 5.107521 2.803675 5.201034 6.559838 24 C 4.962681 5.601896 7.088244 5.365006 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197925 6.732920 8.383763 6.649168 4.749562 27 C 5.245094 5.861696 7.107524 5.410654 4.137964 28 C 7.392082 7.861364 9.489647 7.728645 5.999407 29 C 6.610349 7.126579 8.378426 6.688045 5.526366 30 C 7.576724 8.040721 9.494713 7.752531 6.331651 31 C 8.953671 9.362899 10.795451 9.062184 7.744723 32 H 1.093024 2.828448 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835001 4.261519 3.162746 35 H 2.176617 4.217930 3.561191 1.090703 2.764451 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809426 3.776308 39 H 3.791047 3.890226 2.135176 3.684108 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488173 41 H 5.656370 5.730185 3.432541 5.424090 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662780 43 H 4.967902 5.528033 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385591 6.903049 8.649323 6.958156 4.881148 46 H 4.593938 5.275004 6.268587 4.647261 3.731636 47 H 8.330756 8.757167 10.470465 8.704773 6.895201 48 H 7.070955 7.560207 8.627243 7.013198 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349215 6.861376 4.598542 5.043227 22 C 6.704292 7.352476 1.374921 8.056578 8.617559 23 C 2.371188 2.391557 8.696448 1.389572 1.388639 24 C 7.955909 7.851922 1.474285 9.310774 9.222856 25 C 4.978084 4.408597 7.281948 5.662865 5.153998 26 C 9.169222 9.211008 2.517348 10.538366 10.579018 27 C 8.161755 7.638588 2.491415 9.467895 9.013019 28 C 10.367353 10.208167 3.789828 11.729588 11.589781 29 C 9.484276 8.808634 3.773571 10.773986 10.173615 30 C 10.516531 10.035369 4.287112 11.844539 11.413360 31 C 11.863866 11.254844 5.718553 13.177853 12.623718 32 H 2.750841 3.875607 4.322191 3.984620 4.844365 33 H 4.150746 4.513163 3.658517 5.485825 5.770672 34 H 2.899335 4.129722 4.835023 4.175126 5.123616 35 H 4.565859 3.870084 4.130809 5.586934 5.018535 36 H 3.364174 3.039685 5.372624 4.150020 3.879145 37 H 4.544972 4.663376 4.312737 5.510035 5.607844 38 H 4.046093 2.921240 4.972920 5.106103 4.246199 39 H 3.357207 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831624 7.138672 4.449611 5.403050 43 H 7.626240 8.394173 2.219619 8.966839 9.645514 44 H 5.868389 4.968202 7.983516 6.453462 5.624222 45 H 9.290518 9.600096 2.749769 10.661775 10.942173 46 H 7.405737 6.685420 2.681141 8.666997 8.047812 47 H 11.295327 11.235300 4.663571 12.666267 12.615744 48 H 9.823666 8.890931 4.640233 11.059377 10.223403 21 22 23 24 25 21 C 0.000000 22 C 6.943375 0.000000 23 C 5.129813 8.900039 0.000000 24 C 7.838382 2.544364 9.852566 0.000000 25 C 2.099205 7.726597 5.714577 7.954464 0.000000 26 C 8.875931 3.033852 11.155516 1.407329 9.063009 27 C 8.001445 3.787501 9.818310 1.406721 7.761843 28 C 9.906648 4.420288 12.263362 2.432160 9.877567 29 C 9.128389 4.971503 11.055340 2.432748 8.693673 30 C 10.027879 5.233395 12.225446 2.812985 9.715208 31 C 11.249190 6.641119 13.498510 4.244442 10.784258 32 H 4.989922 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880112 6.150094 4.678792 3.884432 34 H 2.655005 4.679444 5.113996 6.091728 4.152822 35 H 6.455660 4.891445 5.748314 4.940951 6.582763 36 H 6.208039 5.794532 4.341352 6.430626 6.653091 37 H 7.054626 4.629040 5.957213 5.383751 7.647087 38 H 3.702217 5.725629 5.152440 5.656196 3.169584 39 H 4.720122 7.344013 3.376327 7.484934 4.333929 40 H 5.113190 8.550851 2.165306 10.020340 6.412801 41 H 5.821030 9.491561 2.147126 9.899207 5.615809 42 H 1.080712 7.014861 5.213961 8.232242 3.158063 43 H 7.691058 1.079840 9.873246 2.951858 8.542313 44 H 3.144079 8.542255 6.316882 8.513582 1.081195 45 H 9.028723 2.735590 11.396873 2.167922 9.442909 46 H 7.408435 4.055294 8.919115 2.150477 7.064782 47 H 10.753113 5.077760 13.250765 3.414148 10.783586 48 H 9.452577 5.912827 11.209072 3.415005 8.791551 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459370 2.459160 1.431457 32 H 6.831097 6.161174 8.101649 7.543428 8.420628 33 H 5.753342 4.996764 6.856527 6.233086 7.070548 34 H 7.117451 6.553369 8.336158 7.858658 8.671332 35 H 6.285759 4.731272 7.230819 5.922822 7.081801 36 H 7.731118 6.403070 8.795970 7.649446 8.767239 37 H 6.553399 5.577504 7.656672 6.836339 7.786888 38 H 6.978544 5.313284 7.832440 6.386350 7.580608 39 H 8.873542 7.092514 9.763112 8.170081 9.456373 40 H 11.188955 10.286286 12.429131 11.619919 12.634283 41 H 11.280942 9.559437 12.219580 10.643054 11.935789 42 H 9.202403 8.555751 10.313726 9.739257 10.565376 43 H 2.923088 4.331297 4.262423 5.333454 5.311664 44 H 9.618974 8.171242 10.320178 8.979736 10.031987 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388729 3.254058 0.000000 34 H 10.032408 2.624853 1.777951 0.000000 35 H 8.326771 3.063759 4.292660 4.775906 0.000000 36 H 10.050954 2.499847 4.737043 4.549333 1.775347 37 H 9.100841 2.477795 4.869346 4.902252 1.773623 38 H 8.747153 4.050809 2.622791 3.475662 3.514581 39 H 10.606982 4.337897 4.556500 4.591380 3.577392 40 H 13.994436 4.506912 6.160132 4.655470 6.452709 41 H 13.083776 5.824429 6.625307 6.122560 5.582430 42 H 11.833138 4.954413 3.585636 2.555268 6.887907 43 H 6.648872 5.159641 4.729051 5.470217 5.943580 44 H 11.002501 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864608 5.938922 7.127530 6.753847 46 H 4.603559 5.596201 4.531809 6.061005 3.866193 47 H 2.682171 8.978485 7.733140 9.167174 8.252462 48 H 2.681943 8.070506 6.732484 8.385720 6.132673 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946755 6.149011 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468369 7.230144 4.530892 5.380094 4.748426 43 H 6.824785 5.582174 6.726575 8.406961 9.393180 44 H 7.344268 8.397224 3.696190 4.729217 7.238664 45 H 8.043437 6.772461 7.496404 9.374145 11.223451 46 H 5.569892 4.956173 4.421350 6.082954 9.538058 47 H 9.782949 8.574626 8.855599 10.817089 13.327629 48 H 7.892273 7.242776 6.477993 8.146358 11.963447 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538373 7.691180 0.000000 44 H 5.900955 4.174074 9.359432 0.000000 45 H 11.715379 9.233171 2.257566 10.080952 0.000000 46 H 8.547043 8.025279 4.805815 7.450896 4.302911 47 H 13.267583 11.113054 4.708480 11.232078 2.452895 48 H 10.589197 10.151938 6.355265 8.959796 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2272935972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3076 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 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 0.000000679 -0.000003327 -0.000002365 2 9 0.000000442 -0.000002875 -0.000000776 3 9 -0.000000102 0.000000821 -0.000000205 4 8 -0.000000273 0.000001544 0.000000646 5 7 -0.000000253 -0.000001252 0.000003265 6 7 0.000000145 -0.000000106 -0.000001486 7 7 -0.000000459 0.000000289 0.000004037 8 7 -0.000000459 -0.000001560 0.000005834 9 7 -0.000000416 0.000003474 -0.000000003 10 6 -0.000000023 -0.000000076 0.000000084 11 6 0.000000255 -0.000000489 -0.000001827 12 6 0.000000063 -0.000001631 0.000001441 13 6 -0.000000045 0.000000175 -0.000000014 14 6 0.000000209 0.000001110 -0.000003131 15 6 0.000000367 -0.000001098 -0.000001837 16 6 0.000000240 -0.000001209 -0.000000471 17 6 -0.000000244 0.000001817 0.000000422 18 6 0.000000290 -0.000001031 -0.000001661 19 6 0.000000185 -0.000001065 -0.000000479 20 6 -0.000000273 0.000002075 0.000000298 21 6 -0.000000220 -0.000002274 0.000004257 22 6 0.000000580 -0.000002813 -0.000002067 23 6 -0.000000064 0.000000619 -0.000000140 24 6 0.000000161 -0.000000092 -0.000001291 25 6 -0.000000605 0.000000047 0.000005606 26 6 0.000000315 -0.000000890 -0.000001470 27 6 -0.000000112 0.000001669 -0.000000800 28 6 0.000000140 0.000000038 -0.000001230 29 6 -0.000000188 0.000002581 -0.000000387 30 6 -0.000000116 0.000001773 -0.000000644 31 6 -0.000000443 0.000002655 -0.000000212 32 1 0.000000466 -0.000001614 -0.000002305 33 1 0.000000036 -0.000001626 0.000001556 34 1 0.000000249 -0.000002866 0.000000995 35 1 0.000000015 0.000002229 -0.000002691 36 1 0.000000175 0.000001517 -0.000003180 37 1 0.000000408 0.000000726 -0.000004470 38 1 -0.000000414 0.000001614 0.000001943 39 1 -0.000000453 0.000002930 0.000000704 40 1 0.000000361 -0.000002181 -0.000000844 41 1 -0.000000492 0.000003350 0.000000582 42 1 0.000000040 -0.000003585 0.000003784 43 1 0.000000741 -0.000003798 -0.000002297 44 1 -0.000000873 0.000001070 0.000006638 45 1 0.000000495 -0.000002291 -0.000001911 46 1 -0.000000236 0.000002330 -0.000000595 47 1 0.000000216 -0.000000676 -0.000001320 48 1 -0.000000510 0.000003971 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001811 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 0.000000047 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 Trust test= 0.00D+00 RLast= 5.70D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00017 0.00238 0.00284 0.00353 0.00532 Eigenvalues --- 0.00706 0.00963 0.01400 0.01413 0.01470 Eigenvalues --- 0.01745 0.01752 0.01893 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02105 0.02120 0.02130 Eigenvalues --- 0.02132 0.02144 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02403 Eigenvalues --- 0.02445 0.02592 0.02915 0.03756 0.04530 Eigenvalues --- 0.04811 0.04988 0.05330 0.05507 0.05620 Eigenvalues --- 0.05679 0.05823 0.05857 0.06385 0.07116 Eigenvalues --- 0.07940 0.08326 0.08363 0.09411 0.12714 Eigenvalues --- 0.14470 0.15066 0.15863 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16024 Eigenvalues --- 0.16028 0.16068 0.16146 0.16469 0.17049 Eigenvalues --- 0.17862 0.18950 0.19763 0.20062 0.22000 Eigenvalues --- 0.22437 0.22768 0.23096 0.23961 0.24055 Eigenvalues --- 0.24253 0.24339 0.24837 0.24992 0.25000 Eigenvalues --- 0.25104 0.25580 0.25779 0.26111 0.26337 Eigenvalues --- 0.27369 0.27950 0.28594 0.28920 0.30651 Eigenvalues --- 0.31736 0.31993 0.33294 0.34278 0.34432 Eigenvalues --- 0.34540 0.34659 0.34706 0.34853 0.35121 Eigenvalues --- 0.35390 0.35438 0.35477 0.35535 0.35616 Eigenvalues --- 0.35653 0.35664 0.35803 0.35952 0.36152 Eigenvalues --- 0.36305 0.40701 0.41183 0.41354 0.41661 Eigenvalues --- 0.42005 0.42618 0.43869 0.44526 0.45237 Eigenvalues --- 0.45751 0.46201 0.46360 0.46929 0.47112 Eigenvalues --- 0.47198 0.48135 0.48754 0.49687 0.50955 Eigenvalues --- 0.51160 0.53335 0.53742 0.54827 0.59385 Eigenvalues --- 0.62887 0.63428 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.55468560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15141 0.84859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 -0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.052507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779738 2.571912 2 9 0 -3.577713 -1.139388 1.743038 3 9 0 -7.049495 -1.127887 -1.420584 4 8 0 -0.882476 0.274274 -1.279838 5 7 0 -2.122209 2.064591 0.712270 6 7 0 1.551521 -1.020708 0.240339 7 7 0 -1.799310 2.770927 -0.407611 8 7 0 -3.447541 3.818511 0.734546 9 7 0 8.667956 0.997566 -1.656688 10 6 0 -1.573669 -0.217519 -0.146143 11 6 0 -0.893196 -1.575569 0.259519 12 6 0 -1.443144 0.809667 1.014605 13 6 0 -3.058501 -0.466901 -0.481501 14 6 0 -0.817701 -2.546628 -0.933218 15 6 0 0.479844 -1.401608 0.870010 16 6 0 -3.987539 -0.910944 0.464903 17 6 0 -3.547698 -0.259328 -1.777333 18 6 0 2.666005 -0.992332 1.062346 19 6 0 -5.327030 -1.140656 0.184127 20 6 0 -4.884639 -0.475739 -2.111487 21 6 0 -3.105106 2.705761 1.373546 22 6 0 2.426250 -1.373267 2.361505 23 6 0 -5.752016 -0.913001 -1.119127 24 6 0 3.961066 -0.571656 0.497222 25 6 0 -2.625358 3.807708 -0.347564 26 6 0 5.140628 -0.577246 1.264800 27 6 0 4.032775 -0.150811 -0.843155 28 6 0 6.350600 -0.175314 0.717324 29 6 0 5.238011 0.253091 -1.402111 30 6 0 6.408471 0.244189 -0.624158 31 6 0 7.654382 0.659488 -1.193633 32 1 0 -1.532749 -2.017330 1.027972 33 1 0 -0.384690 1.023918 1.175175 34 1 0 -1.874326 0.421560 1.936267 35 1 0 -0.168712 -2.145009 -1.712415 36 1 0 -1.810738 -2.717934 -1.355537 37 1 0 -0.414576 -3.508314 -0.604854 38 1 0 -1.072686 1.231638 -1.347234 39 1 0 -2.850943 0.074032 -2.536564 40 1 0 -6.007272 -1.483062 0.954137 41 1 0 -5.250567 -0.311546 -3.118364 42 1 0 -3.526923 2.336705 2.297562 43 1 0 3.115757 -1.435861 3.190189 44 1 0 -2.626840 4.576639 -1.107646 45 1 0 5.120025 -0.900832 2.299538 46 1 0 3.128152 -0.144198 -1.438776 47 1 0 7.251963 -0.185190 1.320053 48 1 0 5.279317 0.576065 -2.436583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665468 4.289583 6.325977 0.000000 5 N 5.154481 3.666941 6.246529 2.951384 0.000000 6 N 2.575301 5.346142 8.760572 3.148374 4.820589 7 N 6.013141 4.804016 6.617499 2.799043 1.362831 8 N 7.242606 5.061103 6.487334 4.816526 2.198463 9 N 9.384205 12.887246 15.862268 9.585192 11.098566 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742023 2.980909 6.412132 2.421872 1.458550 13 C 5.065587 2.381258 4.152928 2.433468 2.951302 14 C 3.921298 4.093940 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520576 17 C 6.310335 3.628832 3.625500 2.763266 3.691983 18 C 2.552555 6.282435 10.028672 4.436421 5.691601 19 C 6.573692 2.343142 2.354176 4.888689 4.563269 20 C 7.452811 4.123814 2.364158 4.155896 4.696584 21 C 6.043804 3.891665 6.169459 4.229972 1.347023 22 C 1.723888 6.040263 10.205594 5.188587 5.935261 23 C 7.538999 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662087 11.190166 5.228139 6.633421 25 C 7.157668 5.454480 6.714496 4.048695 2.101158 26 C 4.723067 8.749525 12.494542 6.593789 7.748122 27 C 4.999945 8.098470 11.140233 4.952886 6.723926 28 C 6.100915 10.027609 13.602962 7.517192 8.763886 29 C 6.319805 9.462978 12.364879 6.121745 7.869243 30 C 6.794745 10.355761 13.551152 7.320432 8.824534 31 C 8.222122 11.748189 14.813851 8.545979 10.059250 32 H 2.777827 2.337516 6.100903 3.316668 4.136328 33 H 3.336373 3.898430 7.469126 2.614737 2.077559 34 H 3.494532 2.318496 6.360157 3.368797 2.063774 35 H 4.399916 4.957088 6.961672 2.559202 5.236028 36 H 4.789106 3.900663 5.475130 3.133801 5.219711 37 H 3.803868 4.596721 7.096055 3.870724 5.975626 38 H 5.272794 4.631058 6.426117 0.978401 2.457003 39 H 6.527058 4.507281 4.507533 2.343996 3.879215 40 H 6.968392 2.577447 2.617571 5.860240 5.266693 41 H 8.409081 5.207398 2.604806 4.775309 5.486931 42 H 5.952679 3.520412 6.183569 4.903521 2.135514 43 H 2.455643 6.854538 11.166307 6.236310 6.769751 44 H 8.089626 6.457826 7.224916 4.645729 3.142791 45 H 4.451919 8.718787 12.727453 7.086806 7.985180 46 H 4.934442 7.488857 10.225090 4.035532 6.088681 47 H 6.797085 10.879857 14.592171 8.552171 9.659503 48 H 7.142885 9.942786 12.487406 6.276689 8.180071 6 7 8 9 10 6 N 0.000000 7 N 5.101412 0.000000 8 N 6.975163 2.262437 0.000000 9 N 7.636477 10.689652 12.667320 0.000000 10 C 3.249814 3.008337 4.536138 10.423486 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594131 2.448692 3.626180 10.459706 1.555469 13 C 4.698942 3.474846 4.471563 11.875838 1.542525 14 C 3.052685 5.432883 7.086078 10.151966 2.572105 15 C 1.300024 4.923099 6.533938 8.898619 2.579059 16 C 5.544696 4.371018 4.767814 12.973245 2.584760 17 C 5.536491 3.757052 4.790442 12.280738 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879826 5.300514 5.331864 14.276562 3.879301 20 C 6.874026 4.792003 5.348433 13.640026 3.858987 21 C 6.070824 2.209495 1.328079 12.276206 3.633225 22 C 2.321377 6.534348 8.006434 7.792663 4.860391 23 C 7.429764 5.449905 5.579776 14.555920 4.346145 24 C 2.464456 6.721125 8.614949 5.408936 5.583245 25 C 6.411360 1.326979 1.359067 11.711090 4.165222 26 C 3.758706 7.884793 9.662324 4.843260 6.870367 27 C 2.843818 6.537543 8.613930 4.844121 5.649999 28 C 4.896261 8.738813 10.580856 3.518766 7.971286 29 C 4.232070 7.540055 9.628933 3.519030 6.942472 30 C 5.092866 8.590633 10.571794 2.595952 8.009759 31 C 6.490320 9.718452 11.702564 1.164495 9.328628 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967040 2.749254 4.169527 9.485280 2.168114 34 H 4.085674 3.319475 3.931719 11.152615 2.198919 35 H 2.834873 5.341142 7.232006 9.378996 2.853477 36 H 4.090499 5.570125 7.054976 11.121990 2.787635 37 H 3.281475 6.433138 8.042092 10.193218 3.518983 38 H 3.805248 1.944295 4.082359 9.748367 1.947732 39 H 5.318960 3.593274 5.007715 11.589311 2.725903 40 H 7.606486 6.136589 5.891275 15.110666 4.740153 41 H 7.619199 5.362928 5.929012 14.056157 4.728903 42 H 6.426117 3.239005 2.155242 12.889703 4.038683 43 H 3.364639 7.402642 8.758738 7.761487 5.882702 44 H 7.113793 2.106051 2.154526 11.861013 5.001761 45 H 4.121758 8.287802 9.905786 5.643000 7.159176 46 H 2.464440 5.817314 7.979106 5.660436 4.876823 47 H 5.861647 9.677241 11.439048 3.502133 8.946650 48 H 4.859224 7.683821 9.835017 3.502681 7.269065 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487158 5.952270 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642365 6.243932 4.770241 2.452317 23 C 5.093897 5.107521 2.803675 5.201035 6.559838 24 C 4.962681 5.601895 7.088244 5.365007 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197925 6.732918 8.383762 6.649169 4.749562 27 C 5.245094 5.861695 7.107524 5.410654 4.137964 28 C 7.392082 7.861362 9.489647 7.728646 5.999407 29 C 6.610349 7.126579 8.378427 6.688045 5.526366 30 C 7.576724 8.040719 9.494713 7.752532 6.331651 31 C 8.953670 9.362897 10.795450 9.062184 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162746 35 H 2.176617 4.217929 3.561191 1.090703 2.764451 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776308 39 H 3.791047 3.890226 2.135176 3.684108 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488173 41 H 5.656370 5.730185 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662779 43 H 4.967902 5.528032 7.248562 5.805892 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385591 6.903046 8.649321 6.958157 4.881148 46 H 4.593938 5.275005 6.268588 4.647260 3.731636 47 H 8.330756 8.757163 10.470464 8.704774 6.895201 48 H 7.070955 7.560208 8.627244 7.013198 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349216 6.861375 4.598542 5.043227 22 C 6.704292 7.352476 1.374921 8.056577 8.617559 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851922 1.474285 9.310774 9.222856 25 C 4.978084 4.408597 7.281947 5.662865 5.153998 26 C 9.169221 9.211007 2.517348 10.538366 10.579017 27 C 8.161755 7.638588 2.491415 9.467895 9.013019 28 C 10.367352 10.208167 3.789828 11.729588 11.589781 29 C 9.484276 8.808635 3.773571 10.773986 10.173616 30 C 10.516530 10.035369 4.287112 11.844539 11.413360 31 C 11.863866 11.254844 5.718553 13.177852 12.623718 32 H 2.750841 3.875607 4.322191 3.984620 4.844365 33 H 4.150746 4.513163 3.658516 5.485825 5.770672 34 H 2.899335 4.129722 4.835022 4.175126 5.123616 35 H 4.565859 3.870085 4.130809 5.586935 5.018535 36 H 3.364175 3.039686 5.372624 4.150021 3.879145 37 H 4.544972 4.663376 4.312738 5.510036 5.607844 38 H 4.046092 2.921240 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757398 4.831624 7.138670 4.449611 5.403050 43 H 7.626239 8.394173 2.219620 8.966839 9.645514 44 H 5.868388 4.968202 7.983515 6.453462 5.624222 45 H 9.290517 9.600095 2.749769 10.661774 10.942173 46 H 7.405738 6.685421 2.681141 8.666998 8.047813 47 H 11.295326 11.235300 4.663571 12.666266 12.615744 48 H 9.823667 8.890932 4.640233 11.059378 10.223404 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129814 8.900038 0.000000 24 C 7.838380 2.544364 9.852566 0.000000 25 C 2.099205 7.726597 5.714577 7.954462 0.000000 26 C 8.875928 3.033852 11.155516 1.407329 9.063006 27 C 8.001444 3.787501 9.818311 1.406721 7.761843 28 C 9.906644 4.420288 12.263362 2.432160 9.877564 29 C 9.128388 4.971503 11.055340 2.432748 8.693673 30 C 10.027876 5.233395 12.225446 2.812985 9.715206 31 C 11.249188 6.641119 13.498510 4.244442 10.784256 32 H 4.989922 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880111 6.150094 4.678790 3.884432 34 H 2.655005 4.679443 5.113996 6.091726 4.152822 35 H 6.455660 4.891445 5.748315 4.940952 6.582763 36 H 6.208040 5.794532 4.341353 6.430626 6.653091 37 H 7.054627 4.629040 5.957213 5.383752 7.647087 38 H 3.702217 5.725629 5.152440 5.656196 3.169584 39 H 4.720123 7.344013 3.376327 7.484934 4.333930 40 H 5.113190 8.550850 2.165306 10.020339 6.412801 41 H 5.821031 9.491561 2.147126 9.899207 5.615809 42 H 1.080712 7.014859 5.213961 8.232239 3.158063 43 H 7.691057 1.079840 9.873246 2.951858 8.542313 44 H 3.144079 8.542254 6.316882 8.513580 1.081195 45 H 9.028718 2.735590 11.396872 2.167922 9.442905 46 H 7.408436 4.055294 8.919116 2.150477 7.064784 47 H 10.753108 5.077760 13.250765 3.414148 10.783582 48 H 9.452578 5.912827 11.209073 3.415005 8.791552 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101649 7.543428 8.420628 33 H 5.753339 4.996763 6.856524 6.233085 7.070546 34 H 7.117448 6.553368 8.336156 7.858657 8.671330 35 H 6.285760 4.731271 7.230820 5.922822 7.081801 36 H 7.731119 6.403070 8.795971 7.649446 8.767240 37 H 6.553401 5.577504 7.656674 6.836339 7.786889 38 H 6.978543 5.313285 7.832439 6.386350 7.580608 39 H 8.873542 7.092514 9.763112 8.170081 9.456374 40 H 11.188954 10.286287 12.429131 11.619919 12.634282 41 H 11.280942 9.559437 12.219580 10.643054 11.935789 42 H 9.202399 8.555751 10.313721 9.739256 10.565374 43 H 2.923088 4.331297 4.262423 5.333455 5.311664 44 H 9.618971 8.171243 10.320175 8.979737 10.031985 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388727 3.254058 0.000000 34 H 10.032405 2.624854 1.777951 0.000000 35 H 8.326772 3.063759 4.292659 4.775906 0.000000 36 H 10.050955 2.499847 4.737043 4.549333 1.775347 37 H 9.100842 2.477795 4.869346 4.902252 1.773623 38 H 8.747152 4.050809 2.622791 3.475662 3.514581 39 H 10.606982 4.337897 4.556500 4.591380 3.577392 40 H 13.994435 4.506912 6.160132 4.655470 6.452709 41 H 13.083776 5.824429 6.625307 6.122560 5.582431 42 H 11.833135 4.954413 3.585636 2.555268 6.887907 43 H 6.648872 5.159641 4.729051 5.470216 5.943580 44 H 11.002499 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864608 5.938918 7.127526 6.753849 46 H 4.603559 5.596201 4.531810 6.061005 3.866192 47 H 2.682171 8.978485 7.733137 9.167170 8.252464 48 H 2.681943 8.070506 6.732484 8.385719 6.132673 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946756 6.149012 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380095 4.748426 43 H 6.824785 5.582174 6.726575 8.406961 9.393179 44 H 7.344268 8.397225 3.696191 4.729217 7.238663 45 H 8.043439 6.772464 7.496402 9.374144 11.223450 46 H 5.569891 4.956171 4.421352 6.082955 9.538059 47 H 9.782950 8.574628 8.855597 10.817088 13.327628 48 H 7.892273 7.242776 6.477994 8.146359 11.963447 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538373 7.691179 0.000000 44 H 5.900956 4.174074 9.359432 0.000000 45 H 11.715378 9.233166 2.257566 10.080948 0.000000 46 H 8.547044 8.025280 4.805815 7.450898 4.302911 47 H 13.267583 11.113049 4.708480 11.232074 2.452895 48 H 10.589199 10.151938 6.355265 8.959798 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2273463380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2371 1762. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 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 0.000000647 -0.000003315 -0.000002372 2 9 0.000000426 -0.000002865 -0.000000799 3 9 -0.000000103 0.000000811 -0.000000213 4 8 -0.000000253 0.000001560 0.000000640 5 7 -0.000000176 -0.000001345 0.000003270 6 7 0.000000142 -0.000000147 -0.000001437 7 7 -0.000000458 0.000000320 0.000004098 8 7 -0.000000454 -0.000001537 0.000005728 9 7 -0.000000448 0.000003446 0.000000001 10 6 -0.000000031 -0.000000072 0.000000113 11 6 0.000000280 -0.000000487 -0.000001800 12 6 0.000000069 -0.000001624 0.000001447 13 6 -0.000000051 0.000000176 -0.000000010 14 6 0.000000208 0.000001106 -0.000003122 15 6 0.000000376 -0.000001073 -0.000001860 16 6 0.000000239 -0.000001222 -0.000000434 17 6 -0.000000245 0.000001825 0.000000415 18 6 0.000000303 -0.000001037 -0.000001704 19 6 0.000000196 -0.000001069 -0.000000472 20 6 -0.000000277 0.000002072 0.000000285 21 6 -0.000000226 -0.000002236 0.000004195 22 6 0.000000609 -0.000002782 -0.000002077 23 6 -0.000000056 0.000000618 -0.000000135 24 6 0.000000154 -0.000000094 -0.000001296 25 6 -0.000000667 0.000000067 0.000005660 26 6 0.000000309 -0.000000978 -0.000001497 27 6 -0.000000149 0.000001751 -0.000000742 28 6 0.000000142 -0.000000081 -0.000001173 29 6 -0.000000303 0.000002657 -0.000000395 30 6 -0.000000164 0.000001755 -0.000000618 31 6 -0.000000262 0.000002726 -0.000000287 32 1 0.000000465 -0.000001609 -0.000002313 33 1 0.000000026 -0.000001627 0.000001554 34 1 0.000000247 -0.000002860 0.000000991 35 1 0.000000018 0.000002230 -0.000002696 36 1 0.000000167 0.000001511 -0.000003188 37 1 0.000000408 0.000000723 -0.000004473 38 1 -0.000000416 0.000001614 0.000001937 39 1 -0.000000455 0.000002936 0.000000698 40 1 0.000000361 -0.000002183 -0.000000850 41 1 -0.000000492 0.000003348 0.000000583 42 1 0.000000022 -0.000003608 0.000003818 43 1 0.000000745 -0.000003793 -0.000002292 44 1 -0.000000871 0.000001057 0.000006649 45 1 0.000000504 -0.000002341 -0.000001930 46 1 -0.000000236 0.000002381 -0.000000574 47 1 0.000000240 -0.000000726 -0.000001335 48 1 -0.000000510 0.000004024 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000054 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 2.91D-11 DEPred=-2.05D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 5.83D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00040 0.00185 0.00246 0.00327 0.00521 Eigenvalues --- 0.00712 0.00963 0.01393 0.01445 0.01480 Eigenvalues --- 0.01742 0.01761 0.01918 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02132 Eigenvalues --- 0.02134 0.02144 0.02162 0.02168 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02399 Eigenvalues --- 0.02445 0.02564 0.02923 0.03765 0.04153 Eigenvalues --- 0.04806 0.04874 0.05309 0.05501 0.05572 Eigenvalues --- 0.05620 0.05752 0.05875 0.06383 0.07087 Eigenvalues --- 0.07964 0.08320 0.08345 0.09404 0.12574 Eigenvalues --- 0.14146 0.14850 0.15585 0.15969 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16028 0.16064 0.16138 0.16349 0.17100 Eigenvalues --- 0.17870 0.18869 0.19333 0.20011 0.21975 Eigenvalues --- 0.22428 0.22754 0.22863 0.23862 0.23984 Eigenvalues --- 0.24218 0.24325 0.24847 0.24951 0.24995 Eigenvalues --- 0.25088 0.25575 0.25775 0.26087 0.26298 Eigenvalues --- 0.27128 0.27968 0.28527 0.28826 0.30265 Eigenvalues --- 0.31196 0.31820 0.33865 0.34233 0.34432 Eigenvalues --- 0.34540 0.34692 0.34705 0.34846 0.35104 Eigenvalues --- 0.35360 0.35435 0.35459 0.35536 0.35615 Eigenvalues --- 0.35657 0.35663 0.35763 0.35916 0.36118 Eigenvalues --- 0.36645 0.40691 0.41085 0.41316 0.41419 Eigenvalues --- 0.42013 0.42608 0.43825 0.44304 0.45236 Eigenvalues --- 0.45670 0.46133 0.46296 0.46941 0.47115 Eigenvalues --- 0.47171 0.48129 0.48728 0.49499 0.50322 Eigenvalues --- 0.51166 0.53017 0.53687 0.54817 0.59324 Eigenvalues --- 0.62943 0.63576 1.25421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.59133548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46824 0.53176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13968 -0.00000 -0.00000 0.00000 0.00000 3.13968 D120 -0.00151 0.00000 -0.00000 0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.323054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779698 2.571922 2 9 0 -3.577720 -1.139403 1.743029 3 9 0 -7.049481 -1.127904 -1.420615 4 8 0 -0.882473 0.274297 -1.279821 5 7 0 -2.122230 2.064593 0.712291 6 7 0 1.551526 -1.020701 0.240340 7 7 0 -1.799326 2.770940 -0.407582 8 7 0 -3.447584 3.818497 0.734561 9 7 0 8.667973 0.997507 -1.656714 10 6 0 -1.573670 -0.217508 -0.146133 11 6 0 -0.893191 -1.575556 0.259524 12 6 0 -1.443158 0.809673 1.014622 13 6 0 -3.058499 -0.466896 -0.481502 14 6 0 -0.817692 -2.546611 -0.933216 15 6 0 0.479848 -1.401590 0.870015 16 6 0 -3.987539 -0.910953 0.464893 17 6 0 -3.547689 -0.259316 -1.777336 18 6 0 2.666010 -0.992317 1.062346 19 6 0 -5.327027 -1.140673 0.184107 20 6 0 -4.884627 -0.475735 -2.111499 21 6 0 -3.105143 2.705748 1.373558 22 6 0 2.426253 -1.373233 2.361511 23 6 0 -5.752006 -0.913011 -1.119148 24 6 0 3.961073 -0.571655 0.497218 25 6 0 -2.625387 3.807711 -0.347539 26 6 0 5.140633 -0.577233 1.264799 27 6 0 4.032786 -0.150837 -0.843167 28 6 0 6.350608 -0.175316 0.717317 29 6 0 5.238025 0.253049 -1.402129 30 6 0 6.408483 0.244160 -0.624173 31 6 0 7.654397 0.659442 -1.193654 32 1 0 -1.532742 -2.017322 1.027976 33 1 0 -0.384707 1.023929 1.175199 34 1 0 -1.874343 0.421557 1.936279 35 1 0 -0.168707 -2.144986 -1.712413 36 1 0 -1.810729 -2.717922 -1.355533 37 1 0 -0.414561 -3.508296 -0.604856 38 1 0 -1.072689 1.231660 -1.347212 39 1 0 -2.850932 0.074054 -2.536560 40 1 0 -6.007271 -1.483090 0.954110 41 1 0 -5.250549 -0.311537 -3.118377 42 1 0 -3.526966 2.336681 2.297568 43 1 0 3.115759 -1.435818 3.190196 44 1 0 -2.626869 4.576647 -1.107616 45 1 0 5.120026 -0.900798 2.299543 46 1 0 3.128165 -0.144234 -1.438791 47 1 0 7.251969 -0.185182 1.320049 48 1 0 5.279334 0.576002 -2.436607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798827 4.697010 0.000000 4 O 4.665454 4.289583 6.325977 0.000000 5 N 5.154462 3.666942 6.246530 2.951384 0.000000 6 N 2.575301 5.346151 8.760571 3.148374 4.820608 7 N 6.013119 4.804018 6.617503 2.799044 1.362831 8 N 7.242589 5.061098 6.487321 4.816522 2.198463 9 N 9.384205 12.887266 15.862266 9.585202 11.098618 10 C 3.910762 2.904313 5.695405 1.415936 2.499159 11 C 2.852354 3.098017 6.397122 2.406585 3.868620 12 C 3.742006 2.980910 6.412132 2.421871 1.458550 13 C 5.065584 2.381258 4.152928 2.433468 2.951301 14 C 3.921306 4.093932 6.409796 2.842860 5.066825 15 C 1.766445 4.158696 7.874813 3.047344 4.337063 16 C 5.270071 1.361533 3.602457 3.753702 3.520577 17 C 6.310332 3.628832 3.625500 2.763266 3.691982 18 C 2.552554 6.282446 10.028672 4.436416 5.691615 19 C 6.573696 2.343142 2.354176 4.888689 4.563270 20 C 7.452811 4.123814 2.364158 4.155896 4.696583 21 C 6.043789 3.891660 6.169449 4.229969 1.347023 22 C 1.723888 6.040272 10.205597 5.188576 5.935257 23 C 7.539002 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662100 11.190166 5.228139 6.633448 25 C 7.157648 5.454479 6.714492 4.048693 2.101158 26 C 4.723066 8.749538 12.494542 6.593785 7.748141 27 C 4.999945 8.098486 11.140232 4.952896 6.723972 28 C 6.100915 10.027624 13.602962 7.517191 8.763914 29 C 6.319805 9.462996 12.364877 6.121757 7.869296 30 C 6.794745 10.355778 13.551151 7.320439 8.824578 31 C 8.222122 11.748208 14.813850 8.545988 10.059299 32 H 2.777830 2.337515 6.100908 3.316669 4.136325 33 H 3.336350 3.898431 7.469126 2.614735 2.077559 34 H 3.494518 2.318498 6.360159 3.368797 2.063774 35 H 4.399925 4.957080 6.961657 2.559204 5.236029 36 H 4.789114 3.900650 5.475118 3.133810 5.219711 37 H 3.803883 4.596716 7.096048 3.870727 5.975626 38 H 5.272777 4.631059 6.426117 0.978401 2.457003 39 H 6.527053 4.507281 4.507533 2.343997 3.879212 40 H 6.968399 2.577447 2.617571 5.860240 5.266695 41 H 8.409080 5.207398 2.604806 4.775309 5.486929 42 H 5.952668 3.520404 6.183554 4.903517 2.135513 43 H 2.455643 6.854547 11.166311 6.236297 6.769743 44 H 8.089605 6.457826 7.224913 4.645728 3.142791 45 H 4.451918 8.718797 12.727453 7.086797 7.985186 46 H 4.934442 7.488874 10.225088 4.035549 6.088737 47 H 6.797084 10.879872 14.592170 8.552168 9.659527 48 H 7.142885 9.942805 12.487403 6.276707 8.180135 6 7 8 9 10 6 N 0.000000 7 N 5.101427 0.000000 8 N 6.975184 2.262437 0.000000 9 N 7.636478 10.689703 12.667395 0.000000 10 C 3.249821 3.008338 4.536134 10.423501 0.000000 11 C 2.506965 4.489782 5.987186 10.085062 1.572229 12 C 3.594150 2.448692 3.626180 10.459746 1.555469 13 C 4.698945 3.474848 4.471554 11.875847 1.542525 14 C 3.052676 5.432886 7.086072 10.151949 2.572105 15 C 1.300024 4.923099 6.533941 8.898619 2.579059 16 C 5.544701 4.371021 4.767806 12.973258 2.584759 17 C 5.536489 3.757053 4.790429 12.280739 2.561117 18 C 1.385126 6.021796 7.786360 6.883040 4.476119 19 C 6.879829 5.300517 5.331855 14.276570 3.879301 20 C 6.874023 4.792005 5.348419 13.640023 3.858987 21 C 6.070846 2.209495 1.328079 12.276274 3.633221 22 C 2.321377 6.534338 8.006434 7.792663 4.860388 23 C 7.429764 5.449908 5.579764 14.555922 4.346145 24 C 2.464456 6.721146 8.614985 5.408936 5.583252 25 C 6.411378 1.326979 1.359067 11.711156 4.165220 26 C 3.758706 7.884806 9.662353 4.843260 6.870372 27 C 2.843818 6.537588 8.613988 4.844121 5.650014 28 C 4.896261 8.738836 10.580898 3.518766 7.971293 29 C 4.232070 7.540107 9.629002 3.519030 6.942489 30 C 5.092866 8.590673 10.571854 2.595952 8.009771 31 C 6.490320 9.718499 11.702633 1.164495 9.328642 32 H 3.335616 5.005932 6.148943 10.970476 2.149311 33 H 2.967065 2.749252 4.169531 9.485328 2.168114 34 H 4.085694 3.319475 3.931719 11.152656 2.198920 35 H 2.834865 5.341146 7.232002 9.378980 2.853476 36 H 4.090493 5.570131 7.054968 11.121974 2.787637 37 H 3.281460 6.433141 8.042087 10.193188 3.518984 38 H 3.805254 1.944296 4.082356 9.748391 1.947732 39 H 5.318957 3.593274 5.007702 11.589308 2.725904 40 H 7.606490 6.136593 5.891267 15.110676 4.740153 41 H 7.619194 5.362929 5.928996 14.056148 4.728902 42 H 6.426141 3.239005 2.155242 12.889774 4.038678 43 H 3.364639 7.402627 8.758735 7.761487 5.882697 44 H 7.113809 2.106051 2.154526 11.861080 5.001759 45 H 4.121758 8.287800 9.905799 5.643001 7.159175 46 H 2.464440 5.817371 7.979171 5.660435 4.876842 47 H 5.861647 9.677258 11.439085 3.502133 8.946655 48 H 4.859224 7.683888 9.835100 3.502681 7.269085 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542991 2.545062 0.000000 14 C 1.539895 3.930639 3.090384 0.000000 15 C 1.512680 2.934033 3.901301 2.499265 0.000000 16 C 3.171571 3.120357 1.398558 3.831190 4.512471 17 C 3.595503 3.656065 1.400565 3.660210 4.953212 18 C 3.694943 4.487172 5.952272 4.305146 2.232443 19 C 4.455750 4.424707 2.458298 4.853779 5.853062 20 C 4.771049 4.823755 2.447797 4.713474 6.206788 21 C 4.946045 2.546788 3.675472 6.175833 5.475029 22 C 3.934209 4.642363 6.243931 4.770244 2.452317 23 C 5.093897 5.107522 2.803675 5.201026 6.559839 24 C 4.962681 5.601918 7.088248 5.364997 3.598152 25 C 5.687582 3.498768 4.298581 6.632359 6.185607 26 C 6.197924 6.732934 8.383765 6.649163 4.749562 27 C 5.245094 5.861734 7.107533 5.410636 4.137964 28 C 7.392082 7.861385 9.489651 7.728637 5.999408 29 C 6.610348 7.126621 8.378436 6.688026 5.526366 30 C 7.576723 8.040754 9.494720 7.752517 6.331651 31 C 8.953670 9.362935 10.795459 9.062169 7.744723 32 H 1.093024 2.828445 2.647693 2.153536 2.110591 33 H 2.802560 1.091792 3.480859 4.169131 2.593017 34 H 2.786149 1.089039 2.835003 4.261518 3.162752 35 H 2.176617 4.217932 3.561183 1.090703 2.764452 36 H 2.180662 4.265755 2.718084 1.092621 3.454350 37 H 2.170650 4.724995 4.031840 1.093240 2.722759 38 H 3.239488 2.427669 2.752814 3.809429 3.776304 39 H 3.791049 3.890226 2.135176 3.684110 4.987622 40 H 5.161861 5.107989 3.433495 5.623594 6.488176 41 H 5.656370 5.730185 3.432540 5.424086 7.066324 42 H 5.137703 2.884434 3.975265 6.451718 5.662785 43 H 4.967902 5.528027 7.248561 5.805896 3.511758 44 H 6.536383 4.482763 5.100554 7.351486 7.021541 45 H 6.385590 6.903052 8.649321 6.958156 4.881147 46 H 4.593938 5.275051 6.268598 4.647237 3.731637 47 H 8.330755 8.757183 10.470467 8.704768 6.895201 48 H 7.070954 7.560257 8.627255 7.013176 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680815 6.871036 0.000000 19 C 1.387746 2.791073 8.042509 0.000000 20 C 2.762603 1.394957 8.206843 2.430569 0.000000 21 C 3.832078 4.349205 6.861395 4.598534 5.043215 22 C 6.704297 7.352472 1.374921 8.056583 8.617557 23 C 2.371189 2.391557 8.696448 1.389572 1.388639 24 C 7.955916 7.851920 1.474285 9.310780 9.222853 25 C 4.978081 4.408590 7.281959 5.662862 5.153992 26 C 9.169228 9.211004 2.517348 10.538371 10.579014 27 C 8.161765 7.638589 2.491415 9.467902 9.013017 28 C 10.367360 10.208164 3.789828 11.729594 11.589778 29 C 9.484287 8.808636 3.773571 10.773993 10.173614 30 C 10.516541 10.035369 4.287112 11.844546 11.413357 31 C 11.863877 11.254844 5.718553 13.177860 12.623715 32 H 2.750844 3.875612 4.322191 3.984623 4.844370 33 H 4.150747 4.513162 3.658533 5.485826 5.770672 34 H 2.899338 4.129723 4.835039 4.175128 5.123617 35 H 4.565849 3.870076 4.130806 5.586922 5.018523 36 H 3.364163 3.039686 5.372620 4.150007 3.879141 37 H 4.544967 4.663375 4.312729 5.510029 5.607842 38 H 4.046092 2.921239 4.972919 5.106103 4.246198 39 H 3.357207 1.083064 6.672775 3.874098 2.149153 40 H 2.155456 3.874011 8.687829 1.082999 3.416585 41 H 3.846339 2.168145 8.978520 3.405836 1.083819 42 H 3.757386 4.831611 7.138694 4.449598 5.403036 43 H 7.626244 8.394168 2.219620 8.966845 9.645512 44 H 5.868387 4.968196 7.983525 6.453460 5.624216 45 H 9.290521 9.600090 2.749768 10.661779 10.942169 46 H 7.405749 6.685423 2.681141 8.667004 8.047811 47 H 11.295334 11.235296 4.663571 12.666272 12.615740 48 H 9.823679 8.890935 4.640233 11.059385 10.223402 21 22 23 24 25 21 C 0.000000 22 C 6.943376 0.000000 23 C 5.129803 8.900041 0.000000 24 C 7.838415 2.544364 9.852567 0.000000 25 C 2.099205 7.726590 5.714573 7.954490 0.000000 26 C 8.875957 3.033851 11.155517 1.407329 9.063026 27 C 8.001499 3.787501 9.818311 1.406721 7.761896 28 C 9.906685 4.420287 12.263363 2.432160 9.877596 29 C 9.128452 4.971503 11.055341 2.432748 8.693735 30 C 10.027932 5.233395 12.225447 2.812985 9.715258 31 C 11.249251 6.641118 13.498511 4.244442 10.784316 32 H 4.989916 4.226915 4.861259 5.705582 6.084154 33 H 3.204470 3.880106 6.150095 4.678820 3.884432 34 H 2.655005 4.679446 5.113998 6.091752 4.152822 35 H 6.455656 4.891450 5.748301 4.940943 6.582762 36 H 6.208031 5.794534 4.341342 6.430618 6.653090 37 H 7.054622 4.629045 5.957208 5.383735 7.647086 38 H 3.702214 5.725617 5.152440 5.656203 3.169582 39 H 4.720112 7.344006 3.376327 7.484929 4.333922 40 H 5.113183 8.550858 2.165306 10.020347 6.412800 41 H 5.821019 9.491558 2.147126 9.899201 5.615801 42 H 1.080712 7.014867 5.213947 8.232278 3.158063 43 H 7.691057 1.079840 9.873249 2.951858 8.542302 44 H 3.144079 8.542245 6.316878 8.513606 1.081195 45 H 9.028733 2.735589 11.396872 2.167922 9.442909 46 H 7.408497 4.055294 8.919116 2.150477 7.064847 47 H 10.753144 5.077759 13.250765 3.414148 10.783608 48 H 9.452652 5.912827 11.209074 3.415005 8.791630 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161173 8.101648 7.543427 8.420627 33 H 5.753359 4.996812 6.856552 6.233137 7.070588 34 H 7.117469 6.553406 8.336183 7.858699 8.671366 35 H 6.285756 4.731254 7.230813 5.922803 7.081787 36 H 7.731114 6.403055 8.795964 7.649430 8.767227 37 H 6.553390 5.577474 7.656657 6.836306 7.786862 38 H 6.978544 5.313308 7.832445 6.386377 7.580626 39 H 8.873535 7.092513 9.763106 8.170080 9.456370 40 H 11.188962 10.286294 12.429140 11.619928 12.634292 41 H 11.280935 9.559431 12.219572 10.643047 11.935782 42 H 9.202433 8.555806 10.313767 9.739320 10.565432 43 H 2.923087 4.331297 4.262422 5.333455 5.311664 44 H 9.618988 8.171294 10.320205 8.979800 10.032036 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823656 0.000000 33 H 8.388773 3.254054 0.000000 34 H 10.032445 2.624850 1.777951 0.000000 35 H 8.326757 3.063759 4.292666 4.775908 0.000000 36 H 10.050940 2.499846 4.737045 4.549331 1.775347 37 H 9.100813 2.477796 4.869348 4.902252 1.773623 38 H 8.747174 4.050809 2.622790 3.475663 3.514583 39 H 10.606979 4.337902 4.556499 4.591381 3.577386 40 H 13.994445 4.506914 6.160134 4.655473 6.452696 41 H 13.083768 5.824434 6.625306 6.122561 5.582418 42 H 11.833200 4.954406 3.585641 2.555267 6.887901 43 H 6.648872 5.159642 4.729042 5.470216 5.943586 44 H 11.002560 7.017000 4.781248 5.205417 7.182527 45 H 4.589097 6.864608 5.938924 7.127537 6.753850 46 H 4.603559 5.596200 4.531867 6.061048 3.866167 47 H 2.682171 8.978485 7.733159 9.167194 8.252459 48 H 2.681943 8.070505 6.732544 8.385767 6.132649 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017956 4.842665 0.000000 39 H 3.204993 4.743482 2.432437 0.000000 40 H 4.946739 6.149004 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793015 2.499070 4.304686 42 H 6.468356 7.230137 4.530890 5.380083 4.748414 43 H 6.824788 5.582181 6.726560 8.406953 9.393189 44 H 7.344269 8.397224 3.696189 4.729210 7.238663 45 H 8.043438 6.772461 7.496394 9.374135 11.223458 46 H 5.569872 4.956134 4.421386 6.082956 9.538066 47 H 9.782944 8.574615 8.855600 10.817081 13.327637 48 H 7.892253 7.242737 6.478030 8.146360 11.963456 41 42 43 44 45 41 H 0.000000 42 H 6.270268 0.000000 43 H 10.538369 7.691185 0.000000 44 H 5.900948 4.174074 9.359418 0.000000 45 H 11.715371 9.233187 2.257564 10.080949 0.000000 46 H 8.547038 8.025340 4.805816 7.450961 4.302911 47 H 13.267575 11.113090 4.708479 11.232098 2.452895 48 H 10.589191 10.152011 6.355265 8.959879 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690342 0.0620732 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2269506294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2773 1521. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000732 -0.000003342 -0.000002282 2 9 0.000000427 -0.000002858 -0.000000814 3 9 -0.000000121 0.000000830 -0.000000204 4 8 -0.000000284 0.000001484 0.000000512 5 7 -0.000000369 -0.000001211 0.000003235 6 7 0.000000196 -0.000000083 -0.000001437 7 7 -0.000000540 0.000000206 0.000003974 8 7 -0.000000467 -0.000001469 0.000005778 9 7 -0.000000366 0.000003500 -0.000000006 10 6 0.000000149 -0.000000058 0.000000193 11 6 0.000000080 -0.000000337 -0.000001835 12 6 0.000000071 -0.000001500 0.000001459 13 6 -0.000000083 0.000000168 -0.000000083 14 6 0.000000235 0.000000987 -0.000003217 15 6 0.000000488 -0.000001110 -0.000001921 16 6 0.000000183 -0.000001288 -0.000000260 17 6 -0.000000358 0.000001809 0.000000264 18 6 0.000000308 -0.000001049 -0.000001489 19 6 0.000000116 -0.000001030 -0.000000553 20 6 -0.000000337 0.000002035 0.000000349 21 6 -0.000000020 -0.000002429 0.000004308 22 6 0.000000522 -0.000002855 -0.000002145 23 6 0.000000083 0.000000656 -0.000000153 24 6 0.000000152 -0.000000126 -0.000001276 25 6 -0.000000542 0.000000058 0.000005667 26 6 0.000000368 -0.000000916 -0.000001498 27 6 -0.000000124 0.000001736 -0.000000896 28 6 0.000000064 -0.000000062 -0.000001180 29 6 -0.000000177 0.000002626 -0.000000317 30 6 -0.000000034 0.000001823 -0.000000706 31 6 -0.000000595 0.000002608 -0.000000184 32 1 0.000000460 -0.000001624 -0.000002278 33 1 0.000000021 -0.000001613 0.000001591 34 1 0.000000225 -0.000002912 0.000000973 35 1 0.000000027 0.000002260 -0.000002679 36 1 0.000000160 0.000001522 -0.000003171 37 1 0.000000393 0.000000739 -0.000004454 38 1 -0.000000384 0.000001639 0.000001969 39 1 -0.000000403 0.000002916 0.000000734 40 1 0.000000387 -0.000002170 -0.000000827 41 1 -0.000000495 0.000003345 0.000000594 42 1 -0.000000009 -0.000003576 0.000003820 43 1 0.000000715 -0.000003788 -0.000002358 44 1 -0.000000879 0.000001074 0.000006620 45 1 0.000000543 -0.000002305 -0.000001940 46 1 -0.000000216 0.000002376 -0.000000562 47 1 0.000000232 -0.000000709 -0.000001319 48 1 -0.000000532 0.000004023 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000046 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -6.78D-11 DEPred=-6.32D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00285 0.00378 0.00541 Eigenvalues --- 0.00705 0.00962 0.01405 0.01426 0.01475 Eigenvalues --- 0.01722 0.01748 0.01900 0.02000 0.02018 Eigenvalues --- 0.02080 0.02087 0.02104 0.02120 0.02131 Eigenvalues --- 0.02133 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02405 Eigenvalues --- 0.02445 0.02574 0.02922 0.03751 0.04270 Eigenvalues --- 0.04770 0.04900 0.05290 0.05504 0.05582 Eigenvalues --- 0.05620 0.05789 0.05859 0.06397 0.07024 Eigenvalues --- 0.07758 0.08322 0.08345 0.09404 0.12709 Eigenvalues --- 0.13867 0.15019 0.15677 0.15973 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16023 Eigenvalues --- 0.16030 0.16065 0.16134 0.16344 0.17081 Eigenvalues --- 0.17845 0.18885 0.19418 0.19996 0.21977 Eigenvalues --- 0.22433 0.22755 0.23020 0.23937 0.24002 Eigenvalues --- 0.24196 0.24332 0.24847 0.24966 0.24996 Eigenvalues --- 0.25068 0.25576 0.25774 0.26103 0.26308 Eigenvalues --- 0.27143 0.27951 0.28522 0.28847 0.30222 Eigenvalues --- 0.30988 0.31744 0.32441 0.34272 0.34425 Eigenvalues --- 0.34538 0.34630 0.34692 0.34828 0.35099 Eigenvalues --- 0.35260 0.35434 0.35461 0.35531 0.35590 Eigenvalues --- 0.35629 0.35662 0.35670 0.35921 0.36065 Eigenvalues --- 0.36131 0.40630 0.41099 0.41320 0.41558 Eigenvalues --- 0.41995 0.42586 0.43793 0.44048 0.45073 Eigenvalues --- 0.45673 0.46167 0.46267 0.46813 0.47105 Eigenvalues --- 0.47155 0.48083 0.48571 0.49413 0.50542 Eigenvalues --- 0.51188 0.53010 0.53691 0.54859 0.59129 Eigenvalues --- 0.61878 0.63456 1.25436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.40060167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.42709 -0.42709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 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0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 -0.00000 0.00000 0.00000 1.88947 A36 1.97867 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0.00000 1.92917 A55 2.14360 0.00000 -0.00000 0.00000 0.00000 2.14360 A56 2.21039 -0.00000 0.00000 -0.00000 -0.00000 2.21039 A57 1.92706 0.00000 -0.00000 0.00000 0.00000 1.92706 A58 2.10398 0.00000 -0.00000 0.00000 0.00000 2.10398 A59 2.25215 -0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13033 0.00000 -0.00000 0.00000 0.00000 2.13033 A63 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A64 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 -0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 -0.00000 0.00000 0.00000 2.15707 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 -0.00000 0.00000 0.00000 2.10101 A71 2.07090 -0.00000 0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 0.00000 0.00000 -0.00000 -0.00000 2.07513 A74 2.09646 0.00000 -0.00000 0.00000 0.00000 2.09646 A75 2.09268 0.00000 -0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A77 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A78 2.09230 0.00000 -0.00000 -0.00000 -0.00000 2.09230 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A81 2.08919 0.00000 -0.00000 0.00000 0.00000 2.08919 A82 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11227 -0.00000 0.00000 0.00000 0.00000 3.11228 D3 -0.00335 0.00000 -0.00000 0.00000 0.00000 -0.00334 D4 3.13677 -0.00000 0.00000 -0.00000 -0.00000 3.13677 D5 -2.79930 0.00000 -0.00000 0.00000 0.00000 -2.79929 D6 -0.72176 0.00000 -0.00000 0.00001 0.00000 -0.72175 D7 1.40251 0.00000 -0.00000 0.00001 0.00001 1.40251 D8 3.12279 0.00000 -0.00000 0.00001 0.00001 3.12280 D9 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D10 -0.98753 0.00000 -0.00000 0.00001 0.00001 -0.98752 D11 1.10366 0.00000 -0.00000 0.00001 0.00001 1.10367 D12 -3.12399 0.00000 -0.00000 0.00001 0.00001 -3.12398 D13 2.13354 0.00000 -0.00000 0.00002 0.00002 2.13356 D14 -2.05846 0.00000 -0.00001 0.00002 0.00002 -2.05844 D15 -0.00292 0.00000 -0.00001 0.00002 0.00002 -0.00291 D16 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D17 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D18 -3.12539 -0.00000 0.00000 -0.00001 -0.00001 -3.12540 D19 0.02223 -0.00000 0.00000 -0.00001 -0.00001 0.02222 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11144 -0.00000 0.00000 -0.00000 -0.00000 -3.11144 D22 0.00555 0.00000 -0.00000 0.00000 0.00000 0.00555 D23 -3.13486 0.00000 -0.00000 0.00001 0.00001 -3.13485 D24 0.00640 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D120 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 -0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 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 0.000056 0.000004 NO Predicted change in Energy=-1.777820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764229 -1.779783 2.571899 2 9 0 -3.577706 -1.139370 1.743049 3 9 0 -7.049511 -1.127862 -1.420546 4 8 0 -0.882480 0.274246 -1.279860 5 7 0 -2.122180 2.064587 0.712249 6 7 0 1.551515 -1.020720 0.240336 7 7 0 -1.799286 2.770912 -0.407641 8 7 0 -3.447490 3.818524 0.734529 9 7 0 8.667934 0.997638 -1.656655 10 6 0 -1.573667 -0.217534 -0.146155 11 6 0 -0.893202 -1.575586 0.259510 12 6 0 -1.443124 0.809659 1.014586 13 6 0 -3.058504 -0.466906 -0.481499 14 6 0 -0.817712 -2.546648 -0.933226 15 6 0 0.479839 -1.401632 0.870002 16 6 0 -3.987539 -0.910933 0.464916 17 6 0 -3.547709 -0.259340 -1.777330 18 6 0 2.665999 -0.992351 1.062343 19 6 0 -5.327034 -1.140635 0.184152 20 6 0 -4.884655 -0.475742 -2.111471 21 6 0 -3.105061 2.705774 1.373532 22 6 0 2.426245 -1.373305 2.361497 23 6 0 -5.752028 -0.912986 -1.119101 24 6 0 3.961057 -0.571658 0.497226 25 6 0 -2.625319 3.807704 -0.347590 26 6 0 5.140619 -0.577252 1.264805 27 6 0 4.032763 -0.150790 -0.843144 28 6 0 6.350588 -0.175301 0.717335 29 6 0 5.237996 0.253130 -1.402093 30 6 0 6.408456 0.244225 -0.624139 31 6 0 7.654363 0.659543 -1.193607 32 1 0 -1.532757 -2.017342 1.027963 33 1 0 -0.384668 1.023902 1.175146 34 1 0 -1.874302 0.421560 1.936253 35 1 0 -0.168718 -2.145035 -1.712421 36 1 0 -1.810750 -2.717947 -1.355545 37 1 0 -0.414595 -3.508337 -0.604858 38 1 0 -1.072680 1.231612 -1.347258 39 1 0 -2.850956 0.074007 -2.536569 40 1 0 -6.007274 -1.483027 0.954170 41 1 0 -5.250589 -0.311554 -3.118347 42 1 0 -3.526871 2.336730 2.297556 43 1 0 3.115752 -1.435907 3.190180 44 1 0 -2.626802 4.576629 -1.107678 45 1 0 5.120019 -0.900855 2.299537 46 1 0 3.128141 -0.144173 -1.438764 47 1 0 7.251950 -0.185180 1.320064 48 1 0 5.279299 0.576123 -2.436559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466489 0.000000 3 F 8.798816 4.697009 0.000000 4 O 4.665482 4.289584 6.325976 0.000000 5 N 5.154497 3.666939 6.246530 2.951385 0.000000 6 N 2.575302 5.346132 8.760574 3.148374 4.820566 7 N 6.013160 4.804014 6.617498 2.799043 1.362831 8 N 7.242621 5.061105 6.487344 4.816529 2.198463 9 N 9.384204 12.887222 15.862269 9.585180 11.098498 10 C 3.910779 2.904315 5.695405 1.415936 2.499160 11 C 2.852353 3.098021 6.397123 2.406585 3.868620 12 C 3.742038 2.980908 6.412132 2.421873 1.458550 13 C 5.065588 2.381259 4.152927 2.433469 2.951304 14 C 3.921290 4.093952 6.409817 2.842850 5.066825 15 C 1.766445 4.158685 7.874812 3.047356 4.337057 16 C 5.270064 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625499 2.763266 3.691988 18 C 2.552555 6.282422 10.028671 4.436426 5.691581 19 C 6.573685 2.343141 2.354176 4.888689 4.563269 20 C 7.452810 4.123815 2.364158 4.155896 4.696588 21 C 6.043816 3.891667 6.169467 4.229975 1.347023 22 C 1.723888 6.040251 10.205589 5.188599 5.935259 23 C 7.538994 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662070 11.190167 5.228139 6.633385 25 C 7.157686 5.454480 6.714500 4.048696 2.101158 26 C 4.723068 8.749508 12.494541 6.593791 7.748089 27 C 4.999945 8.098452 11.140236 4.952877 6.723873 28 C 6.100916 10.027589 13.602962 7.517190 8.763842 29 C 6.319805 9.462958 12.364883 6.121733 7.869182 30 C 6.794745 10.355739 13.551154 7.320424 8.824477 31 C 8.222122 11.748166 14.813853 8.545968 10.059186 32 H 2.777826 2.337519 6.100897 3.316667 4.136332 33 H 3.336395 3.898429 7.469126 2.614738 2.077558 34 H 3.494540 2.318494 6.360157 3.368797 2.063775 35 H 4.399909 4.957099 6.961691 2.559197 5.236025 36 H 4.789100 3.900683 5.475146 3.133789 5.219712 37 H 3.803855 4.596731 7.096063 3.870720 5.975625 38 H 5.272810 4.631059 6.426118 0.978401 2.457004 39 H 6.527063 4.507281 4.507534 2.343996 3.879219 40 H 6.968383 2.577447 2.617571 5.860240 5.266692 41 H 8.409080 5.207398 2.604805 4.775309 5.486935 42 H 5.952687 3.520417 6.183581 4.903524 2.135513 43 H 2.455643 6.854524 11.166300 6.236324 6.769751 44 H 8.089645 6.457826 7.224920 4.645730 3.142791 45 H 4.451921 8.718772 12.727451 7.086814 7.985160 46 H 4.934442 7.488840 10.225095 4.035517 6.088624 47 H 6.797086 10.879837 14.592169 8.552171 9.659462 48 H 7.142884 9.942765 12.487410 6.276671 8.180001 6 7 8 9 10 6 N 0.000000 7 N 5.101393 0.000000 8 N 6.975139 2.262437 0.000000 9 N 7.636477 10.689586 12.667228 0.000000 10 C 3.249807 3.008336 4.536142 10.423466 0.000000 11 C 2.506967 4.489779 5.987191 10.085063 1.572228 12 C 3.594108 2.448691 3.626180 10.459654 1.555469 13 C 4.698939 3.474845 4.471571 11.875826 1.542526 14 C 3.052694 5.432879 7.086082 10.151985 2.572105 15 C 1.300024 4.923099 6.533934 8.898618 2.579060 16 C 5.544691 4.371017 4.767820 12.973230 2.584760 17 C 5.536493 3.757054 4.790454 12.280737 2.561117 18 C 1.385126 6.021775 7.786317 6.883040 4.476112 19 C 6.879823 5.300511 5.331872 14.276551 3.879302 20 C 6.874029 4.792004 5.348447 13.640029 3.858987 21 C 6.070798 2.209495 1.328079 12.276122 3.633228 22 C 2.321377 6.534353 8.006428 7.792663 4.860393 23 C 7.429765 5.449903 5.579787 14.555918 4.346145 24 C 2.464456 6.721095 8.614905 5.408936 5.583235 25 C 6.411340 1.326980 1.359067 11.711008 4.165223 26 C 3.758706 7.884768 9.662280 4.843259 6.870360 27 C 2.843818 6.537492 8.613867 4.844120 5.649983 28 C 4.896261 8.738775 10.580797 3.518766 7.971274 29 C 4.232070 7.539994 9.628856 3.519029 6.942454 30 C 5.092866 8.590579 10.571720 2.595951 8.009743 31 C 6.490319 9.718390 11.702479 1.164495 9.328610 32 H 3.335618 5.005933 6.148954 10.970478 2.149311 33 H 2.967010 2.749255 4.169525 9.485220 2.168114 34 H 4.085649 3.319475 3.931720 11.152561 2.198919 35 H 2.834880 5.341137 7.232009 9.379016 2.853478 36 H 4.090506 5.570119 7.054983 11.122008 2.787634 37 H 3.281490 6.433135 8.042096 10.193254 3.518983 38 H 3.805241 1.944294 4.082361 9.748335 1.947732 39 H 5.318964 3.593277 5.007728 11.589313 2.725903 40 H 7.606482 6.136586 5.891280 15.110653 4.740154 41 H 7.619205 5.362930 5.929027 14.056166 4.728903 42 H 6.426090 3.239005 2.155242 12.889617 4.038687 43 H 3.364639 7.402651 8.758734 7.761487 5.882704 44 H 7.113775 2.106051 2.154526 11.860928 5.001762 45 H 4.121759 8.287790 9.905756 5.642999 7.159173 46 H 2.464439 5.817256 7.979041 5.660435 4.876804 47 H 5.861647 9.677207 11.438992 3.502132 8.946640 48 H 4.859223 7.683748 9.834929 3.502681 7.269043 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545063 0.000000 14 C 1.539896 3.930637 3.090394 0.000000 15 C 1.512680 2.934025 3.901300 2.499266 0.000000 16 C 3.171573 3.120356 1.398558 3.831209 4.512465 17 C 3.595501 3.656067 1.400565 3.660215 4.953215 18 C 3.694945 4.487139 5.952267 4.305157 2.232443 19 C 4.455752 4.424706 2.458298 4.853801 5.853057 20 C 4.771049 4.823756 2.447798 4.713485 6.206791 21 C 4.946050 2.546788 3.675488 6.175843 5.475019 22 C 3.934209 4.642362 6.243930 4.770240 2.452317 23 C 5.093898 5.107522 2.803675 5.201046 6.559837 24 C 4.962682 5.601863 7.088238 5.365018 3.598152 25 C 5.687583 3.498768 4.298589 6.632360 6.185606 26 C 6.197926 6.732890 8.383757 6.649179 4.749563 27 C 5.245095 5.861652 7.107516 5.410671 4.137964 28 C 7.392083 7.861326 9.489640 7.728659 5.999408 29 C 6.610349 7.126530 8.378417 6.688064 5.526365 30 C 7.576725 8.040674 9.494703 7.752549 6.331651 31 C 8.953671 9.362848 10.795439 9.062203 7.744722 32 H 1.093024 2.828454 2.647684 2.153536 2.110591 33 H 2.802558 1.091792 3.480860 4.169123 2.593010 34 H 2.786148 1.089039 2.835002 4.261520 3.162737 35 H 2.176617 4.217926 3.561201 1.090703 2.764450 36 H 2.180662 4.265756 2.718094 1.092621 3.454351 37 H 2.170650 4.724993 4.031845 1.093239 2.722761 38 H 3.239487 2.427669 2.752817 3.809421 3.776312 39 H 3.791044 3.890228 2.135175 3.684105 4.987628 40 H 5.161865 5.107986 3.433495 5.623620 6.488169 41 H 5.656369 5.730187 3.432541 5.424094 7.066329 42 H 5.137710 2.884434 3.975285 6.451734 5.662772 43 H 4.967902 5.528031 7.248561 5.805890 3.511757 44 H 6.536384 4.482762 5.100560 7.351484 7.021541 45 H 6.385593 6.903028 8.649319 6.958164 4.881149 46 H 4.593939 5.274958 6.268579 4.647280 3.731636 47 H 8.330757 8.757131 10.470458 8.704786 6.895202 48 H 7.070955 7.560153 8.627232 7.013220 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680801 6.871041 0.000000 19 C 1.387746 2.791073 8.042498 0.000000 20 C 2.762604 1.394957 8.206848 2.430569 0.000000 21 C 3.832092 4.349227 6.861348 4.598549 5.043238 22 C 6.704285 7.352478 1.374921 8.056569 8.617559 23 C 2.371189 2.391556 8.696446 1.389572 1.388639 24 C 7.955899 7.851924 1.474285 9.310767 9.222859 25 C 4.978086 4.408605 7.281929 5.662867 5.154006 26 C 9.169211 9.211010 2.517349 10.538357 10.579020 27 C 8.161745 7.638589 2.491415 9.467889 9.013024 28 C 10.367340 10.208168 3.789828 11.729578 11.589784 29 C 9.484264 8.808635 3.773571 10.773979 10.173620 30 C 10.516517 10.035369 4.287112 11.844530 11.413363 31 C 11.863851 11.254843 5.718553 13.177842 12.623720 32 H 2.750839 3.875600 4.322192 3.984616 4.844357 33 H 4.150746 4.513165 3.658492 5.485825 5.770674 34 H 2.899335 4.129723 4.834997 4.175125 5.123617 35 H 4.565873 3.870095 4.130813 5.586952 5.018550 36 H 3.364192 3.039684 5.372629 4.150040 3.879150 37 H 4.544980 4.663376 4.312749 5.510046 5.607847 38 H 4.046093 2.921244 4.972918 5.106104 4.246202 39 H 3.357207 1.083064 6.672787 3.874098 2.149154 40 H 2.155456 3.874011 8.687814 1.082999 3.416585 41 H 3.846339 2.168145 8.978531 3.405836 1.083819 42 H 3.757406 4.831636 7.138639 4.449621 5.403064 43 H 7.626231 8.394175 2.219619 8.966829 9.645514 44 H 5.868390 4.968209 7.983500 6.453463 5.624229 45 H 9.290508 9.600098 2.749770 10.661766 10.942176 46 H 7.405728 6.685421 2.681141 8.666993 8.047817 47 H 11.295314 11.235301 4.663571 12.666256 12.615746 48 H 9.823654 8.890931 4.640233 11.059371 10.223408 21 22 23 24 25 21 C 0.000000 22 C 6.943365 0.000000 23 C 5.129823 8.900034 0.000000 24 C 7.838335 2.544365 9.852565 0.000000 25 C 2.099205 7.726598 5.714582 7.954425 0.000000 26 C 8.875885 3.033853 11.155514 1.407329 9.062972 27 C 8.001384 3.787501 9.818311 1.406721 7.761785 28 C 9.906588 4.420288 12.263360 2.432160 9.877515 29 C 9.128317 4.971503 11.055340 2.432748 8.693602 30 C 10.027807 5.233396 12.225444 2.812985 9.715141 31 C 11.249110 6.641118 13.498508 4.244441 10.784180 32 H 4.989928 4.226914 4.861248 5.705584 6.084159 33 H 3.204464 3.880111 6.150094 4.678751 3.884430 34 H 2.655006 4.679432 5.113996 6.091691 4.152822 35 H 6.455662 4.891443 5.748332 4.940962 6.582762 36 H 6.208048 5.794531 4.341367 6.430636 6.653091 37 H 7.054631 4.629039 5.957221 5.383773 7.647087 38 H 3.702219 5.725639 5.152441 5.656184 3.169585 39 H 4.720134 7.344019 3.376327 7.484940 4.333940 40 H 5.113195 8.550839 2.165306 10.020330 6.412802 41 H 5.821043 9.491564 2.147126 9.899215 5.615818 42 H 1.080712 7.014845 5.213974 8.232192 3.158063 43 H 7.691050 1.079840 9.873240 2.951858 8.542317 44 H 3.144079 8.542258 6.316886 8.513546 1.081195 45 H 9.028687 2.735592 11.396869 2.167922 9.442885 46 H 7.408375 4.055294 8.919117 2.150477 7.064722 47 H 10.753054 5.077761 13.250762 3.414148 10.783536 48 H 9.452497 5.912827 11.209073 3.415005 8.791468 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727660 2.459369 2.459159 1.431456 32 H 6.831099 6.161175 8.101651 7.543429 8.420629 33 H 5.753306 4.996708 6.856482 6.233025 7.070492 34 H 7.117415 6.553324 8.336116 7.858608 8.671283 35 H 6.285768 4.731289 7.230831 5.922842 7.081818 36 H 7.731128 6.403085 8.795983 7.649463 8.767255 37 H 6.553420 5.577535 7.656698 6.836374 7.786920 38 H 6.978535 5.313259 7.832424 6.386320 7.580583 39 H 8.873549 7.092518 9.763118 8.170084 9.456378 40 H 11.188943 10.286279 12.429118 11.619910 12.634271 41 H 11.280950 9.559447 12.219588 10.643064 11.935799 42 H 9.202351 8.555690 10.313661 9.739184 10.565302 43 H 2.923089 4.331297 4.262424 5.333455 5.311664 44 H 9.618939 8.171186 10.320128 8.979665 10.031920 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388669 3.254065 0.000000 34 H 10.032354 2.624860 1.777951 0.000000 35 H 8.326790 3.063759 4.292650 4.775904 0.000000 36 H 10.050971 2.499848 4.737040 4.549339 1.775347 37 H 9.100875 2.477793 4.869343 4.902253 1.773624 38 H 8.747123 4.050809 2.622790 3.475662 3.514575 39 H 10.606985 4.337889 4.556502 4.591382 3.577397 40 H 13.994423 4.506909 6.160132 4.655469 6.452727 41 H 13.083785 5.824421 6.625309 6.122561 5.582445 42 H 11.833054 4.954422 3.585633 2.555269 6.887912 43 H 6.648872 5.159640 4.729055 5.470207 5.943577 44 H 11.002422 7.017005 4.781247 5.205417 7.182525 45 H 4.589096 6.864610 5.938898 7.127502 6.753853 46 H 4.603559 5.596202 4.531749 6.060960 3.866214 47 H 2.682171 8.978487 7.733099 9.167132 8.252474 48 H 2.681942 8.070507 6.732417 8.385666 6.132697 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017939 4.842659 0.000000 39 H 3.204974 4.743474 2.432442 0.000000 40 H 4.946779 6.149024 6.084082 4.957010 0.000000 41 H 4.553097 6.318535 4.793020 2.499072 4.304686 42 H 6.468384 7.230151 4.530895 5.380106 4.748434 43 H 6.824783 5.582171 6.726587 8.406968 9.393165 44 H 7.344265 8.397223 3.696191 4.729226 7.238663 45 H 8.043445 6.772476 7.496403 9.374152 11.223438 46 H 5.569908 4.956205 4.421318 6.082958 9.538053 47 H 9.782961 8.574650 8.855585 10.817094 13.327614 48 H 7.892293 7.242815 6.477954 8.146360 11.963439 41 42 43 44 45 41 H 0.000000 42 H 6.270297 0.000000 43 H 10.538375 7.691164 0.000000 44 H 5.900965 4.174074 9.359439 0.000000 45 H 11.715385 9.233129 2.257568 10.080931 0.000000 46 H 8.547053 8.025220 4.805815 7.450836 4.302911 47 H 13.267590 11.112989 4.708481 11.232030 2.452894 48 H 10.589209 10.151858 6.355265 8.959710 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620737 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2280456092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2286 79. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000583 -0.000003374 -0.000002514 2 9 0.000000490 -0.000002878 -0.000000707 3 9 -0.000000117 0.000000826 -0.000000217 4 8 -0.000000269 0.000001646 0.000000807 5 7 -0.000000292 -0.000001388 0.000003330 6 7 -0.000000082 -0.000000185 -0.000001389 7 7 -0.000000477 0.000000492 0.000004202 8 7 -0.000000295 -0.000001769 0.000005791 9 7 -0.000000586 0.000003380 0.000000060 10 6 -0.000000189 -0.000000118 0.000000018 11 6 0.000000538 -0.000000684 -0.000001771 12 6 0.000000148 -0.000001764 0.000001355 13 6 0.000000012 0.000000168 0.000000053 14 6 0.000000177 0.000001228 -0.000003002 15 6 0.000000229 -0.000000946 -0.000001870 16 6 0.000000350 -0.000001079 -0.000000757 17 6 -0.000000094 0.000001853 0.000000619 18 6 0.000000442 -0.000001039 -0.000001851 19 6 0.000000150 -0.000001076 -0.000000501 20 6 -0.000000227 0.000002096 0.000000230 21 6 -0.000000307 -0.000002101 0.000004237 22 6 0.000000627 -0.000002671 -0.000001978 23 6 -0.000000163 0.000000523 0.000000008 24 6 0.000000156 -0.000000066 -0.000001356 25 6 -0.000000697 0.000000142 0.000005390 26 6 0.000000242 -0.000000927 -0.000001553 27 6 -0.000000146 0.000001658 -0.000000581 28 6 0.000000142 0.000000025 -0.000001335 29 6 -0.000000314 0.000002626 -0.000000367 30 6 -0.000000207 0.000001685 -0.000000508 31 6 0.000000028 0.000002846 -0.000000397 32 1 0.000000502 -0.000001616 -0.000002287 33 1 0.000000048 -0.000001654 0.000001521 34 1 0.000000223 -0.000002837 0.000000992 35 1 -0.000000010 0.000002196 -0.000002683 36 1 0.000000168 0.000001499 -0.000003227 37 1 0.000000422 0.000000678 -0.000004497 38 1 -0.000000479 0.000001636 0.000001888 39 1 -0.000000484 0.000002958 0.000000671 40 1 0.000000362 -0.000002185 -0.000000858 41 1 -0.000000485 0.000003346 0.000000567 42 1 0.000000039 -0.000003637 0.000003793 43 1 0.000000825 -0.000003817 -0.000002223 44 1 -0.000000881 0.000001072 0.000006667 45 1 0.000000427 -0.000002372 -0.000001839 46 1 -0.000000280 0.000002336 -0.000000616 47 1 0.000000234 -0.000000705 -0.000001338 48 1 -0.000000482 0.000003973 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006667 RMS 0.000001815 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 0.000000070 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 5.32D-11 DEPred=-1.78D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00272 0.00302 0.00533 Eigenvalues --- 0.00710 0.00963 0.01408 0.01424 0.01474 Eigenvalues --- 0.01737 0.01749 0.01918 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02136 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02395 Eigenvalues --- 0.02445 0.02597 0.02918 0.03761 0.04409 Eigenvalues --- 0.04824 0.04919 0.05316 0.05502 0.05608 Eigenvalues --- 0.05639 0.05793 0.05844 0.06413 0.07099 Eigenvalues --- 0.07882 0.08284 0.08362 0.09407 0.12687 Eigenvalues --- 0.14097 0.14853 0.15726 0.15972 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16021 Eigenvalues --- 0.16035 0.16066 0.16136 0.16353 0.17064 Eigenvalues --- 0.17850 0.18848 0.19530 0.19949 0.21984 Eigenvalues --- 0.22431 0.22740 0.23021 0.23942 0.24003 Eigenvalues --- 0.24086 0.24338 0.24838 0.24917 0.24993 Eigenvalues --- 0.25097 0.25571 0.25775 0.26105 0.26297 Eigenvalues --- 0.27361 0.28033 0.28550 0.28876 0.30527 Eigenvalues --- 0.30985 0.31572 0.32380 0.34275 0.34426 Eigenvalues --- 0.34539 0.34645 0.34702 0.34826 0.35112 Eigenvalues --- 0.35279 0.35435 0.35461 0.35522 0.35549 Eigenvalues --- 0.35629 0.35661 0.35696 0.35919 0.36025 Eigenvalues --- 0.36144 0.40566 0.41095 0.41304 0.41547 Eigenvalues --- 0.41978 0.42609 0.43840 0.44266 0.45067 Eigenvalues --- 0.45631 0.46139 0.46257 0.46812 0.47107 Eigenvalues --- 0.47147 0.48067 0.48711 0.49337 0.50672 Eigenvalues --- 0.51201 0.53175 0.53691 0.54892 0.59034 Eigenvalues --- 0.62340 0.63284 1.25300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.29336936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74840 0.25160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 -0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 -0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 -0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.911353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779723 2.571917 2 9 0 -3.577715 -1.139389 1.743036 3 9 0 -7.049490 -1.127895 -1.420593 4 8 0 -0.882475 0.274280 -1.279833 5 7 0 -2.122217 2.064593 0.712274 6 7 0 1.551523 -1.020703 0.240341 7 7 0 -1.799317 2.770932 -0.407605 8 7 0 -3.447559 3.818506 0.734545 9 7 0 8.667962 0.997546 -1.656696 10 6 0 -1.573669 -0.217515 -0.146140 11 6 0 -0.893194 -1.575563 0.259522 12 6 0 -1.443149 0.809671 1.014609 13 6 0 -3.058500 -0.466900 -0.481501 14 6 0 -0.817698 -2.546624 -0.933214 15 6 0 0.479845 -1.401600 0.870013 16 6 0 -3.987538 -0.910946 0.464901 17 6 0 -3.547694 -0.259326 -1.777334 18 6 0 2.666007 -0.992326 1.062347 19 6 0 -5.327028 -1.140661 0.184122 20 6 0 -4.884635 -0.475741 -2.111490 21 6 0 -3.105121 2.705757 1.373545 22 6 0 2.426252 -1.373254 2.361508 23 6 0 -5.752012 -0.913006 -1.119133 24 6 0 3.961069 -0.571655 0.497221 25 6 0 -2.625370 3.807708 -0.347561 26 6 0 5.140634 -0.577257 1.264796 27 6 0 4.032776 -0.150804 -0.843154 28 6 0 6.350606 -0.175330 0.717317 29 6 0 5.238013 0.253092 -1.402112 30 6 0 6.408476 0.244180 -0.624162 31 6 0 7.654387 0.659472 -1.193640 32 1 0 -1.532746 -2.017325 1.027976 33 1 0 -0.384696 1.023925 1.175180 34 1 0 -1.874331 0.421561 1.936270 35 1 0 -0.168709 -2.145004 -1.712411 36 1 0 -1.810734 -2.717931 -1.355532 37 1 0 -0.414571 -3.508309 -0.604850 38 1 0 -1.072687 1.231645 -1.347228 39 1 0 -2.850939 0.074036 -2.536564 40 1 0 -6.007271 -1.483069 0.954130 41 1 0 -5.250561 -0.311548 -3.118369 42 1 0 -3.526940 2.336698 2.297559 43 1 0 3.115759 -1.435845 3.190192 44 1 0 -2.626853 4.576640 -1.107643 45 1 0 5.120031 -0.900850 2.299531 46 1 0 3.128152 -0.144183 -1.438772 47 1 0 7.251971 -0.185215 1.320044 48 1 0 5.279318 0.576072 -2.436582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665464 4.289583 6.325977 0.000000 5 N 5.154477 3.666939 6.246528 2.951384 0.000000 6 N 2.575301 5.346144 8.760571 3.148374 4.820595 7 N 6.013136 4.804016 6.617500 2.799044 1.362831 8 N 7.242603 5.061098 6.487326 4.816524 2.198463 9 N 9.384204 12.887252 15.862268 9.585196 11.098584 10 C 3.910769 2.904313 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742019 2.980909 6.412131 2.421872 1.458550 13 C 5.065586 2.381258 4.152928 2.433468 2.951301 14 C 3.921300 4.093937 6.409802 2.842858 5.066825 15 C 1.766445 4.158692 7.874813 3.047348 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520575 17 C 6.310334 3.628832 3.625500 2.763266 3.691983 18 C 2.552555 6.282439 10.028672 4.436421 5.691607 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696583 21 C 6.043801 3.891660 6.169452 4.229971 1.347023 22 C 1.723888 6.040267 10.205595 5.188585 5.935262 23 C 7.539000 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662091 11.190166 5.228140 6.633432 25 C 7.157664 5.454478 6.714493 4.048694 2.101158 26 C 4.723067 8.749532 12.494544 6.593792 7.748138 27 C 4.999945 8.098472 11.140232 4.952886 6.723933 28 C 6.100915 10.027615 13.602964 7.517195 8.763904 29 C 6.319805 9.462982 12.364878 6.121746 7.869254 30 C 6.794745 10.355766 13.551152 7.320435 8.824550 31 C 8.222122 11.748195 14.813851 8.545982 10.059267 32 H 2.777828 2.337516 6.100905 3.316669 4.136326 33 H 3.336368 3.898430 7.469126 2.614736 2.077559 34 H 3.494528 2.318496 6.360158 3.368796 2.063774 35 H 4.399918 4.957086 6.961668 2.559203 5.236029 36 H 4.789108 3.900659 5.475126 3.133804 5.219711 37 H 3.803871 4.596719 7.096052 3.870726 5.975625 38 H 5.272790 4.631058 6.426117 0.978401 2.457003 39 H 6.527057 4.507281 4.507533 2.343997 3.879214 40 H 6.968394 2.577447 2.617571 5.860239 5.266692 41 H 8.409081 5.207397 2.604806 4.775309 5.486930 42 H 5.952677 3.520406 6.183560 4.903519 2.135513 43 H 2.455643 6.854541 11.166309 6.236307 6.769751 44 H 8.089621 6.457825 7.224914 4.645729 3.142791 45 H 4.451918 8.718794 12.727455 7.086809 7.985198 46 H 4.934442 7.488857 10.225087 4.035530 6.088683 47 H 6.797085 10.879865 14.592173 8.552175 9.659524 48 H 7.142884 9.942788 12.487403 6.276690 8.180080 6 7 8 9 10 6 N 0.000000 7 N 5.101417 0.000000 8 N 6.975170 2.262437 0.000000 9 N 7.636477 10.689670 12.667347 0.000000 10 C 3.249816 3.008338 4.536136 10.423491 0.000000 11 C 2.506966 4.489781 5.987187 10.085062 1.572228 12 C 3.594136 2.448692 3.626180 10.459719 1.555469 13 C 4.698943 3.474847 4.471559 11.875841 1.542525 14 C 3.052683 5.432885 7.086075 10.151960 2.572105 15 C 1.300024 4.923099 6.533939 8.898618 2.579059 16 C 5.544697 4.371019 4.767809 12.973249 2.584759 17 C 5.536490 3.757053 4.790436 12.280738 2.561117 18 C 1.385126 6.021793 7.786350 6.883040 4.476118 19 C 6.879826 5.300514 5.331858 14.276564 3.879301 20 C 6.874025 4.792004 5.348426 13.640025 3.858987 21 C 6.070831 2.209495 1.328079 12.276230 3.633223 22 C 2.321378 6.534347 8.006437 7.792663 4.860391 23 C 7.429764 5.449906 5.579769 14.555921 4.346145 24 C 2.464456 6.721134 8.614964 5.408936 5.583248 25 C 6.411366 1.326979 1.359067 11.711114 4.165221 26 C 3.758706 7.884808 9.662347 4.843259 6.870372 27 C 2.843819 6.537549 8.613940 4.844121 5.650001 28 C 4.896260 8.738830 10.580882 3.518766 7.971291 29 C 4.232071 7.540065 9.628948 3.519030 6.942475 30 C 5.092866 8.590648 10.571816 2.595952 8.009763 31 C 6.490319 9.718468 11.702589 1.164495 9.328633 32 H 3.335616 5.005932 6.148945 10.970476 2.149311 33 H 2.967048 2.749253 4.169529 9.485296 2.168114 34 H 4.085679 3.319475 3.931720 11.152628 2.198919 35 H 2.834870 5.341144 7.232005 9.378991 2.853477 36 H 4.090497 5.570127 7.054972 11.121985 2.787635 37 H 3.281471 6.433140 8.042089 10.193209 3.518984 38 H 3.805249 1.944296 4.082358 9.748375 1.947732 39 H 5.318959 3.593275 5.007710 11.589311 2.725903 40 H 7.606487 6.136589 5.891268 15.110669 4.740153 41 H 7.619197 5.362929 5.929005 14.056154 4.728902 42 H 6.426124 3.239005 2.155242 12.889728 4.038680 43 H 3.364639 7.402640 8.758741 7.761487 5.882701 44 H 7.113799 2.106051 2.154526 11.861038 5.001761 45 H 4.121757 8.287819 9.905811 5.643000 7.159181 46 H 2.464441 5.817314 7.979109 5.660435 4.876822 47 H 5.861647 9.677261 11.439078 3.502133 8.946656 48 H 4.859224 7.683829 9.835029 3.502681 7.269067 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090387 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831195 4.512469 17 C 3.595502 3.656065 1.400565 3.660211 4.953212 18 C 3.694944 4.487163 5.952271 4.305149 2.232443 19 C 4.455750 4.424706 2.458298 4.853785 5.853060 20 C 4.771049 4.823755 2.447797 4.713477 6.206789 21 C 4.946046 2.546788 3.675476 6.175836 5.475026 22 C 3.934209 4.642366 6.243932 4.770241 2.452317 23 C 5.093897 5.107521 2.803675 5.201032 6.559838 24 C 4.962681 5.601903 7.088245 5.365003 3.598152 25 C 5.687583 3.498768 4.298583 6.632360 6.185607 26 C 6.197924 6.732930 8.383765 6.649163 4.749562 27 C 5.245094 5.861702 7.107525 5.410652 4.137964 28 C 7.392082 7.861375 9.489650 7.728640 5.999407 29 C 6.610349 7.126587 8.378428 6.688043 5.526366 30 C 7.576724 8.040731 9.494715 7.752527 6.331651 31 C 8.953670 9.362910 10.795453 9.062179 7.744723 32 H 1.093024 2.828447 2.647690 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169129 2.593015 34 H 2.786148 1.089039 2.835002 4.261518 3.162747 35 H 2.176617 4.217930 3.561189 1.090703 2.764451 36 H 2.180662 4.265755 2.718086 1.092621 3.454350 37 H 2.170651 4.724994 4.031841 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809427 3.776307 39 H 3.791047 3.890226 2.135176 3.684108 4.987624 40 H 5.161862 5.107987 3.433495 5.623601 6.488173 41 H 5.656370 5.730185 3.432540 5.424088 7.066325 42 H 5.137704 2.884434 3.975270 6.451722 5.662781 43 H 4.967902 5.528032 7.248562 5.805893 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021542 45 H 6.385590 6.903060 8.649325 6.958149 4.881147 46 H 4.593939 5.275007 6.268586 4.647262 3.731637 47 H 8.330755 8.757179 10.470469 8.704767 6.895201 48 H 7.070955 7.560214 8.627244 7.013197 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680811 6.871038 0.000000 19 C 1.387746 2.791073 8.042506 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832080 4.349211 6.861384 4.598536 5.043221 22 C 6.704294 7.352475 1.374921 8.056579 8.617558 23 C 2.371188 2.391557 8.696448 1.389572 1.388639 24 C 7.955911 7.851922 1.474285 9.310776 9.222855 25 C 4.978082 4.408594 7.281953 5.662862 5.153995 26 C 9.169226 9.211008 2.517348 10.538369 10.579018 27 C 8.161756 7.638586 2.491415 9.467896 9.013017 28 C 10.367356 10.208168 3.789828 11.729591 11.589782 29 C 9.484278 8.808634 3.773571 10.773987 10.173614 30 C 10.516533 10.035370 4.287112 11.844541 11.413360 31 C 11.863869 11.254844 5.718553 13.177855 12.623717 32 H 2.750842 3.875608 4.322191 3.984621 4.844366 33 H 4.150746 4.513162 3.658523 5.485825 5.770672 34 H 2.899336 4.129722 4.835028 4.175126 5.123616 35 H 4.565856 3.870082 4.130807 5.586931 5.018531 36 H 3.364171 3.039685 5.372622 4.150017 3.879143 37 H 4.544970 4.663375 4.312734 5.510033 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672779 3.874098 2.149153 40 H 2.155456 3.874011 8.687825 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757390 4.831618 7.138680 4.449603 5.403043 43 H 7.626242 8.394172 2.219619 8.966841 9.645514 44 H 5.868386 4.968200 7.983521 6.453459 5.624220 45 H 9.290522 9.600097 2.749768 10.661778 10.942174 46 H 7.405737 6.685417 2.681141 8.666996 8.047809 47 H 11.295331 11.235302 4.663571 12.666270 12.615745 48 H 9.823667 8.890930 4.640233 11.059378 10.223401 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129807 8.900039 0.000000 24 C 7.838393 2.544364 9.852567 0.000000 25 C 2.099205 7.726598 5.714574 7.954474 0.000000 26 C 8.875949 3.033852 11.155518 1.407329 9.063025 27 C 8.001454 3.787501 9.818310 1.406721 7.761852 28 C 9.906668 4.420288 12.263364 2.432160 9.877586 29 C 9.128402 4.971503 11.055339 2.432748 8.693685 30 C 10.027897 5.233395 12.225447 2.812985 9.715225 31 C 11.249210 6.641118 13.498511 4.244442 10.784277 32 H 4.989919 4.226914 4.861255 5.705582 6.084155 33 H 3.204469 3.880112 6.150094 4.678801 3.884432 34 H 2.655005 4.679445 5.113997 6.091735 4.152822 35 H 6.455658 4.891446 5.748311 4.940948 6.582764 36 H 6.208035 5.794532 4.341349 6.430623 6.653090 37 H 7.054624 4.629040 5.957211 5.383746 7.647087 38 H 3.702216 5.725626 5.152440 5.656199 3.169584 39 H 4.720119 7.344011 3.376327 7.484933 4.333927 40 H 5.113184 8.550853 2.165306 10.020342 6.412798 41 H 5.821025 9.491560 2.147126 9.899205 5.615806 42 H 1.080712 7.014865 5.213953 8.232254 3.158063 43 H 7.691061 1.079840 9.873247 2.951858 8.542313 44 H 3.144079 8.542255 6.316880 8.513592 1.081195 45 H 9.028742 2.735590 11.396874 2.167922 9.442926 46 H 7.408439 4.055294 8.919113 2.150477 7.064785 47 H 10.753136 5.077760 13.250767 3.414148 10.783608 48 H 9.452589 5.912827 11.209071 3.415005 8.791562 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161174 8.101648 7.543428 8.420627 33 H 5.753354 4.996771 6.856540 6.233096 7.070560 34 H 7.117461 6.553374 8.336169 7.858665 8.671341 35 H 6.285755 4.731270 7.230814 5.922820 7.081797 36 H 7.731114 6.403069 8.795966 7.649444 8.767236 37 H 6.553391 5.577501 7.656664 6.836335 7.786881 38 H 6.978549 5.313286 7.832446 6.386354 7.580614 39 H 8.873542 7.092512 9.763112 8.170079 9.456373 40 H 11.188958 10.286287 12.429135 11.619921 12.634285 41 H 11.280942 9.559434 12.219579 10.643051 11.935788 42 H 9.202422 8.555761 10.313746 9.739270 10.565395 43 H 2.923088 4.331297 4.262423 5.333454 5.311663 44 H 9.618989 8.171251 10.320197 8.979749 10.032005 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388742 3.254057 0.000000 34 H 10.032418 2.624852 1.777951 0.000000 35 H 8.326767 3.063759 4.292662 4.775906 0.000000 36 H 10.050950 2.499847 4.737043 4.549332 1.775347 37 H 9.100833 2.477795 4.869347 4.902251 1.773623 38 H 8.747159 4.050809 2.622789 3.475662 3.514583 39 H 10.606982 4.337899 4.556500 4.591381 3.577391 40 H 13.994438 4.506912 6.160132 4.655471 6.452705 41 H 13.083774 5.824430 6.625307 6.122560 5.582427 42 H 11.833158 4.954409 3.585639 2.555268 6.887905 43 H 6.648871 5.159641 4.729051 5.470217 5.943581 44 H 11.002522 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864606 5.938935 7.127541 6.753842 46 H 4.603559 5.596202 4.531812 6.061007 3.866194 47 H 2.682171 8.978484 7.733155 9.167186 8.252457 48 H 2.681942 8.070506 6.732492 8.385726 6.132672 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017951 4.842665 0.000000 39 H 3.204987 4.743480 2.432439 0.000000 40 H 4.946751 6.149009 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468363 7.230140 4.530891 5.380090 4.748417 43 H 6.824785 5.582175 6.726571 8.406959 9.393182 44 H 7.344268 8.397225 3.696191 4.729215 7.238661 45 H 8.043432 6.772451 7.496409 9.374145 11.223455 46 H 5.569893 4.956174 4.421349 6.082951 9.538058 47 H 9.782943 8.574615 8.855606 10.817089 13.327633 48 H 7.892272 7.242774 6.477996 8.146356 11.963447 41 42 43 44 45 41 H 0.000000 42 H 6.270275 0.000000 43 H 10.538372 7.691185 0.000000 44 H 5.900953 4.174074 9.359431 0.000000 45 H 11.715378 9.233192 2.257566 10.080969 0.000000 46 H 8.547039 8.025284 4.805814 7.450899 4.302911 47 H 13.267582 11.113078 4.708480 11.232100 2.452895 48 H 10.589194 10.151949 6.355264 8.959808 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690340 0.0620733 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2272673188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1077. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1481 489. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000677 -0.000003337 -0.000002395 2 9 0.000000401 -0.000002856 -0.000000867 3 9 -0.000000082 0.000000820 -0.000000197 4 8 -0.000000241 0.000001515 0.000000583 5 7 -0.000000114 -0.000001322 0.000003157 6 7 0.000000243 -0.000000173 -0.000001457 7 7 -0.000000527 0.000000214 0.000004059 8 7 -0.000000410 -0.000001413 0.000005654 9 7 -0.000000443 0.000003486 0.000000018 10 6 0.000000044 -0.000000053 0.000000158 11 6 0.000000192 -0.000000379 -0.000001821 12 6 0.000000028 -0.000001515 0.000001473 13 6 -0.000000046 0.000000190 -0.000000067 14 6 0.000000232 0.000001032 -0.000003165 15 6 0.000000414 -0.000001143 -0.000001791 16 6 0.000000162 -0.000001315 -0.000000184 17 6 -0.000000341 0.000001804 0.000000268 18 6 0.000000256 -0.000000984 -0.000001601 19 6 0.000000211 -0.000001045 -0.000000483 20 6 -0.000000335 0.000002049 0.000000333 21 6 -0.000000155 -0.000002309 0.000004263 22 6 0.000000601 -0.000002844 -0.000002127 23 6 -0.000000001 0.000000676 -0.000000230 24 6 0.000000169 -0.000000111 -0.000001256 25 6 -0.000000684 0.000000055 0.000005767 26 6 0.000000324 -0.000000944 -0.000001484 27 6 -0.000000129 0.000001737 -0.000000844 28 6 0.000000075 -0.000000084 -0.000001062 29 6 -0.000000300 0.000002605 -0.000000411 30 6 -0.000000171 0.000001782 -0.000000675 31 6 -0.000000290 0.000002694 -0.000000297 32 1 0.000000443 -0.000001604 -0.000002312 33 1 0.000000021 -0.000001614 0.000001564 34 1 0.000000231 -0.000002877 0.000001006 35 1 0.000000033 0.000002252 -0.000002703 36 1 0.000000160 0.000001515 -0.000003176 37 1 0.000000401 0.000000739 -0.000004468 38 1 -0.000000421 0.000001612 0.000001940 39 1 -0.000000425 0.000002924 0.000000708 40 1 0.000000362 -0.000002176 -0.000000835 41 1 -0.000000484 0.000003346 0.000000602 42 1 -0.000000006 -0.000003607 0.000003871 43 1 0.000000717 -0.000003783 -0.000002318 44 1 -0.000000867 0.000001041 0.000006647 45 1 0.000000535 -0.000002293 -0.000001951 46 1 -0.000000207 0.000002366 -0.000000570 47 1 0.000000252 -0.000000694 -0.000001317 48 1 -0.000000508 0.000004021 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -3.59D-11 DEPred=-1.91D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00239 0.00286 0.00323 0.00522 Eigenvalues --- 0.00709 0.00963 0.01412 0.01417 0.01471 Eigenvalues --- 0.01717 0.01752 0.01909 0.02001 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02136 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02400 Eigenvalues --- 0.02445 0.02621 0.02910 0.03757 0.04358 Eigenvalues --- 0.04795 0.04898 0.05316 0.05504 0.05585 Eigenvalues --- 0.05619 0.05796 0.05872 0.06412 0.07097 Eigenvalues --- 0.07959 0.08272 0.08362 0.09404 0.12682 Eigenvalues --- 0.14067 0.14934 0.15684 0.15973 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16022 Eigenvalues --- 0.16031 0.16064 0.16137 0.16334 0.17053 Eigenvalues --- 0.17861 0.18740 0.19519 0.20007 0.21972 Eigenvalues --- 0.22431 0.22721 0.23028 0.23957 0.23995 Eigenvalues --- 0.24162 0.24333 0.24848 0.24941 0.24992 Eigenvalues --- 0.25093 0.25579 0.25773 0.26112 0.26259 Eigenvalues --- 0.27404 0.28024 0.28538 0.28836 0.30458 Eigenvalues --- 0.31314 0.31754 0.33206 0.34289 0.34433 Eigenvalues --- 0.34539 0.34675 0.34703 0.34836 0.35119 Eigenvalues --- 0.35328 0.35435 0.35461 0.35536 0.35603 Eigenvalues --- 0.35642 0.35663 0.35712 0.35930 0.36127 Eigenvalues --- 0.36200 0.40669 0.41133 0.41328 0.41518 Eigenvalues --- 0.41993 0.42604 0.43807 0.44317 0.45171 Eigenvalues --- 0.45649 0.46200 0.46329 0.46892 0.47105 Eigenvalues --- 0.47170 0.48100 0.48677 0.49552 0.50555 Eigenvalues --- 0.51166 0.53083 0.53699 0.54890 0.59352 Eigenvalues --- 0.62809 0.63323 1.25405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.77613219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.25683956D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20058 -0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 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-0.00151 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 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 0.000040 0.000004 NO Predicted change in Energy=-7.007078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779758 2.571913 2 9 0 -3.577712 -1.139370 1.743048 3 9 0 -7.049502 -1.127882 -1.420564 4 8 0 -0.882476 0.274251 -1.279850 5 7 0 -2.122193 2.064592 0.712247 6 7 0 1.551517 -1.020713 0.240344 7 7 0 -1.799294 2.770916 -0.407642 8 7 0 -3.447511 3.818523 0.734514 9 7 0 8.667938 0.997616 -1.656672 10 6 0 -1.573667 -0.217529 -0.146147 11 6 0 -0.893200 -1.575577 0.259523 12 6 0 -1.443134 0.809668 1.014591 13 6 0 -3.058502 -0.466907 -0.481499 14 6 0 -0.817708 -2.546646 -0.933207 15 6 0 0.479841 -1.401618 0.870014 16 6 0 -3.987539 -0.910937 0.464912 17 6 0 -3.547701 -0.259344 -1.777332 18 6 0 2.666002 -0.992341 1.062349 19 6 0 -5.327032 -1.140645 0.184142 20 6 0 -4.884645 -0.475753 -2.111480 21 6 0 -3.105081 2.705777 1.373522 22 6 0 2.426250 -1.373284 2.361506 23 6 0 -5.752021 -0.912999 -1.119113 24 6 0 3.961061 -0.571656 0.497227 25 6 0 -2.625333 3.807704 -0.347600 26 6 0 5.140635 -0.577305 1.264786 27 6 0 4.032755 -0.150742 -0.843129 28 6 0 6.350604 -0.175360 0.717313 29 6 0 5.237988 0.253173 -1.402082 30 6 0 6.408460 0.244214 -0.624147 31 6 0 7.654367 0.659527 -1.193620 32 1 0 -1.532754 -2.017331 1.027979 33 1 0 -0.384679 1.023914 1.175157 34 1 0 -1.874316 0.421570 1.936257 35 1 0 -0.168716 -2.145034 -1.712405 36 1 0 -1.810745 -2.717950 -1.355525 37 1 0 -0.414587 -3.508331 -0.604836 38 1 0 -1.072681 1.231616 -1.347253 39 1 0 -2.850947 0.074005 -2.536568 40 1 0 -6.007274 -1.483039 0.954157 41 1 0 -5.250574 -0.311567 -3.118358 42 1 0 -3.526896 2.336732 2.297544 43 1 0 3.115757 -1.435877 3.190190 44 1 0 -2.626813 4.576628 -1.107689 45 1 0 5.120043 -0.900951 2.299506 46 1 0 3.128123 -0.144085 -1.438736 47 1 0 7.251976 -0.185282 1.320027 48 1 0 5.279282 0.576202 -2.436537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665477 4.289584 6.325977 0.000000 5 N 5.154497 3.666941 6.246531 2.951385 0.000000 6 N 2.575301 5.346137 8.760572 3.148371 4.820575 7 N 6.013156 4.804016 6.617501 2.799043 1.362831 8 N 7.242622 5.061106 6.487343 4.816527 2.198463 9 N 9.384204 12.887232 15.862263 9.585179 11.098520 10 C 3.910779 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397123 2.406585 3.868620 12 C 3.742037 2.980909 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152927 2.433469 2.951304 14 C 3.921291 4.093945 6.409810 2.842853 5.066825 15 C 1.766445 4.158689 7.874813 3.047353 4.337059 16 C 5.270070 1.361533 3.602458 3.753702 3.520577 17 C 6.310338 3.628832 3.625500 2.763266 3.691986 18 C 2.552555 6.282430 10.028671 4.436423 5.691593 19 C 6.573692 2.343141 2.354176 4.888689 4.563270 20 C 7.452813 4.123814 2.364158 4.155896 4.696587 21 C 6.043819 3.891668 6.169466 4.229973 1.347023 22 C 1.723888 6.040261 10.205594 5.188594 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662079 11.190165 5.228137 6.633401 25 C 7.157684 5.454482 6.714502 4.048695 2.101158 26 C 4.723067 8.749526 12.494545 6.593799 7.748134 27 C 4.999944 8.098450 11.140226 4.952862 6.723859 28 C 6.100916 10.027606 13.602964 7.517197 8.763886 29 C 6.319805 9.462958 12.364872 6.121721 7.869174 30 C 6.794745 10.355749 13.551149 7.320423 8.824497 31 C 8.222122 11.748176 14.813848 8.545968 10.059208 32 H 2.777827 2.337518 6.100901 3.316668 4.136330 33 H 3.336390 3.898430 7.469127 2.614738 2.077559 34 H 3.494545 2.318495 6.360156 3.368797 2.063774 35 H 4.399910 4.957093 6.961679 2.559199 5.236026 36 H 4.789101 3.900672 5.475136 3.133796 5.219712 37 H 3.803856 4.596727 7.096058 3.870722 5.975626 38 H 5.272806 4.631059 6.426118 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968391 2.577446 2.617571 5.860240 5.266694 41 H 8.409083 5.207398 2.604805 4.775309 5.486934 42 H 5.952693 3.520417 6.183577 4.903523 2.135514 43 H 2.455644 6.854536 11.166306 6.236318 6.769756 44 H 8.089642 6.457828 7.224922 4.645729 3.142791 45 H 4.451920 8.718797 12.727460 7.086828 7.985225 46 H 4.934441 7.488829 10.225078 4.035487 6.088579 47 H 6.797086 10.879860 14.592175 8.552183 9.659522 48 H 7.142884 9.942759 12.487394 6.276652 8.179974 6 7 8 9 10 6 N 0.000000 7 N 5.101399 0.000000 8 N 6.975148 2.262436 0.000000 9 N 7.636477 10.689603 12.667257 0.000000 10 C 3.249809 3.008337 4.536140 10.423471 0.000000 11 C 2.506966 4.489780 5.987190 10.085063 1.572228 12 C 3.594118 2.448692 3.626180 10.459672 1.555469 13 C 4.698939 3.474847 4.471569 11.875827 1.542525 14 C 3.052690 5.432881 7.086080 10.151979 2.572105 15 C 1.300024 4.923099 6.533937 8.898618 2.579059 16 C 5.544693 4.371019 4.767820 12.973234 2.584760 17 C 5.536490 3.757054 4.790450 12.280731 2.561117 18 C 1.385126 6.021781 7.786330 6.883040 4.476114 19 C 6.879824 5.300514 5.331872 14.276552 3.879302 20 C 6.874026 4.792005 5.348443 13.640021 3.858987 21 C 6.070809 2.209495 1.328079 12.276150 3.633227 22 C 2.321378 6.534355 8.006437 7.792663 4.860394 23 C 7.429763 5.449906 5.579785 14.555914 4.346145 24 C 2.464456 6.721106 8.614924 5.408936 5.583239 25 C 6.411347 1.326979 1.359067 11.711030 4.165223 26 C 3.758705 7.884809 9.662336 4.843259 6.870373 27 C 2.843819 6.537471 8.613849 4.844121 5.649975 28 C 4.896260 8.738816 10.580853 3.518766 7.971287 29 C 4.232071 7.539979 9.628845 3.519030 6.942448 30 C 5.092866 8.590595 10.571745 2.595952 8.009747 31 C 6.490319 9.718407 11.702506 1.164495 9.328614 32 H 3.335617 5.005933 6.148952 10.970478 2.149311 33 H 2.967024 2.749255 4.169526 9.485242 2.168114 34 H 4.085662 3.319476 3.931720 11.152582 2.198919 35 H 2.834877 5.341139 7.232007 9.379009 2.853477 36 H 4.090503 5.570123 7.054981 11.122002 2.787635 37 H 3.281484 6.433137 8.042094 10.193242 3.518983 38 H 3.805242 1.944294 4.082359 9.748342 1.947732 39 H 5.318960 3.593276 5.007723 11.589305 2.725903 40 H 7.606483 6.136589 5.891281 15.110656 4.740153 41 H 7.619200 5.362930 5.929022 14.056155 4.728903 42 H 6.426102 3.239005 2.155242 12.889649 4.038685 43 H 3.364639 7.402650 8.758742 7.761486 5.882705 44 H 7.113780 2.106051 2.154526 11.860949 5.001762 45 H 4.121756 8.287852 9.905838 5.643000 7.159193 46 H 2.464442 5.817201 7.978987 5.660435 4.876783 47 H 5.861646 9.677263 11.439069 3.502133 8.946658 48 H 4.859225 7.683712 9.834893 3.502681 7.269031 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090390 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831202 4.512467 17 C 3.595501 3.656066 1.400565 3.660213 4.953214 18 C 3.694944 4.487150 5.952268 4.305153 2.232443 19 C 4.455751 4.424707 2.458298 4.853794 5.853059 20 C 4.771049 4.823756 2.447797 4.713481 6.206790 21 C 4.946050 2.546788 3.675486 6.175841 5.475023 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201039 6.559838 24 C 4.962681 5.601878 7.088240 5.365012 3.598152 25 C 5.687583 3.498769 4.298589 6.632361 6.185606 26 C 6.197924 6.732927 8.383767 6.649160 4.749562 27 C 5.245095 5.861644 7.107507 5.410680 4.137964 28 C 7.392081 7.861361 9.489648 7.728642 5.999407 29 C 6.610350 7.126527 8.378409 6.688070 5.526366 30 C 7.576724 8.040691 9.494704 7.752542 6.331651 31 C 8.953670 9.362866 10.795440 9.062196 7.744722 32 H 1.093024 2.828451 2.647687 2.153536 2.110591 33 H 2.802558 1.091792 3.480860 4.169126 2.593012 34 H 2.786148 1.089039 2.835001 4.261519 3.162743 35 H 2.176617 4.217927 3.561195 1.090703 2.764450 36 H 2.180662 4.265756 2.718091 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239487 2.427670 2.752816 3.809423 3.776310 39 H 3.791045 3.890227 2.135175 3.684106 4.987626 40 H 5.161863 5.107987 3.433495 5.623611 6.488171 41 H 5.656370 5.730186 3.432541 5.424091 7.066327 42 H 5.137709 2.884434 3.975282 6.451731 5.662778 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100560 7.351485 7.021541 45 H 6.385589 6.903080 8.649335 6.958134 4.881147 46 H 4.593941 5.274926 6.268560 4.647304 3.731637 47 H 8.330754 8.757177 10.470471 8.704763 6.895201 48 H 7.070957 7.560136 8.627218 7.013235 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680806 6.871039 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762604 1.394957 8.206846 2.430569 0.000000 21 C 3.832091 4.349222 6.861364 4.598549 5.043234 22 C 6.704291 7.352478 1.374921 8.056576 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955903 7.851921 1.474285 9.310770 9.222855 25 C 4.978087 4.408603 7.281938 5.662869 5.154005 26 C 9.169224 9.211013 2.517348 10.538368 10.579023 27 C 8.161739 7.638576 2.491415 9.467883 9.013011 28 C 10.367351 10.208171 3.789828 11.729587 11.589785 29 C 9.484259 8.808622 3.773571 10.773973 10.173607 30 C 10.516521 10.035365 4.287112 11.844532 11.413357 31 C 11.863855 11.254838 5.718553 13.177844 12.623713 32 H 2.750840 3.875604 4.322192 3.984619 4.844362 33 H 4.150746 4.513164 3.658506 5.485825 5.770673 34 H 2.899334 4.129722 4.835013 4.175125 5.123616 35 H 4.565865 3.870088 4.130810 5.586942 5.018540 36 H 3.364182 3.039685 5.372626 4.150029 3.879147 37 H 4.544976 4.663375 4.312741 5.510040 5.607845 38 H 4.046093 2.921242 4.972919 5.106103 4.246200 39 H 3.357206 1.083064 6.672782 3.874098 2.149154 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978527 3.405836 1.083819 42 H 3.757404 4.831631 7.138658 4.449619 5.403058 43 H 7.626239 8.394175 2.219619 8.966837 9.645515 44 H 5.868391 4.968207 7.983507 6.453466 5.624229 45 H 9.290527 9.600107 2.749769 10.661782 10.942183 46 H 7.405713 6.685399 2.681141 8.666978 8.047797 47 H 11.295330 11.235308 4.663571 12.666270 12.615751 48 H 9.823643 8.890912 4.640233 11.059359 10.223389 21 22 23 24 25 21 C 0.000000 22 C 6.943376 0.000000 23 C 5.129821 8.900038 0.000000 24 C 7.838356 2.544364 9.852564 0.000000 25 C 2.099205 7.726602 5.714583 7.954440 0.000000 26 C 8.875938 3.033853 11.155519 1.407329 9.063021 27 C 8.001371 3.787500 9.818301 1.406721 7.761764 28 C 9.906641 4.420288 12.263364 2.432160 9.877564 29 C 9.128310 4.971502 11.055330 2.432748 8.693586 30 C 10.027833 5.233395 12.225441 2.812985 9.715160 31 C 11.249137 6.641118 13.498504 4.244441 10.784201 32 H 4.989926 4.226914 4.861251 5.705583 6.084159 33 H 3.204465 3.880116 6.150095 4.678770 3.884431 34 H 2.655005 4.679445 5.113996 6.091710 4.152822 35 H 6.455661 4.891442 5.748321 4.940956 6.582762 36 H 6.208045 5.794530 4.341359 6.430631 6.653092 37 H 7.054629 4.629035 5.957216 5.383762 7.647087 38 H 3.702217 5.725637 5.152440 5.656187 3.169584 39 H 4.720129 7.344017 3.376327 7.484934 4.333935 40 H 5.113196 8.550848 2.165306 10.020334 6.412805 41 H 5.821039 9.491564 2.147126 9.899208 5.615816 42 H 1.080712 7.014860 5.213969 8.232215 3.158063 43 H 7.691060 1.079840 9.873245 2.951858 8.542319 44 H 3.144079 8.542261 6.316887 8.513558 1.081195 45 H 9.028765 2.735593 11.396880 2.167922 9.442958 46 H 7.408329 4.055292 8.919100 2.150478 7.064663 47 H 10.753125 5.077761 13.250770 3.414148 10.783605 48 H 9.452470 5.912826 11.209057 3.415005 8.791428 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161176 8.101648 7.543430 8.420629 33 H 5.753349 4.996701 6.856523 6.233024 7.070513 34 H 7.117455 6.553321 8.336154 7.858609 8.671303 35 H 6.285750 4.731300 7.230814 5.922849 7.081811 36 H 7.731111 6.403093 8.795967 7.649469 8.767249 37 H 6.553388 5.577547 7.656669 6.836382 7.786908 38 H 6.978556 5.313241 7.832443 6.386306 7.580588 39 H 8.873549 7.092503 9.763117 8.170069 9.456370 40 H 11.188955 10.286274 12.429129 11.619906 12.634274 41 H 11.280948 9.559431 12.219585 10.643048 11.935789 42 H 9.202407 8.555681 10.313716 9.739182 10.565330 43 H 2.923090 4.331295 4.262424 5.333452 5.311663 44 H 9.618987 8.171161 10.320176 8.979646 10.031938 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388691 3.254061 0.000000 34 H 10.032375 2.624856 1.777951 0.000000 35 H 8.326783 3.063759 4.292655 4.775905 0.000000 36 H 10.050965 2.499848 4.737042 4.549336 1.775347 37 H 9.100864 2.477794 4.869344 4.902253 1.773624 38 H 8.747129 4.050809 2.622792 3.475662 3.514578 39 H 10.606977 4.337893 4.556502 4.591380 3.577393 40 H 13.994426 4.506911 6.160132 4.655469 6.452717 41 H 13.083774 5.824425 6.625309 6.122560 5.582436 42 H 11.833085 4.954419 3.585634 2.555268 6.887910 43 H 6.648871 5.159641 4.729057 5.470218 5.943577 44 H 11.002442 7.017004 4.781248 5.205417 7.182525 45 H 4.589097 6.864605 5.938959 7.127558 6.753825 46 H 4.603559 5.596205 4.531714 6.060935 3.866244 47 H 2.682171 8.978484 7.733152 9.167181 8.252450 48 H 2.681942 8.070510 6.732402 8.385655 6.132713 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017945 4.842661 0.000000 39 H 3.204980 4.743476 2.432440 0.000000 40 H 4.946766 6.149017 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793018 2.499071 4.304686 42 H 6.468377 7.230148 4.530893 5.380101 4.748433 43 H 6.824782 5.582169 6.726583 8.406965 9.393176 44 H 7.344268 8.397224 3.696190 4.729223 7.238667 45 H 8.043417 6.772427 7.496434 9.374158 11.223457 46 H 5.569930 4.956242 4.421276 6.082933 9.538040 47 H 9.782939 8.574610 8.855614 10.817097 13.327630 48 H 7.892307 7.242837 6.477928 8.146338 11.963429 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538375 7.691180 0.000000 44 H 5.900963 4.174074 9.359439 0.000000 45 H 11.715389 9.233210 2.257571 10.081004 0.000000 46 H 8.547032 8.025180 4.805812 7.450773 4.302911 47 H 13.267591 11.113063 4.708482 11.232099 2.452895 48 H 10.589187 10.151836 6.355262 8.959664 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620737 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277490892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3402 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3413 488. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000675 -0.000003311 -0.000002380 2 9 0.000000494 -0.000002875 -0.000000706 3 9 -0.000000063 0.000000834 -0.000000197 4 8 -0.000000278 0.000001601 0.000000711 5 7 -0.000000300 -0.000001171 0.000003286 6 7 0.000000169 -0.000000069 -0.000001521 7 7 -0.000000421 0.000000287 0.000004075 8 7 -0.000000488 -0.000001673 0.000005953 9 7 -0.000000451 0.000003443 0.000000007 10 6 -0.000000106 -0.000000070 0.000000020 11 6 0.000000347 -0.000000604 -0.000001845 12 6 0.000000072 -0.000001674 0.000001418 13 6 0.000000020 0.000000163 0.000000065 14 6 0.000000185 0.000001170 -0.000003076 15 6 0.000000257 -0.000001090 -0.000001777 16 6 0.000000208 -0.000001146 -0.000000670 17 6 -0.000000173 0.000001827 0.000000500 18 6 0.000000340 -0.000001058 -0.000001698 19 6 0.000000187 -0.000001058 -0.000000515 20 6 -0.000000269 0.000002079 0.000000281 21 6 -0.000000273 -0.000002240 0.000004233 22 6 0.000000593 -0.000002763 -0.000002080 23 6 -0.000000133 0.000000559 -0.000000036 24 6 0.000000142 -0.000000073 -0.000001322 25 6 -0.000000566 0.000000027 0.000005502 26 6 0.000000247 -0.000000931 -0.000001519 27 6 -0.000000129 0.000001667 -0.000000664 28 6 0.000000171 0.000000024 -0.000001247 29 6 -0.000000275 0.000002621 -0.000000414 30 6 -0.000000155 0.000001737 -0.000000570 31 6 -0.000000276 0.000002724 -0.000000275 32 1 0.000000476 -0.000001615 -0.000002291 33 1 0.000000044 -0.000001654 0.000001530 34 1 0.000000255 -0.000002849 0.000000994 35 1 0.000000008 0.000002210 -0.000002691 36 1 0.000000171 0.000001511 -0.000003199 37 1 0.000000413 0.000000707 -0.000004476 38 1 -0.000000435 0.000001618 0.000001934 39 1 -0.000000470 0.000002941 0.000000675 40 1 0.000000370 -0.000002176 -0.000000861 41 1 -0.000000484 0.000003353 0.000000566 42 1 0.000000069 -0.000003580 0.000003750 43 1 0.000000724 -0.000003817 -0.000002283 44 1 -0.000000878 0.000001091 0.000006635 45 1 0.000000499 -0.000002325 -0.000001903 46 1 -0.000000248 0.000002343 -0.000000602 47 1 0.000000226 -0.000000699 -0.000001336 48 1 -0.000000494 0.000003983 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000035 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -2.82D-11 DEPred=-7.01D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00238 0.00286 0.00320 0.00530 Eigenvalues --- 0.00709 0.00963 0.01410 0.01419 0.01472 Eigenvalues --- 0.01736 0.01750 0.01919 0.02001 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02402 Eigenvalues --- 0.02445 0.02616 0.02919 0.03757 0.04407 Eigenvalues --- 0.04816 0.04933 0.05322 0.05505 0.05618 Eigenvalues --- 0.05633 0.05808 0.05858 0.06428 0.07106 Eigenvalues --- 0.07929 0.08295 0.08368 0.09408 0.12679 Eigenvalues --- 0.14086 0.14975 0.15717 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16023 Eigenvalues --- 0.16033 0.16069 0.16143 0.16357 0.17064 Eigenvalues --- 0.17849 0.18859 0.19539 0.20028 0.21987 Eigenvalues --- 0.22439 0.22745 0.23050 0.23961 0.24007 Eigenvalues --- 0.24189 0.24338 0.24844 0.24964 0.24993 Eigenvalues --- 0.25098 0.25590 0.25775 0.26126 0.26313 Eigenvalues --- 0.27456 0.28049 0.28610 0.28849 0.30540 Eigenvalues --- 0.31302 0.31800 0.33155 0.34293 0.34431 Eigenvalues --- 0.34539 0.34663 0.34706 0.34845 0.35112 Eigenvalues --- 0.35372 0.35436 0.35461 0.35536 0.35617 Eigenvalues --- 0.35654 0.35662 0.35722 0.35924 0.36135 Eigenvalues --- 0.36228 0.40727 0.41123 0.41400 0.41496 Eigenvalues --- 0.42009 0.42601 0.43794 0.44241 0.45164 Eigenvalues --- 0.45655 0.46205 0.46342 0.46887 0.47102 Eigenvalues --- 0.47176 0.48122 0.48645 0.49460 0.50719 Eigenvalues --- 0.51196 0.53143 0.53708 0.54893 0.59345 Eigenvalues --- 0.62662 0.63409 1.25534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.99900815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28944 0.71056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 -0.00000 0.00000 -0.00000 0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 0.00000 -0.00000 2.50971 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 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1.97867 0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09023 -0.00000 -0.00000 0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 -0.00000 0.00000 2.07734 A47 2.20736 0.00000 -0.00000 0.00000 0.00000 2.20736 A48 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 0.00000 0.00000 -0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92917 0.00000 -0.00000 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0.00000 -3.08890 D43 1.10784 0.00000 0.00000 -0.00000 0.00000 1.10784 D44 -0.99234 0.00000 0.00000 -0.00000 0.00000 -0.99234 D45 -0.97832 0.00000 0.00000 -0.00000 0.00000 -0.97831 D46 -3.06476 -0.00000 0.00000 -0.00000 0.00000 -3.06476 D47 1.11824 -0.00000 0.00000 -0.00000 0.00000 1.11824 D48 -3.10265 0.00000 -0.00000 0.00000 -0.00000 -3.10265 D49 0.04331 0.00000 -0.00000 0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 -0.00000 0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 -0.00000 0.00000 -0.00000 -2.01389 D52 -0.99260 -0.00000 -0.00000 0.00000 -0.00000 -0.99260 D53 2.15335 -0.00000 -0.00000 0.00000 -0.00000 2.15335 D54 1.12847 0.00000 -0.00000 0.00000 -0.00000 1.12847 D55 -0.97684 0.00000 -0.00000 0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 -0.00000 0.00000 -0.00000 -3.06315 D57 -1.08209 0.00000 -0.00000 0.00000 -0.00000 -1.08209 D58 3.09580 0.00000 -0.00000 0.00000 -0.00000 3.09580 D59 1.00949 0.00000 -0.00000 0.00000 -0.00000 1.00949 D60 -3.12118 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D101 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13923 D102 0.00597 -0.00000 -0.00000 -0.00000 -0.00000 0.00596 D103 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D104 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D105 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13972 D106 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13968 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.481425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779750 2.571911 2 9 0 -3.577712 -1.139379 1.743043 3 9 0 -7.049499 -1.127882 -1.420573 4 8 0 -0.882476 0.274263 -1.279845 5 7 0 -2.122200 2.064591 0.712260 6 7 0 1.551519 -1.020711 0.240341 7 7 0 -1.799303 2.770921 -0.407626 8 7 0 -3.447525 3.818517 0.734533 9 7 0 8.667947 0.997592 -1.656679 10 6 0 -1.573668 -0.217524 -0.146146 11 6 0 -0.893198 -1.575574 0.259519 12 6 0 -1.443138 0.809667 1.014598 13 6 0 -3.058502 -0.466904 -0.481500 14 6 0 -0.817705 -2.546637 -0.933215 15 6 0 0.479842 -1.401614 0.870011 16 6 0 -3.987539 -0.910941 0.464907 17 6 0 -3.547700 -0.259335 -1.777333 18 6 0 2.666004 -0.992337 1.062347 19 6 0 -5.327031 -1.140650 0.184135 20 6 0 -4.884643 -0.475744 -2.111483 21 6 0 -3.105092 2.705769 1.373536 22 6 0 2.426250 -1.373277 2.361505 23 6 0 -5.752019 -0.912999 -1.119119 24 6 0 3.961063 -0.571656 0.497224 25 6 0 -2.625345 3.807706 -0.347580 26 6 0 5.140630 -0.577268 1.264796 27 6 0 4.032766 -0.150784 -0.843144 28 6 0 6.350600 -0.175329 0.717321 29 6 0 5.238001 0.253124 -1.402099 30 6 0 6.408465 0.244202 -0.624152 31 6 0 7.654374 0.659508 -1.193626 32 1 0 -1.532751 -2.017332 1.027974 33 1 0 -0.384684 1.023915 1.175166 34 1 0 -1.874320 0.421563 1.936262 35 1 0 -0.168714 -2.145021 -1.712412 36 1 0 -1.810742 -2.717942 -1.355533 37 1 0 -0.414582 -3.508323 -0.604848 38 1 0 -1.072684 1.231627 -1.347243 39 1 0 -2.850946 0.074020 -2.536566 40 1 0 -6.007273 -1.483050 0.954148 41 1 0 -5.250572 -0.311554 -3.118360 42 1 0 -3.526907 2.336718 2.297556 43 1 0 3.115757 -1.435872 3.190188 44 1 0 -2.626827 4.576634 -1.107666 45 1 0 5.120031 -0.900877 2.299526 46 1 0 3.128140 -0.144154 -1.438760 47 1 0 7.251966 -0.185222 1.320045 48 1 0 5.279302 0.576121 -2.436564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466495 0.000000 3 F 8.798821 4.697010 0.000000 4 O 4.665473 4.289583 6.325977 0.000000 5 N 5.154489 3.666941 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760572 3.148373 4.820581 7 N 6.013149 4.804016 6.617499 2.799043 1.362831 8 N 7.242614 5.061105 6.487339 4.816527 2.198463 9 N 9.384205 12.887238 15.862266 9.585186 11.098542 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397123 2.406585 3.868620 12 C 3.742030 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381259 4.152927 2.433468 2.951303 14 C 3.921294 4.093943 6.409808 2.842854 5.066825 15 C 1.766445 4.158689 7.874813 3.047352 4.337060 16 C 5.270069 1.361533 3.602457 3.753702 3.520577 17 C 6.310336 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282432 10.028671 4.436423 5.691596 19 C 6.573691 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043811 3.891667 6.169463 4.229973 1.347023 22 C 1.723888 6.040262 10.205594 5.188591 5.935263 23 C 7.538998 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190166 5.228138 6.633410 25 C 7.157676 5.454481 6.714498 4.048695 2.101158 26 C 4.723067 8.749524 12.494543 6.593793 7.748123 27 C 4.999944 8.098460 11.140231 4.952876 6.723896 28 C 6.100916 10.027606 13.602963 7.517193 8.763881 29 C 6.319805 9.462969 12.364877 6.121735 7.869211 30 C 6.794745 10.355754 13.551151 7.320428 8.824515 31 C 8.222122 11.748182 14.813850 8.545974 10.059228 32 H 2.777827 2.337517 6.100902 3.316668 4.136329 33 H 3.336382 3.898430 7.469126 2.614737 2.077559 34 H 3.494538 2.318495 6.360157 3.368797 2.063774 35 H 4.399913 4.957091 6.961677 2.559200 5.236027 36 H 4.789104 3.900668 5.475134 3.133798 5.219712 37 H 3.803862 4.596724 7.096057 3.870723 5.975626 38 H 5.272801 4.631059 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879216 40 H 6.968391 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604805 4.775309 5.486932 42 H 5.952685 3.520415 6.183574 4.903522 2.135514 43 H 2.455643 6.854536 11.166306 6.236315 6.769754 44 H 8.089634 6.457827 7.224918 4.645730 3.142791 45 H 4.451920 8.718790 12.727456 7.086815 7.985195 46 H 4.934441 7.488845 10.225086 4.035514 6.088638 47 H 6.797086 10.879856 14.592172 8.552175 9.659506 48 H 7.142884 9.942774 12.487401 6.276674 8.180029 6 7 8 9 10 6 N 0.000000 7 N 5.101406 0.000000 8 N 6.975155 2.262437 0.000000 9 N 7.636477 10.689628 12.667287 0.000000 10 C 3.249811 3.008337 4.536140 10.423478 0.000000 11 C 2.506966 4.489780 5.987189 10.085063 1.572228 12 C 3.594124 2.448692 3.626180 10.459688 1.555469 13 C 4.698941 3.474846 4.471567 11.875832 1.542525 14 C 3.052688 5.432882 7.086079 10.151972 2.572105 15 C 1.300024 4.923099 6.533937 8.898618 2.579059 16 C 5.544694 4.371018 4.767817 12.973239 2.584760 17 C 5.536491 3.757052 4.790447 12.280735 2.561117 18 C 1.385126 6.021785 7.786335 6.883040 4.476115 19 C 6.879825 5.300513 5.331868 14.276557 3.879301 20 C 6.874026 4.792003 5.348439 13.640024 3.858987 21 C 6.070816 2.209495 1.328079 12.276177 3.633226 22 C 2.321377 6.534352 8.006434 7.792663 4.860393 23 C 7.429764 5.449904 5.579781 14.555918 4.346145 24 C 2.464456 6.721116 8.614935 5.408936 5.583242 25 C 6.411353 1.326979 1.359067 11.711060 4.165223 26 C 3.758706 7.884797 9.662324 4.843259 6.870369 27 C 2.843818 6.537512 8.613894 4.844121 5.649988 28 C 4.896260 8.738811 10.580848 3.518766 7.971285 29 C 4.232070 7.540021 9.628893 3.519030 6.942461 30 C 5.092866 8.590614 10.571768 2.595952 8.009752 31 C 6.490319 9.718429 11.702534 1.164495 9.328621 32 H 3.335617 5.005933 6.148951 10.970477 2.149311 33 H 2.967031 2.749255 4.169526 9.485260 2.168114 34 H 4.085667 3.319476 3.931720 11.152597 2.198919 35 H 2.834875 5.341140 7.232007 9.379003 2.853477 36 H 4.090501 5.570123 7.054979 11.121996 2.787635 37 H 3.281480 6.433137 8.042093 10.193230 3.518983 38 H 3.805246 1.944294 4.082359 9.748355 1.947732 39 H 5.318961 3.593274 5.007720 11.589309 2.725903 40 H 7.606484 6.136588 5.891278 15.110661 4.740153 41 H 7.619200 5.362928 5.929018 14.056156 4.728903 42 H 6.426109 3.239005 2.155242 12.889674 4.038685 43 H 3.364639 7.402647 8.758739 7.761487 5.882703 44 H 7.113787 2.106051 2.154526 11.860981 5.001761 45 H 4.121758 8.287820 9.905801 5.643000 7.159182 46 H 2.464440 5.817267 7.979056 5.660435 4.876806 47 H 5.861647 9.677246 11.439049 3.502133 8.946652 48 H 4.859224 7.683774 9.834963 3.502681 7.269050 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090390 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831200 4.512467 17 C 3.595502 3.656066 1.400565 3.660213 4.953214 18 C 3.694944 4.487153 5.952269 4.305152 2.232443 19 C 4.455751 4.424706 2.458298 4.853792 5.853059 20 C 4.771049 4.823755 2.447797 4.713480 6.206790 21 C 4.946049 2.546788 3.675484 6.175840 5.475024 22 C 3.934209 4.642366 6.243932 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601886 7.088242 5.365010 3.598152 25 C 5.687583 3.498769 4.298587 6.632361 6.185607 26 C 6.197925 6.732918 8.383763 6.649167 4.749562 27 C 5.245094 5.861672 7.107517 5.410665 4.137964 28 C 7.392082 7.861358 9.489646 7.728646 5.999407 29 C 6.610349 7.126555 8.378419 6.688056 5.526366 30 C 7.576724 8.040704 9.494708 7.752537 6.331651 31 C 8.953670 9.362880 10.795445 9.062191 7.744723 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593013 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809424 3.776310 39 H 3.791046 3.890227 2.135176 3.684107 4.987626 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656370 5.730186 3.432541 5.424091 7.066327 42 H 5.137708 2.884434 3.975280 6.451730 5.662778 43 H 4.967902 5.528034 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100559 7.351486 7.021542 45 H 6.385591 6.903057 8.649326 6.958150 4.881148 46 H 4.593939 5.274971 6.268577 4.647278 3.731636 47 H 8.330756 8.757165 10.470466 8.704771 6.895201 48 H 7.070955 7.560176 8.627233 7.013213 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832089 4.349220 6.861368 4.598546 5.043232 22 C 6.704291 7.352477 1.374921 8.056576 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851922 1.474285 9.310772 9.222856 25 C 4.978085 4.408600 7.281942 5.662866 5.154001 26 C 9.169221 9.211010 2.517348 10.538366 10.579020 27 C 8.161748 7.638584 2.491415 9.467890 9.013016 28 C 10.367350 10.208168 3.789828 11.729587 11.589783 29 C 9.484268 8.808630 3.773571 10.773980 10.173613 30 C 10.516525 10.035367 4.287112 11.844535 11.413359 31 C 11.863860 11.254841 5.718553 13.177848 12.623716 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513164 3.658510 5.485825 5.770673 34 H 2.899335 4.129722 4.835016 4.175125 5.123616 35 H 4.565862 3.870087 4.130810 5.586939 5.018539 36 H 3.364179 3.039685 5.372625 4.150026 3.879146 37 H 4.544974 4.663376 4.312740 5.510038 5.607845 38 H 4.046092 2.921241 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978527 3.405836 1.083819 42 H 3.757402 4.831629 7.138662 4.449616 5.403056 43 H 7.626238 8.394174 2.219619 8.966838 9.645515 44 H 5.868389 4.968204 7.983511 6.453463 5.624225 45 H 9.290520 9.600100 2.749769 10.661777 10.942177 46 H 7.405727 6.685413 2.681141 8.666990 8.047807 47 H 11.295326 11.235303 4.663571 12.666266 12.615746 48 H 9.823656 8.890924 4.640233 11.059370 10.223398 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129818 8.900038 0.000000 24 C 7.838366 2.544364 9.852566 0.000000 25 C 2.099205 7.726599 5.714579 7.954451 0.000000 26 C 8.875927 3.033852 11.155517 1.407329 9.063008 27 C 8.001411 3.787501 9.818307 1.406721 7.761809 28 C 9.906637 4.420288 12.263362 2.432160 9.877559 29 C 9.128352 4.971503 11.055336 2.432748 8.693634 30 C 10.027853 5.233395 12.225444 2.812985 9.715183 31 C 11.249161 6.641118 13.498507 4.244442 10.784228 32 H 4.989924 4.226914 4.861253 5.705583 6.084158 33 H 3.204466 3.880113 6.150094 4.678779 3.884431 34 H 2.655005 4.679443 5.113996 6.091717 4.152822 35 H 6.455661 4.891444 5.748319 4.940954 6.582763 36 H 6.208043 5.794531 4.341356 6.430629 6.653092 37 H 7.054628 4.629038 5.957215 5.383758 7.647087 38 H 3.702217 5.725634 5.152439 5.656192 3.169584 39 H 4.720127 7.344015 3.376327 7.484935 4.333933 40 H 5.113193 8.550848 2.165306 10.020337 6.412802 41 H 5.821036 9.491563 2.147126 9.899208 5.615812 42 H 1.080712 7.014858 5.213967 8.232225 3.158063 43 H 7.691058 1.079840 9.873245 2.951858 8.542316 44 H 3.144079 8.542258 6.316884 8.513569 1.081195 45 H 9.028732 2.735592 11.396875 2.167922 9.442922 46 H 7.408391 4.055293 8.919110 2.150477 7.064734 47 H 10.753108 5.077761 13.250766 3.414148 10.783586 48 H 9.452530 5.912827 11.209067 3.415005 8.791498 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101649 7.543429 8.420628 33 H 5.753339 4.996735 6.856520 6.233057 7.070528 34 H 7.117447 6.553347 8.336151 7.858635 8.671315 35 H 6.285757 4.731283 7.230819 5.922834 7.081806 36 H 7.731117 6.403079 8.795971 7.649456 8.767245 37 H 6.553398 5.577523 7.656675 6.836358 7.786899 38 H 6.978547 5.313267 7.832439 6.386332 7.580598 39 H 8.873545 7.092510 9.763114 8.170077 9.456373 40 H 11.188953 10.286281 12.429129 11.619913 12.634278 41 H 11.280945 9.559436 12.219582 10.643053 11.935790 42 H 9.202397 8.555719 10.313713 9.739221 10.565350 43 H 2.923089 4.331297 4.262424 5.333454 5.311664 44 H 9.618974 8.171208 10.320171 8.979696 10.031962 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388708 3.254060 0.000000 34 H 10.032389 2.624855 1.777951 0.000000 35 H 8.326778 3.063759 4.292657 4.775905 0.000000 36 H 10.050960 2.499848 4.737042 4.549335 1.775347 37 H 9.100853 2.477794 4.869345 4.902253 1.773624 38 H 8.747141 4.050809 2.622792 3.475662 3.514579 39 H 10.606980 4.337895 4.556501 4.591380 3.577393 40 H 13.994430 4.506911 6.160132 4.655470 6.452714 41 H 13.083776 5.824427 6.625308 6.122560 5.582434 42 H 11.833108 4.954417 3.585635 2.555268 6.887909 43 H 6.648872 5.159641 4.729054 5.470216 5.943579 44 H 11.002471 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864607 5.938931 7.127536 6.753841 46 H 4.603559 5.596202 4.531769 6.060975 3.866213 47 H 2.682171 8.978485 7.733138 9.167170 8.252460 48 H 2.681942 8.070507 6.732447 8.385690 6.132690 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842662 0.000000 39 H 3.204982 4.743478 2.432439 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553096 6.318534 4.793016 2.499071 4.304686 42 H 6.468375 7.230147 4.530893 5.380099 4.748431 43 H 6.824784 5.582172 6.726580 8.406963 9.393177 44 H 7.344267 8.397224 3.696191 4.729220 7.238664 45 H 8.043432 6.772452 7.496415 9.374150 11.223451 46 H 5.569907 4.956200 4.421321 6.082947 9.538051 47 H 9.782947 8.574624 8.855602 10.817092 13.327627 48 H 7.892287 7.242802 6.477966 8.146351 11.963439 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538374 7.691178 0.000000 44 H 5.900959 4.174074 9.359436 0.000000 45 H 11.715383 9.233178 2.257568 10.080967 0.000000 46 H 8.547040 8.025238 4.805814 7.450847 4.302911 47 H 13.267586 11.113047 4.708481 11.232079 2.452895 48 H 10.589195 10.151892 6.355264 8.959741 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275476048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2798 2549. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3315 2886. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000675 -0.000003326 -0.000002371 2 9 0.000000454 -0.000002858 -0.000000817 3 9 -0.000000070 0.000000829 -0.000000195 4 8 -0.000000270 0.000001573 0.000000656 5 7 -0.000000112 -0.000001307 0.000003143 6 7 0.000000185 -0.000000078 -0.000001498 7 7 -0.000000524 0.000000264 0.000004199 8 7 -0.000000446 -0.000001448 0.000005705 9 7 -0.000000446 0.000003461 0.000000009 10 6 -0.000000005 -0.000000034 0.000000073 11 6 0.000000313 -0.000000547 -0.000001813 12 6 0.000000015 -0.000001561 0.000001431 13 6 0.000000012 0.000000163 0.000000031 14 6 0.000000199 0.000001115 -0.000003108 15 6 0.000000307 -0.000001088 -0.000001802 16 6 0.000000221 -0.000001225 -0.000000377 17 6 -0.000000281 0.000001827 0.000000351 18 6 0.000000323 -0.000001065 -0.000001648 19 6 0.000000167 -0.000001052 -0.000000528 20 6 -0.000000287 0.000002064 0.000000313 21 6 -0.000000201 -0.000002313 0.000004233 22 6 0.000000596 -0.000002763 -0.000002119 23 6 -0.000000076 0.000000607 -0.000000136 24 6 0.000000150 -0.000000093 -0.000001296 25 6 -0.000000655 0.000000026 0.000005633 26 6 0.000000263 -0.000000943 -0.000001514 27 6 -0.000000130 0.000001693 -0.000000709 28 6 0.000000142 -0.000000028 -0.000001181 29 6 -0.000000304 0.000002634 -0.000000421 30 6 -0.000000167 0.000001744 -0.000000588 31 6 -0.000000256 0.000002721 -0.000000293 32 1 0.000000453 -0.000001613 -0.000002294 33 1 0.000000034 -0.000001654 0.000001538 34 1 0.000000249 -0.000002873 0.000001003 35 1 0.000000022 0.000002231 -0.000002702 36 1 0.000000156 0.000001513 -0.000003196 37 1 0.000000410 0.000000716 -0.000004469 38 1 -0.000000423 0.000001609 0.000001941 39 1 -0.000000449 0.000002932 0.000000695 40 1 0.000000367 -0.000002177 -0.000000844 41 1 -0.000000478 0.000003347 0.000000591 42 1 0.000000014 -0.000003608 0.000003854 43 1 0.000000734 -0.000003801 -0.000002299 44 1 -0.000000875 0.000001059 0.000006657 45 1 0.000000493 -0.000002335 -0.000001922 46 1 -0.000000238 0.000002362 -0.000000593 47 1 0.000000237 -0.000000708 -0.000001337 48 1 -0.000000499 0.000004006 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006657 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 9.09D-12 DEPred=-9.48D-12 R=-9.59D-01 Trust test=-9.59D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00237 0.00275 0.00321 0.00529 Eigenvalues --- 0.00708 0.00963 0.01409 0.01425 0.01476 Eigenvalues --- 0.01736 0.01756 0.01916 0.02001 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02403 Eigenvalues --- 0.02445 0.02620 0.02925 0.03759 0.04356 Eigenvalues --- 0.04811 0.04907 0.05317 0.05504 0.05600 Eigenvalues --- 0.05620 0.05796 0.05872 0.06433 0.07111 Eigenvalues --- 0.07951 0.08308 0.08364 0.09407 0.12645 Eigenvalues --- 0.14088 0.14935 0.15645 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16022 Eigenvalues --- 0.16034 0.16066 0.16142 0.16358 0.17063 Eigenvalues --- 0.17854 0.18870 0.19505 0.20048 0.21982 Eigenvalues --- 0.22435 0.22750 0.22989 0.23934 0.23996 Eigenvalues --- 0.24206 0.24337 0.24847 0.24949 0.24993 Eigenvalues --- 0.25095 0.25591 0.25775 0.26127 0.26311 Eigenvalues --- 0.27439 0.28078 0.28580 0.28855 0.30428 Eigenvalues --- 0.31210 0.31808 0.33439 0.34285 0.34433 Eigenvalues --- 0.34539 0.34682 0.34703 0.34839 0.35112 Eigenvalues --- 0.35348 0.35435 0.35460 0.35537 0.35618 Eigenvalues --- 0.35659 0.35666 0.35725 0.35931 0.36129 Eigenvalues --- 0.36323 0.40718 0.41136 0.41411 0.41455 Eigenvalues --- 0.42019 0.42596 0.43772 0.44294 0.45195 Eigenvalues --- 0.45641 0.46193 0.46325 0.46920 0.47107 Eigenvalues --- 0.47170 0.48114 0.48665 0.49503 0.50480 Eigenvalues --- 0.51192 0.53045 0.53692 0.54923 0.59374 Eigenvalues --- 0.62824 0.63357 1.25482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.59756639D-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: 0.52494 0.47506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 -0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 -0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 0.00000 -0.00000 0.00000 1.87309 A24 1.89725 0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 -0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 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3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 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 0.000012 0.000004 NO Predicted change in Energy=-2.861775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779731 2.571918 2 9 0 -3.577714 -1.139380 1.743041 3 9 0 -7.049493 -1.127892 -1.420583 4 8 0 -0.882475 0.274270 -1.279839 5 7 0 -2.122209 2.064593 0.712263 6 7 0 1.551521 -1.020707 0.240343 7 7 0 -1.799310 2.770926 -0.407620 8 7 0 -3.447545 3.818511 0.734530 9 7 0 8.667954 0.997569 -1.656688 10 6 0 -1.573668 -0.217520 -0.146142 11 6 0 -0.893196 -1.575568 0.259524 12 6 0 -1.443144 0.809671 1.014602 13 6 0 -3.058500 -0.466903 -0.481500 14 6 0 -0.817701 -2.546632 -0.933209 15 6 0 0.479844 -1.401605 0.870015 16 6 0 -3.987538 -0.910942 0.464905 17 6 0 -3.547696 -0.259334 -1.777334 18 6 0 2.666006 -0.992331 1.062349 19 6 0 -5.327029 -1.140655 0.184129 20 6 0 -4.884637 -0.475748 -2.111487 21 6 0 -3.105109 2.705764 1.373535 22 6 0 2.426252 -1.373261 2.361509 23 6 0 -5.752014 -0.913005 -1.119126 24 6 0 3.961067 -0.571656 0.497224 25 6 0 -2.625360 3.807706 -0.347578 26 6 0 5.140637 -0.577285 1.264789 27 6 0 4.032767 -0.150772 -0.843142 28 6 0 6.350608 -0.175352 0.717312 29 6 0 5.238003 0.253131 -1.402098 30 6 0 6.408470 0.244191 -0.624157 31 6 0 7.654380 0.659491 -1.193633 32 1 0 -1.532749 -2.017326 1.027979 33 1 0 -0.384690 1.023923 1.175171 34 1 0 -1.874326 0.421566 1.936265 35 1 0 -0.168711 -2.145015 -1.712407 36 1 0 -1.810738 -2.717939 -1.355527 37 1 0 -0.414576 -3.508317 -0.604842 38 1 0 -1.072685 1.231634 -1.347238 39 1 0 -2.850941 0.074023 -2.536566 40 1 0 -6.007272 -1.483058 0.954140 41 1 0 -5.250564 -0.311558 -3.118366 42 1 0 -3.526926 2.336711 2.297552 43 1 0 3.115758 -1.435851 3.190193 44 1 0 -2.626842 4.576634 -1.107663 45 1 0 5.120040 -0.900906 2.299516 46 1 0 3.128138 -0.144130 -1.438753 47 1 0 7.251977 -0.185259 1.320031 48 1 0 5.279301 0.576136 -2.436560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665469 4.289583 6.325977 0.000000 5 N 5.154483 3.666939 6.246529 2.951384 0.000000 6 N 2.575301 5.346142 8.760571 3.148373 4.820589 7 N 6.013142 4.804015 6.617500 2.799044 1.362831 8 N 7.242609 5.061099 6.487330 4.816525 2.198463 9 N 9.384204 12.887245 15.862265 9.585190 11.098563 10 C 3.910772 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742025 2.980908 6.412132 2.421872 1.458550 13 C 5.065587 2.381258 4.152927 2.433468 2.951302 14 C 3.921297 4.093940 6.409804 2.842857 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520575 17 C 6.310335 3.628832 3.625500 2.763266 3.691984 18 C 2.552554 6.282436 10.028671 4.436421 5.691603 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043807 3.891661 6.169456 4.229971 1.347023 22 C 1.723888 6.040265 10.205595 5.188588 5.935263 23 C 7.538999 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662087 11.190166 5.228139 6.633423 25 C 7.157671 5.454477 6.714494 4.048694 2.101158 26 C 4.723067 8.749532 12.494545 6.593796 7.748144 27 C 4.999944 8.098463 11.140228 4.952874 6.723902 28 C 6.100915 10.027614 13.602964 7.517198 8.763904 29 C 6.319805 9.462972 12.364874 6.121735 7.869221 30 C 6.794745 10.355760 13.551151 7.320431 8.824533 31 C 8.222122 11.748188 14.813849 8.545977 10.059248 32 H 2.777828 2.337517 6.100903 3.316668 4.136327 33 H 3.336376 3.898430 7.469126 2.614736 2.077559 34 H 3.494533 2.318495 6.360158 3.368797 2.063774 35 H 4.399915 4.957088 6.961671 2.559202 5.236028 36 H 4.789106 3.900664 5.475129 3.133802 5.219711 37 H 3.803867 4.596722 7.096053 3.870725 5.975626 38 H 5.272795 4.631058 6.426117 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343997 3.879215 40 H 6.968394 2.577447 2.617571 5.860239 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486931 42 H 5.952682 3.520407 6.183565 4.903520 2.135514 43 H 2.455643 6.854539 11.166308 6.236310 6.769753 44 H 8.089628 6.457824 7.224914 4.645729 3.142791 45 H 4.451919 8.718799 12.727458 7.086819 7.985220 46 H 4.934441 7.488844 10.225082 4.035508 6.088635 47 H 6.797085 10.879866 14.592175 8.552181 9.659533 48 H 7.142884 9.942775 12.487397 6.276672 8.180034 6 7 8 9 10 6 N 0.000000 7 N 5.101412 0.000000 8 N 6.975164 2.262437 0.000000 9 N 7.636477 10.689648 12.667318 0.000000 10 C 3.249813 3.008337 4.536137 10.423484 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594131 2.448692 3.626180 10.459703 1.555469 13 C 4.698942 3.474846 4.471561 11.875836 1.542525 14 C 3.052685 5.432883 7.086076 10.151966 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544696 4.371018 4.767810 12.973244 2.584759 17 C 5.536490 3.757053 4.790440 12.280735 2.561117 18 C 1.385126 6.021790 7.786345 6.883040 4.476116 19 C 6.879825 5.300513 5.331860 14.276560 3.879301 20 C 6.874025 4.792004 5.348430 13.640023 3.858987 21 C 6.070825 2.209495 1.328079 12.276204 3.633224 22 C 2.321378 6.534351 8.006438 7.792663 4.860392 23 C 7.429763 5.449905 5.579773 14.555918 4.346145 24 C 2.464456 6.721126 8.614953 5.408936 5.583245 25 C 6.411361 1.326979 1.359067 11.711087 4.165221 26 C 3.758705 7.884817 9.662353 4.843259 6.870375 27 C 2.843819 6.537517 8.613903 4.844121 5.649989 28 C 4.896260 8.738832 10.580881 3.518766 7.971291 29 C 4.232071 7.540030 9.628908 3.519030 6.942463 30 C 5.092866 8.590631 10.571794 2.595952 8.009757 31 C 6.490319 9.718449 11.702563 1.164495 9.328626 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967041 2.749254 4.169528 9.485278 2.168114 34 H 4.085674 3.319475 3.931720 11.152612 2.198919 35 H 2.834872 5.341143 7.232006 9.378997 2.853477 36 H 4.090499 5.570125 7.054974 11.121990 2.787635 37 H 3.281475 6.433139 8.042090 10.193220 3.518984 38 H 3.805248 1.944295 4.082358 9.748364 1.947732 39 H 5.318959 3.593275 5.007714 11.589308 2.725903 40 H 7.606485 6.136588 5.891270 15.110664 4.740153 41 H 7.619198 5.362929 5.929010 14.056154 4.728902 42 H 6.426118 3.239005 2.155242 12.889702 4.038682 43 H 3.364639 7.402643 8.758741 7.761486 5.882702 44 H 7.113794 2.106051 2.154526 11.861010 5.001760 45 H 4.121756 8.287843 9.905836 5.643000 7.159189 46 H 2.464442 5.817262 7.979053 5.660436 4.876803 47 H 5.861646 9.677273 11.439089 3.502133 8.946659 48 H 4.859225 7.683778 9.834972 3.502681 7.269051 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487160 5.952270 4.305150 2.232443 19 C 4.455750 4.424706 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675478 6.175837 5.475025 22 C 3.934209 4.642367 6.243932 4.770241 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601895 7.088243 5.365006 3.598152 25 C 5.687583 3.498768 4.298584 6.632360 6.185608 26 C 6.197924 6.732934 8.383768 6.649159 4.749562 27 C 5.245095 5.861677 7.107517 5.410664 4.137964 28 C 7.392081 7.861375 9.489651 7.728638 5.999407 29 C 6.610349 7.126562 8.378419 6.688054 5.526366 30 C 7.576724 8.040718 9.494711 7.752532 6.331651 31 C 8.953670 9.362895 10.795448 9.062185 7.744723 32 H 1.093024 2.828448 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217930 3.561190 1.090703 2.764450 36 H 2.180662 4.265756 2.718087 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488173 41 H 5.656370 5.730186 3.432540 5.424088 7.066326 42 H 5.137705 2.884434 3.975274 6.451725 5.662780 43 H 4.967902 5.528033 7.248563 5.805892 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021542 45 H 6.385589 6.903076 8.649331 6.958139 4.881147 46 H 4.593940 5.274969 6.268573 4.647282 3.731637 47 H 8.330754 8.757185 10.470472 8.704761 6.895201 48 H 7.070956 7.560180 8.627232 7.013214 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871038 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832082 4.349214 6.861378 4.598539 5.043225 22 C 6.704293 7.352476 1.374921 8.056578 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851921 1.474285 9.310774 9.222855 25 C 4.978082 4.408596 7.281950 5.662862 5.153997 26 C 9.169227 9.211011 2.517348 10.538370 10.579020 27 C 8.161748 7.638581 2.491415 9.467889 9.013013 28 C 10.367356 10.208170 3.789828 11.729591 11.589783 29 C 9.484270 8.808627 3.773571 10.773980 10.173610 30 C 10.516529 10.035367 4.287112 11.844538 11.413358 31 C 11.863864 11.254841 5.718553 13.177850 12.623715 32 H 2.750842 3.875607 4.322191 3.984620 4.844365 33 H 4.150746 4.513163 3.658518 5.485825 5.770672 34 H 2.899336 4.129723 4.835023 4.175126 5.123617 35 H 4.565859 3.870084 4.130807 5.586934 5.018534 36 H 3.364175 3.039684 5.372623 4.150020 3.879144 37 H 4.544972 4.663375 4.312736 5.510035 5.607843 38 H 4.046092 2.921240 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757394 4.831622 7.138673 4.449607 5.403048 43 H 7.626240 8.394173 2.219619 8.966840 9.645514 44 H 5.868386 4.968201 7.983518 6.453459 5.624221 45 H 9.290526 9.600102 2.749768 10.661782 10.942179 46 H 7.405725 6.685407 2.681141 8.666987 8.047802 47 H 11.295333 11.235305 4.663571 12.666272 12.615748 48 H 9.823656 8.890921 4.640233 11.059368 10.223394 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129811 8.900039 0.000000 24 C 7.838382 2.544364 9.852566 0.000000 25 C 2.099205 7.726600 5.714575 7.954465 0.000000 26 C 8.875954 3.033852 11.155519 1.407329 9.063033 27 C 8.001420 3.787500 9.818305 1.406721 7.761816 28 C 9.906666 4.420288 12.263364 2.432160 9.877587 29 C 9.128366 4.971502 11.055334 2.432748 8.693646 30 C 10.027876 5.233395 12.225444 2.812985 9.715205 31 C 11.249186 6.641118 13.498508 4.244442 10.784253 32 H 4.989920 4.226914 4.861254 5.705582 6.084156 33 H 3.204468 3.880114 6.150094 4.678791 3.884432 34 H 2.655005 4.679445 5.113997 6.091727 4.152822 35 H 6.455659 4.891444 5.748314 4.940950 6.582763 36 H 6.208038 5.794531 4.341352 6.430625 6.653090 37 H 7.054625 4.629039 5.957212 5.383751 7.647086 38 H 3.702216 5.725630 5.152439 5.656196 3.169584 39 H 4.720122 7.344013 3.376327 7.484933 4.333929 40 H 5.113186 8.550851 2.165306 10.020339 6.412798 41 H 5.821029 9.491561 2.147126 9.899206 5.615808 42 H 1.080712 7.014863 5.213958 8.232242 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542315 44 H 3.144079 8.542258 6.316880 8.513583 1.081195 45 H 9.028764 2.735591 11.396878 2.167922 9.442952 46 H 7.408389 4.055293 8.919105 2.150477 7.064730 47 H 10.753144 5.077760 13.250769 3.414148 10.783620 48 H 9.452538 5.912826 11.209063 3.415005 8.791505 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753359 4.996741 6.856540 6.233066 7.070544 34 H 7.117463 6.553352 8.336168 7.858642 8.671328 35 H 6.285749 4.731283 7.230811 5.922833 7.081801 36 H 7.731110 6.403079 8.795963 7.649455 8.767240 37 H 6.553385 5.577522 7.656661 6.836355 7.786890 38 H 6.978556 5.313267 7.832449 6.386334 7.580605 39 H 8.873546 7.092507 9.763115 8.170074 9.456371 40 H 11.188958 10.286281 12.429134 11.619914 12.634281 41 H 11.280944 9.559431 12.219581 10.643048 11.935787 42 H 9.202425 8.555728 10.313743 9.739235 10.565374 43 H 2.923089 4.331296 4.262423 5.333453 5.311663 44 H 9.618999 8.171214 10.320200 8.979708 10.031984 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388725 3.254059 0.000000 34 H 10.032403 2.624853 1.777951 0.000000 35 H 8.326772 3.063759 4.292660 4.775906 0.000000 36 H 10.050955 2.499848 4.737043 4.549333 1.775347 37 H 9.100843 2.477795 4.869347 4.902252 1.773623 38 H 8.747149 4.050809 2.622790 3.475662 3.514581 39 H 10.606979 4.337897 4.556500 4.591381 3.577391 40 H 13.994434 4.506912 6.160132 4.655471 6.452709 41 H 13.083773 5.824428 6.625307 6.122561 5.582429 42 H 11.833134 4.954412 3.585638 2.555268 6.887906 43 H 6.648871 5.159641 4.729053 5.470217 5.943580 44 H 11.002497 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938954 7.127555 6.753830 46 H 4.603559 5.596203 4.531767 6.060974 3.866218 47 H 2.682171 8.978483 7.733162 9.167190 8.252450 48 H 2.681942 8.070508 6.732453 8.385695 6.132691 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842664 0.000000 39 H 3.204984 4.743478 2.432439 0.000000 40 H 4.946756 6.149011 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793016 2.499071 4.304686 42 H 6.468367 7.230142 4.530892 5.380094 4.748421 43 H 6.824785 5.582174 6.726575 8.406960 9.393180 44 H 7.344267 8.397224 3.696190 4.729217 7.238660 45 H 8.043422 6.772434 7.496425 9.374151 11.223458 46 H 5.569911 4.956207 4.421314 6.082941 9.538049 47 H 9.782938 8.574607 8.855615 10.817094 13.327634 48 H 7.892288 7.242802 6.477966 8.146346 11.963439 41 42 43 44 45 41 H 0.000000 42 H 6.270280 0.000000 43 H 10.538372 7.691182 0.000000 44 H 5.900954 4.174074 9.359434 0.000000 45 H 11.715383 9.233212 2.257569 10.080997 0.000000 46 H 8.547033 8.025237 4.805813 7.450841 4.302911 47 H 13.267586 11.113084 4.708481 11.232114 2.452895 48 H 10.589189 10.151901 6.355263 8.959747 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690339 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275037487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000673 -0.000003323 -0.000002350 2 9 0.000000423 -0.000002869 -0.000000801 3 9 -0.000000110 0.000000820 -0.000000209 4 8 -0.000000247 0.000001513 0.000000613 5 7 -0.000000207 -0.000001305 0.000003266 6 7 0.000000158 -0.000000131 -0.000001433 7 7 -0.000000522 0.000000256 0.000004058 8 7 -0.000000423 -0.000001505 0.000005741 9 7 -0.000000496 0.000003448 0.000000036 10 6 0.000000004 -0.000000084 0.000000135 11 6 0.000000212 -0.000000422 -0.000001809 12 6 0.000000065 -0.000001578 0.000001462 13 6 -0.000000064 0.000000172 -0.000000016 14 6 0.000000223 0.000001080 -0.000003138 15 6 0.000000407 -0.000001120 -0.000001892 16 6 0.000000213 -0.000001241 -0.000000398 17 6 -0.000000277 0.000001811 0.000000368 18 6 0.000000320 -0.000001000 -0.000001633 19 6 0.000000184 -0.000001054 -0.000000492 20 6 -0.000000296 0.000002065 0.000000299 21 6 -0.000000160 -0.000002312 0.000004243 22 6 0.000000584 -0.000002831 -0.000002127 23 6 -0.000000028 0.000000637 -0.000000131 24 6 0.000000159 -0.000000103 -0.000001288 25 6 -0.000000641 0.000000105 0.000005652 26 6 0.000000257 -0.000000934 -0.000001505 27 6 -0.000000147 0.000001695 -0.000000754 28 6 0.000000097 -0.000000086 -0.000001026 29 6 -0.000000385 0.000002607 -0.000000460 30 6 -0.000000214 0.000001749 -0.000000608 31 6 -0.000000086 0.000002778 -0.000000383 32 1 0.000000461 -0.000001607 -0.000002308 33 1 0.000000026 -0.000001621 0.000001562 34 1 0.000000245 -0.000002870 0.000000986 35 1 0.000000024 0.000002239 -0.000002700 36 1 0.000000168 0.000001516 -0.000003181 37 1 0.000000406 0.000000730 -0.000004470 38 1 -0.000000414 0.000001623 0.000001941 39 1 -0.000000440 0.000002927 0.000000703 40 1 0.000000368 -0.000002177 -0.000000840 41 1 -0.000000492 0.000003348 0.000000584 42 1 0.000000020 -0.000003596 0.000003821 43 1 0.000000730 -0.000003797 -0.000002304 44 1 -0.000000873 0.000001059 0.000006643 45 1 0.000000530 -0.000002293 -0.000001935 46 1 -0.000000208 0.000002357 -0.000000580 47 1 0.000000261 -0.000000683 -0.000001325 48 1 -0.000000489 0.000004009 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001813 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 0.000000023 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 4.32D-11 DEPred=-2.86D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00240 0.00303 0.00340 0.00535 Eigenvalues --- 0.00707 0.00963 0.01409 0.01418 0.01473 Eigenvalues --- 0.01734 0.01752 0.01915 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02267 0.02404 Eigenvalues --- 0.02445 0.02628 0.02923 0.03757 0.04430 Eigenvalues --- 0.04802 0.04922 0.05323 0.05505 0.05616 Eigenvalues --- 0.05620 0.05809 0.05874 0.06443 0.07121 Eigenvalues --- 0.07914 0.08318 0.08365 0.09406 0.12682 Eigenvalues --- 0.14097 0.14991 0.15702 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16024 Eigenvalues --- 0.16035 0.16069 0.16140 0.16385 0.17062 Eigenvalues --- 0.17848 0.18894 0.19533 0.20058 0.21984 Eigenvalues --- 0.22437 0.22754 0.23057 0.23971 0.24015 Eigenvalues --- 0.24219 0.24345 0.24852 0.24966 0.24995 Eigenvalues --- 0.25096 0.25588 0.25770 0.26135 0.26325 Eigenvalues --- 0.27501 0.28093 0.28642 0.28878 0.30540 Eigenvalues --- 0.31269 0.31792 0.33083 0.34303 0.34432 Eigenvalues --- 0.34539 0.34664 0.34706 0.34841 0.35115 Eigenvalues --- 0.35351 0.35435 0.35463 0.35536 0.35622 Eigenvalues --- 0.35661 0.35667 0.35720 0.35935 0.36133 Eigenvalues --- 0.36217 0.40752 0.41184 0.41398 0.41472 Eigenvalues --- 0.42024 0.42605 0.43796 0.44245 0.45194 Eigenvalues --- 0.45664 0.46207 0.46331 0.46906 0.47108 Eigenvalues --- 0.47177 0.48111 0.48689 0.49455 0.50640 Eigenvalues --- 0.51205 0.53106 0.53710 0.54934 0.59369 Eigenvalues --- 0.62485 0.63442 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.89869183D-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: 0.57863 0.42137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.737217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779746 2.571913 2 9 0 -3.577713 -1.139378 1.743043 3 9 0 -7.049497 -1.127885 -1.420575 4 8 0 -0.882476 0.274263 -1.279843 5 7 0 -2.122202 2.064592 0.712259 6 7 0 1.551519 -1.020710 0.240342 7 7 0 -1.799303 2.770922 -0.407626 8 7 0 -3.447529 3.818516 0.734529 9 7 0 8.667948 0.997588 -1.656681 10 6 0 -1.573668 -0.217524 -0.146145 11 6 0 -0.893198 -1.575572 0.259522 12 6 0 -1.443139 0.809668 1.014598 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817704 -2.546637 -0.933212 15 6 0 0.479843 -1.401612 0.870013 16 6 0 -3.987539 -0.910941 0.464907 17 6 0 -3.547699 -0.259336 -1.777333 18 6 0 2.666004 -0.992336 1.062348 19 6 0 -5.327031 -1.140651 0.184134 20 6 0 -4.884641 -0.475746 -2.111484 21 6 0 -3.105096 2.705768 1.373533 22 6 0 2.426250 -1.373274 2.361506 23 6 0 -5.752018 -0.913001 -1.119121 24 6 0 3.961064 -0.571656 0.497225 25 6 0 -2.625347 3.807706 -0.347582 26 6 0 5.140633 -0.577278 1.264792 27 6 0 4.032765 -0.150774 -0.843141 28 6 0 6.350603 -0.175340 0.717317 29 6 0 5.237999 0.253134 -1.402096 30 6 0 6.408466 0.244201 -0.624153 31 6 0 7.654375 0.659505 -1.193628 32 1 0 -1.532751 -2.017330 1.027976 33 1 0 -0.384685 1.023917 1.175166 34 1 0 -1.874322 0.421565 1.936262 35 1 0 -0.168713 -2.145021 -1.712409 36 1 0 -1.810741 -2.717942 -1.355530 37 1 0 -0.414581 -3.508322 -0.604844 38 1 0 -1.072684 1.231628 -1.347243 39 1 0 -2.850944 0.074019 -2.536566 40 1 0 -6.007273 -1.483051 0.954146 41 1 0 -5.250569 -0.311557 -3.118362 42 1 0 -3.526912 2.336718 2.297552 43 1 0 3.115757 -1.435867 3.190190 44 1 0 -2.626829 4.576633 -1.107668 45 1 0 5.120036 -0.900897 2.299520 46 1 0 3.128137 -0.144137 -1.438754 47 1 0 7.251971 -0.185242 1.320038 48 1 0 5.279299 0.576137 -2.436559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154489 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760572 3.148372 4.820582 7 N 6.013148 4.804016 6.617500 2.799043 1.362831 8 N 7.242614 5.061103 6.487336 4.816526 2.198463 9 N 9.384205 12.887240 15.862265 9.585186 11.098545 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742030 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381259 4.152928 2.433468 2.951303 14 C 3.921294 4.093942 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282433 10.028671 4.436422 5.691598 19 C 6.573692 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043812 3.891665 6.169461 4.229972 1.347023 22 C 1.723888 6.040263 10.205594 5.188591 5.935264 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190166 5.228138 6.633413 25 C 7.157676 5.454480 6.714497 4.048695 2.101158 26 C 4.723067 8.749527 12.494544 6.593795 7.748131 27 C 4.999944 8.098460 11.140229 4.952873 6.723892 28 C 6.100916 10.027609 13.602963 7.517195 8.763889 29 C 6.319805 9.462968 12.364875 6.121732 7.869208 30 C 6.794745 10.355755 13.551150 7.320428 8.824518 31 C 8.222122 11.748183 14.813849 8.545974 10.059231 32 H 2.777827 2.337517 6.100902 3.316668 4.136329 33 H 3.336382 3.898430 7.469126 2.614737 2.077559 34 H 3.494538 2.318495 6.360157 3.368797 2.063774 35 H 4.399913 4.957090 6.961675 2.559201 5.236027 36 H 4.789104 3.900667 5.475133 3.133799 5.219712 37 H 3.803862 4.596724 7.096056 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879216 40 H 6.968392 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952686 3.520413 6.183571 4.903521 2.135514 43 H 2.455643 6.854537 11.166307 6.236314 6.769754 44 H 8.089634 6.457826 7.224917 4.645729 3.142791 45 H 4.451920 8.718794 12.727457 7.086818 7.985207 46 H 4.934441 7.488842 10.225083 4.035508 6.088628 47 H 6.797086 10.879860 14.592173 8.552178 9.659516 48 H 7.142884 9.942772 12.487399 6.276670 8.180022 6 7 8 9 10 6 N 0.000000 7 N 5.101406 0.000000 8 N 6.975156 2.262436 0.000000 9 N 7.636477 10.689630 12.667292 0.000000 10 C 3.249811 3.008337 4.536139 10.423479 0.000000 11 C 2.506966 4.489780 5.987189 10.085063 1.572228 12 C 3.594125 2.448692 3.626180 10.459690 1.555469 13 C 4.698941 3.474846 4.471565 11.875832 1.542525 14 C 3.052687 5.432882 7.086078 10.151972 2.572105 15 C 1.300024 4.923099 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767816 12.973240 2.584760 17 C 5.536490 3.757053 4.790444 12.280734 2.561117 18 C 1.385126 6.021786 7.786337 6.883040 4.476115 19 C 6.879825 5.300513 5.331866 14.276557 3.879301 20 C 6.874026 4.792004 5.348436 13.640023 3.858987 21 C 6.070817 2.209495 1.328079 12.276181 3.633226 22 C 2.321377 6.534352 8.006436 7.792663 4.860393 23 C 7.429764 5.449905 5.579779 14.555917 4.346145 24 C 2.464456 6.721117 8.614939 5.408936 5.583242 25 C 6.411354 1.326979 1.359067 11.711064 4.165222 26 C 3.758705 7.884804 9.662335 4.843260 6.870371 27 C 2.843819 6.537507 8.613890 4.844121 5.649986 28 C 4.896260 8.738817 10.580859 3.518766 7.971287 29 C 4.232070 7.540017 9.628890 3.519030 6.942460 30 C 5.092866 8.590616 10.571773 2.595952 8.009753 31 C 6.490319 9.718432 11.702539 1.164495 9.328621 32 H 3.335617 5.005933 6.148950 10.970477 2.149311 33 H 2.967033 2.749255 4.169527 9.485263 2.168114 34 H 4.085668 3.319475 3.931720 11.152600 2.198919 35 H 2.834875 5.341141 7.232006 9.379002 2.853477 36 H 4.090501 5.570124 7.054977 11.121995 2.787635 37 H 3.281479 6.433138 8.042093 10.193229 3.518983 38 H 3.805245 1.944295 4.082359 9.748355 1.947732 39 H 5.318960 3.593275 5.007718 11.589307 2.725903 40 H 7.606485 6.136589 5.891276 15.110661 4.740153 41 H 7.619199 5.362929 5.929016 14.056155 4.728903 42 H 6.426110 3.239005 2.155242 12.889679 4.038684 43 H 3.364639 7.402647 8.758741 7.761487 5.882703 44 H 7.113787 2.106051 2.154526 11.860985 5.001761 45 H 4.121757 8.287831 9.905817 5.643000 7.159186 46 H 2.464441 5.817255 7.979045 5.660436 4.876802 47 H 5.861647 9.677256 11.439064 3.502133 8.946655 48 H 4.859224 7.683766 9.834955 3.502681 7.269047 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512468 17 C 3.595502 3.656066 1.400565 3.660213 4.953213 18 C 3.694944 4.487155 5.952269 4.305152 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853060 20 C 4.771049 4.823755 2.447797 4.713480 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934209 4.642367 6.243932 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601887 7.088242 5.365009 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197924 6.732924 8.383765 6.649163 4.749562 27 C 5.245095 5.861669 7.107515 5.410667 4.137964 28 C 7.392082 7.861363 9.489648 7.728643 5.999407 29 C 6.610349 7.126553 8.378417 6.688057 5.526366 30 C 7.576724 8.040706 9.494708 7.752536 6.331651 31 C 8.953670 9.362883 10.795446 9.062190 7.744723 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656370 5.730186 3.432541 5.424090 7.066326 42 H 5.137707 2.884434 3.975278 6.451728 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021541 45 H 6.385590 6.903066 8.649329 6.958144 4.881147 46 H 4.593939 5.274964 6.268573 4.647283 3.731636 47 H 8.330755 8.757173 10.470468 8.704767 6.895201 48 H 7.070956 7.560171 8.627230 7.013217 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832087 4.349218 6.861371 4.598544 5.043229 22 C 6.704292 7.352477 1.374921 8.056577 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851922 1.474285 9.310772 9.222855 25 C 4.978085 4.408599 7.281944 5.662866 5.154000 26 C 9.169223 9.211010 2.517348 10.538367 10.579020 27 C 8.161747 7.638581 2.491415 9.467889 9.013014 28 C 10.367352 10.208169 3.789828 11.729588 11.589783 29 C 9.484267 8.808628 3.773571 10.773979 10.173610 30 C 10.516526 10.035367 4.287112 11.844535 11.413358 31 C 11.863861 11.254841 5.718553 13.177848 12.623715 32 H 2.750841 3.875605 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658512 5.485825 5.770673 34 H 2.899335 4.129722 4.835018 4.175126 5.123616 35 H 4.565861 3.870086 4.130809 5.586938 5.018537 36 H 3.364178 3.039685 5.372625 4.150025 3.879146 37 H 4.544974 4.663375 4.312739 5.510038 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757399 4.831627 7.138665 4.449613 5.403053 43 H 7.626239 8.394174 2.219619 8.966839 9.645515 44 H 5.868389 4.968203 7.983512 6.453462 5.624224 45 H 9.290523 9.600102 2.749769 10.661779 10.942178 46 H 7.405724 6.685409 2.681141 8.666987 8.047804 47 H 11.295329 11.235304 4.663571 12.666269 12.615747 48 H 9.823654 8.890921 4.640233 11.059368 10.223395 21 22 23 24 25 21 C 0.000000 22 C 6.943376 0.000000 23 C 5.129816 8.900038 0.000000 24 C 7.838370 2.544364 9.852565 0.000000 25 C 2.099205 7.726600 5.714579 7.954453 0.000000 26 C 8.875937 3.033852 11.155518 1.407329 9.063017 27 C 8.001408 3.787500 9.818305 1.406721 7.761804 28 C 9.906647 4.420288 12.263363 2.432160 9.877568 29 C 9.128350 4.971503 11.055335 2.432748 8.693630 30 C 10.027857 5.233395 12.225443 2.812985 9.715186 31 C 11.249165 6.641118 13.498507 4.244442 10.784232 32 H 4.989923 4.226914 4.861253 5.705583 6.084157 33 H 3.204467 3.880114 6.150094 4.678781 3.884432 34 H 2.655005 4.679444 5.113996 6.091719 4.152822 35 H 6.455660 4.891443 5.748318 4.940953 6.582763 36 H 6.208041 5.794531 4.341355 6.430628 6.653091 37 H 7.054628 4.629038 5.957215 5.383756 7.647087 38 H 3.702217 5.725633 5.152440 5.656192 3.169584 39 H 4.720125 7.344015 3.376327 7.484934 4.333932 40 H 5.113192 8.550849 2.165306 10.020337 6.412802 41 H 5.821034 9.491562 2.147126 9.899207 5.615811 42 H 1.080712 7.014861 5.213964 8.232229 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542258 6.316883 8.513571 1.081195 45 H 9.028747 2.735592 11.396877 2.167922 9.442936 46 H 7.408381 4.055293 8.919107 2.150477 7.064722 47 H 10.753122 5.077761 13.250768 3.414148 10.783599 48 H 9.452523 5.912826 11.209064 3.415005 8.791489 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753347 4.996732 6.856526 6.233055 7.070531 34 H 7.117453 6.553344 8.336157 7.858633 8.671318 35 H 6.285754 4.731286 7.230816 5.922836 7.081805 36 H 7.731114 6.403081 8.795968 7.649457 8.767244 37 H 6.553393 5.577526 7.656670 6.836361 7.786897 38 H 6.978551 5.313263 7.832443 6.386328 7.580598 39 H 8.873546 7.092508 9.763115 8.170074 9.456371 40 H 11.188955 10.286280 12.429131 11.619912 12.634278 41 H 11.280945 9.559433 12.219582 10.643050 11.935788 42 H 9.202407 8.555716 10.313723 9.739219 10.565355 43 H 2.923089 4.331296 4.262424 5.333454 5.311663 44 H 9.618983 8.171202 10.320180 8.979692 10.031964 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388711 3.254060 0.000000 34 H 10.032392 2.624855 1.777951 0.000000 35 H 8.326777 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737042 4.549335 1.775347 37 H 9.100852 2.477794 4.869345 4.902253 1.773624 38 H 8.747141 4.050809 2.622791 3.475662 3.514580 39 H 10.606979 4.337895 4.556501 4.591381 3.577392 40 H 13.994431 4.506911 6.160132 4.655470 6.452713 41 H 13.083774 5.824427 6.625308 6.122560 5.582433 42 H 11.833113 4.954415 3.585636 2.555268 6.887908 43 H 6.648871 5.159641 4.729055 5.470217 5.943578 44 H 11.002474 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864606 5.938942 7.127545 6.753835 46 H 4.603559 5.596203 4.531760 6.060969 3.866219 47 H 2.682171 8.978484 7.733147 9.167178 8.252456 48 H 2.681943 8.070508 6.732442 8.385687 6.132694 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530893 5.380097 4.748428 43 H 6.824783 5.582172 6.726579 8.406962 9.393178 44 H 7.344267 8.397224 3.696190 4.729219 7.238664 45 H 8.043427 6.772443 7.496420 9.374151 11.223454 46 H 5.569912 4.956208 4.421312 6.082943 9.538049 47 H 9.782943 8.574617 8.855607 10.817093 13.327630 48 H 7.892290 7.242807 6.477960 8.146347 11.963437 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691180 0.000000 44 H 5.900958 4.174074 9.359436 0.000000 45 H 11.715384 9.233193 2.257569 10.080981 0.000000 46 H 8.547036 8.025229 4.805813 7.450833 4.302911 47 H 13.267587 11.113061 4.708481 11.232092 2.452895 48 H 10.589191 10.151886 6.355263 8.959731 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275624674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 767. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 4 cycles NFock= 4 Conv=0.70D-09 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003319 -0.000002371 2 9 0.000000462 -0.000002868 -0.000000764 3 9 -0.000000074 0.000000826 -0.000000200 4 8 -0.000000269 0.000001563 0.000000647 5 7 -0.000000262 -0.000001216 0.000003246 6 7 0.000000176 -0.000000108 -0.000001500 7 7 -0.000000442 0.000000257 0.000004076 8 7 -0.000000477 -0.000001572 0.000005852 9 7 -0.000000441 0.000003461 0.000000008 10 6 -0.000000021 -0.000000064 0.000000076 11 6 0.000000273 -0.000000510 -0.000001831 12 6 0.000000048 -0.000001605 0.000001435 13 6 -0.000000016 0.000000170 0.000000025 14 6 0.000000205 0.000001108 -0.000003117 15 6 0.000000328 -0.000001102 -0.000001809 16 6 0.000000191 -0.000001210 -0.000000489 17 6 -0.000000249 0.000001820 0.000000398 18 6 0.000000317 -0.000001042 -0.000001640 19 6 0.000000188 -0.000001053 -0.000000510 20 6 -0.000000293 0.000002065 0.000000304 21 6 -0.000000203 -0.000002292 0.000004247 22 6 0.000000586 -0.000002792 -0.000002092 23 6 -0.000000072 0.000000605 -0.000000106 24 6 0.000000161 -0.000000086 -0.000001299 25 6 -0.000000607 0.000000039 0.000005588 26 6 0.000000281 -0.000000937 -0.000001506 27 6 -0.000000124 0.000001699 -0.000000738 28 6 0.000000143 -0.000000019 -0.000001200 29 6 -0.000000260 0.000002622 -0.000000403 30 6 -0.000000158 0.000001754 -0.000000610 31 6 -0.000000322 0.000002700 -0.000000267 32 1 0.000000462 -0.000001613 -0.000002297 33 1 0.000000036 -0.000001638 0.000001547 34 1 0.000000246 -0.000002867 0.000001000 35 1 0.000000017 0.000002230 -0.000002694 36 1 0.000000168 0.000001514 -0.000003187 37 1 0.000000407 0.000000723 -0.000004471 38 1 -0.000000420 0.000001616 0.000001938 39 1 -0.000000450 0.000002933 0.000000696 40 1 0.000000371 -0.000002176 -0.000000850 41 1 -0.000000485 0.000003350 0.000000581 42 1 0.000000039 -0.000003584 0.000003785 43 1 0.000000733 -0.000003797 -0.000002302 44 1 -0.000000874 0.000001077 0.000006636 45 1 0.000000501 -0.000002323 -0.000001920 46 1 -0.000000236 0.000002360 -0.000000592 47 1 0.000000234 -0.000000703 -0.000001333 48 1 -0.000000502 0.000004002 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001813 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 0.000000012 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -5.18D-11 DEPred=-1.74D-12 R= 2.98D+01 Trust test= 2.98D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00237 0.00277 0.00321 0.00530 Eigenvalues --- 0.00709 0.00963 0.01408 0.01423 0.01475 Eigenvalues --- 0.01741 0.01754 0.01922 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02403 Eigenvalues --- 0.02445 0.02623 0.02924 0.03761 0.04403 Eigenvalues --- 0.04812 0.04919 0.05326 0.05504 0.05612 Eigenvalues --- 0.05622 0.05801 0.05866 0.06449 0.07129 Eigenvalues --- 0.07958 0.08320 0.08364 0.09407 0.12647 Eigenvalues --- 0.14114 0.14930 0.15661 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16024 Eigenvalues --- 0.16036 0.16067 0.16138 0.16374 0.17077 Eigenvalues --- 0.17847 0.18889 0.19523 0.20050 0.21983 Eigenvalues --- 0.22439 0.22748 0.23009 0.23949 0.24001 Eigenvalues --- 0.24217 0.24340 0.24849 0.24953 0.24993 Eigenvalues --- 0.25098 0.25589 0.25772 0.26138 0.26332 Eigenvalues --- 0.27497 0.28136 0.28637 0.28879 0.30502 Eigenvalues --- 0.31277 0.31803 0.33344 0.34295 0.34433 Eigenvalues --- 0.34540 0.34677 0.34707 0.34843 0.35116 Eigenvalues --- 0.35358 0.35435 0.35462 0.35536 0.35621 Eigenvalues --- 0.35662 0.35669 0.35736 0.35928 0.36134 Eigenvalues --- 0.36288 0.40718 0.41139 0.41404 0.41463 Eigenvalues --- 0.42030 0.42603 0.43807 0.44293 0.45213 Eigenvalues --- 0.45650 0.46197 0.46328 0.46918 0.47109 Eigenvalues --- 0.47176 0.48108 0.48726 0.49474 0.50569 Eigenvalues --- 0.51208 0.53086 0.53698 0.54950 0.59398 Eigenvalues --- 0.62683 0.63367 1.25516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.95568430D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.48191424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 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2.08125 A40 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 -0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 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-0.00000 -0.98753 D11 1.10367 -0.00000 0.00000 -0.00000 -0.00000 1.10366 D12 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D13 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 D14 -2.05844 -0.00000 0.00000 -0.00000 -0.00000 -2.05845 D15 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D16 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D17 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D18 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D19 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D20 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D21 -3.11143 0.00000 0.00000 0.00000 0.00000 -3.11143 D22 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D26 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92767 -0.00000 0.00000 -0.00000 -0.00000 -0.92768 D31 1.24890 -0.00000 0.00000 -0.00000 -0.00000 1.24890 D32 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D33 -2.99534 -0.00000 0.00000 -0.00000 -0.00000 -2.99534 D34 -0.81877 -0.00000 0.00000 -0.00000 -0.00000 -0.81877 D35 1.22821 -0.00000 0.00000 -0.00000 -0.00000 1.22821 D36 1.16661 -0.00000 0.00000 -0.00000 -0.00000 1.16661 D37 -2.94000 -0.00000 0.00000 -0.00000 -0.00000 -2.94000 D38 -0.89302 0.00000 0.00000 -0.00000 -0.00000 -0.89302 D39 1.14737 0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 -0.00000 0.00000 0.00000 0.00000 -0.93907 D41 -3.03926 -0.00000 0.00000 0.00000 0.00000 -3.03926 D42 -3.08890 0.00000 0.00000 0.00000 0.00000 -3.08890 D43 1.10784 0.00000 0.00000 0.00000 0.00000 1.10785 D44 -0.99234 0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 0.00000 0.00000 -0.97831 D46 -3.06476 -0.00000 0.00000 0.00000 0.00000 -3.06475 D47 1.11824 -0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10265 0.00000 0.00000 0.00000 0.00000 -3.10265 D49 0.04331 0.00000 0.00000 0.00000 0.00000 0.04331 D50 1.12334 -0.00000 0.00000 -0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 0.00000 0.00000 0.00000 -2.01389 D52 -0.99260 -0.00000 0.00000 0.00000 0.00000 -0.99260 D53 2.15335 -0.00000 0.00000 0.00000 0.00000 2.15335 D54 1.12847 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08209 -0.00000 0.00000 -0.00000 -0.00000 -1.08209 D58 3.09580 -0.00000 0.00000 -0.00000 -0.00000 3.09580 D59 1.00949 -0.00000 0.00000 -0.00000 -0.00000 1.00949 D60 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96113 -0.00000 0.00000 -0.00000 -0.00000 1.96113 D64 -1.22130 -0.00000 0.00000 -0.00000 -0.00000 -1.22131 D65 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-0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D87 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09259 0.00000 0.00000 0.00002 0.00002 -3.09257 D90 0.04952 0.00000 0.00000 0.00002 0.00002 0.04955 D91 0.05035 0.00000 0.00000 0.00002 0.00002 0.05037 D92 -3.09072 0.00000 0.00000 0.00002 0.00002 -3.09070 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13923 -0.00000 0.00000 0.00000 0.00000 -3.13923 D102 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00597 D103 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D104 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D105 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D106 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D112 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? 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=-9.472936D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779731 2.571919 2 9 0 -3.577714 -1.139376 1.743043 3 9 0 -7.049493 -1.127894 -1.420581 4 8 0 -0.882475 0.274266 -1.279840 5 7 0 -2.122208 2.064594 0.712259 6 7 0 1.551520 -1.020707 0.240345 7 7 0 -1.799308 2.770925 -0.407626 8 7 0 -3.447542 3.818513 0.734523 9 7 0 8.667951 0.997576 -1.656687 10 6 0 -1.573668 -0.217521 -0.146142 11 6 0 -0.893196 -1.575568 0.259526 12 6 0 -1.443143 0.809672 1.014600 13 6 0 -3.058500 -0.466904 -0.481500 14 6 0 -0.817701 -2.546634 -0.933206 15 6 0 0.479844 -1.401605 0.870017 16 6 0 -3.987538 -0.910941 0.464906 17 6 0 -3.547696 -0.259338 -1.777334 18 6 0 2.666006 -0.992331 1.062350 19 6 0 -5.327029 -1.140654 0.184131 20 6 0 -4.884638 -0.475752 -2.111487 21 6 0 -3.105106 2.705767 1.373529 22 6 0 2.426252 -1.373262 2.361510 23 6 0 -5.752015 -0.913007 -1.119124 24 6 0 3.961066 -0.571656 0.497225 25 6 0 -2.625357 3.807705 -0.347586 26 6 0 5.140640 -0.577303 1.264785 27 6 0 4.032762 -0.150753 -0.843135 28 6 0 6.350611 -0.175368 0.717308 29 6 0 5.237997 0.253151 -1.402091 30 6 0 6.408469 0.244195 -0.624156 31 6 0 7.654378 0.659496 -1.193632 32 1 0 -1.532749 -2.017325 1.027982 33 1 0 -0.384689 1.023924 1.175168 34 1 0 -1.874325 0.421569 1.936264 35 1 0 -0.168711 -2.145020 -1.712404 36 1 0 -1.810738 -2.717942 -1.355523 37 1 0 -0.414577 -3.508319 -0.604836 38 1 0 -1.072685 1.231630 -1.347241 39 1 0 -2.850941 0.074017 -2.536567 40 1 0 -6.007272 -1.483055 0.954143 41 1 0 -5.250564 -0.311565 -3.118365 42 1 0 -3.526924 2.336716 2.297547 43 1 0 3.115758 -1.435850 3.190195 44 1 0 -2.626839 4.576632 -1.107672 45 1 0 5.120046 -0.900940 2.299507 46 1 0 3.128131 -0.144097 -1.438742 47 1 0 7.251982 -0.185289 1.320022 48 1 0 5.279293 0.576171 -2.436549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665470 4.289583 6.325977 0.000000 5 N 5.154486 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346141 8.760571 3.148373 4.820588 7 N 6.013145 4.804015 6.617500 2.799044 1.362831 8 N 7.242612 5.061099 6.487331 4.816525 2.198463 9 N 9.384204 12.887243 15.862265 9.585188 11.098557 10 C 3.910773 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742027 2.980908 6.412132 2.421872 1.458550 13 C 5.065588 2.381258 4.152927 2.433468 2.951302 14 C 3.921296 4.093941 6.409804 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520575 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552554 6.282436 10.028671 4.436422 5.691603 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043810 3.891661 6.169457 4.229972 1.347023 22 C 1.723888 6.040265 10.205595 5.188589 5.935265 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662087 11.190165 5.228138 6.633421 25 C 7.157673 5.454478 6.714495 4.048695 2.101158 26 C 4.723067 8.749534 12.494546 6.593800 7.748152 27 C 4.999944 8.098459 11.140226 4.952868 6.723888 28 C 6.100915 10.027615 13.602965 7.517200 8.763909 29 C 6.319805 9.462968 12.364872 6.121729 7.869207 30 C 6.794745 10.355759 13.551150 7.320429 8.824528 31 C 8.222122 11.748187 14.813849 8.545975 10.059242 32 H 2.777828 2.337517 6.100903 3.316668 4.136327 33 H 3.336378 3.898430 7.469126 2.614736 2.077559 34 H 3.494535 2.318495 6.360158 3.368797 2.063774 35 H 4.399914 4.957089 6.961671 2.559202 5.236028 36 H 4.789105 3.900665 5.475129 3.133801 5.219711 37 H 3.803865 4.596723 7.096054 3.870725 5.975626 38 H 5.272797 4.631058 6.426117 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343997 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952685 3.520408 6.183566 4.903520 2.135513 43 H 2.455643 6.854540 11.166308 6.236311 6.769754 44 H 8.089631 6.457824 7.224915 4.645729 3.142791 45 H 4.451919 8.718804 12.727461 7.086825 7.985236 46 H 4.934441 7.488837 10.225078 4.035497 6.088610 47 H 6.797085 10.879869 14.592177 8.552185 9.659544 48 H 7.142884 9.942769 12.487394 6.276663 8.180013 6 7 8 9 10 6 N 0.000000 7 N 5.101411 0.000000 8 N 6.975162 2.262437 0.000000 9 N 7.636477 10.689642 12.667310 0.000000 10 C 3.249813 3.008337 4.536137 10.423482 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594129 2.448692 3.626180 10.459699 1.555469 13 C 4.698941 3.474846 4.471561 11.875834 1.542525 14 C 3.052685 5.432883 7.086077 10.151968 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767811 12.973242 2.584760 17 C 5.536490 3.757053 4.790441 12.280734 2.561117 18 C 1.385126 6.021790 7.786344 6.883040 4.476116 19 C 6.879825 5.300513 5.331861 14.276558 3.879301 20 C 6.874025 4.792004 5.348432 13.640022 3.858987 21 C 6.070823 2.209495 1.328079 12.276197 3.633224 22 C 2.321378 6.534352 8.006439 7.792663 4.860393 23 C 7.429763 5.449905 5.579774 14.555917 4.346145 24 C 2.464456 6.721124 8.614950 5.408936 5.583244 25 C 6.411360 1.326979 1.359067 11.711079 4.165222 26 C 3.758705 7.884825 9.662362 4.843260 6.870377 27 C 2.843819 6.537501 8.613886 4.844121 5.649984 28 C 4.896260 8.738838 10.580887 3.518766 7.971293 29 C 4.232071 7.540014 9.628890 3.519030 6.942458 30 C 5.092866 8.590626 10.571788 2.595952 8.009756 31 C 6.490319 9.718443 11.702555 1.164495 9.328624 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967039 2.749254 4.169528 9.485273 2.168114 34 H 4.085672 3.319475 3.931719 11.152608 2.198919 35 H 2.834873 5.341143 7.232006 9.378999 2.853477 36 H 4.090499 5.570125 7.054974 11.121992 2.787635 37 H 3.281476 6.433139 8.042091 10.193223 3.518983 38 H 3.805247 1.944296 4.082358 9.748360 1.947732 39 H 5.318959 3.593276 5.007715 11.589307 2.725903 40 H 7.606485 6.136588 5.891271 15.110663 4.740153 41 H 7.619198 5.362930 5.929012 14.056153 4.728903 42 H 6.426116 3.239005 2.155242 12.889695 4.038682 43 H 3.364639 7.402645 8.758742 7.761486 5.882703 44 H 7.113793 2.106051 2.154526 11.861001 5.001761 45 H 4.121756 8.287860 9.905856 5.643001 7.159195 46 H 2.464442 5.817234 7.979024 5.660436 4.876793 47 H 5.861646 9.677284 11.439102 3.502133 8.946663 48 H 4.859225 7.683754 9.834944 3.502681 7.269043 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595501 3.656066 1.400565 3.660211 4.953213 18 C 3.694944 4.487159 5.952270 4.305150 2.232443 19 C 4.455750 4.424706 2.458298 4.853788 5.853060 20 C 4.771048 4.823755 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675479 6.175838 5.475025 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601894 7.088243 5.365006 3.598152 25 C 5.687583 3.498768 4.298584 6.632360 6.185608 26 C 6.197923 6.732940 8.383770 6.649155 4.749562 27 C 5.245095 5.861666 7.107512 5.410670 4.137964 28 C 7.392081 7.861379 9.489652 7.728635 5.999407 29 C 6.610350 7.126552 8.378415 6.688060 5.526366 30 C 7.576723 8.040714 9.494710 7.752533 6.331651 31 C 8.953670 9.362891 10.795447 9.062187 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987624 40 H 5.161862 5.107987 3.433495 5.623605 6.488173 41 H 5.656369 5.730186 3.432540 5.424088 7.066326 42 H 5.137705 2.884434 3.975274 6.451725 5.662780 43 H 4.967902 5.528034 7.248563 5.805892 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021542 45 H 6.385588 6.903088 8.649336 6.958131 4.881146 46 H 4.593941 5.274950 6.268566 4.647294 3.731637 47 H 8.330754 8.757193 10.470475 8.704756 6.895201 48 H 7.070957 7.560165 8.627226 7.013223 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832083 4.349215 6.861377 4.598540 5.043226 22 C 6.704293 7.352476 1.374921 8.056578 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851921 1.474285 9.310774 9.222854 25 C 4.978082 4.408597 7.281949 5.662863 5.153998 26 C 9.169229 9.211013 2.517348 10.538371 10.579022 27 C 8.161745 7.638577 2.491415 9.467886 9.013010 28 C 10.367357 10.208171 3.789828 11.729592 11.589785 29 C 9.484266 8.808624 3.773571 10.773977 10.173607 30 C 10.516528 10.035366 4.287112 11.844537 11.413357 31 C 11.863863 11.254840 5.718553 13.177849 12.623714 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658518 5.485825 5.770673 34 H 2.899335 4.129723 4.835023 4.175126 5.123617 35 H 4.565859 3.870084 4.130807 5.586935 5.018534 36 H 3.364175 3.039684 5.372623 4.150021 3.879144 37 H 4.544972 4.663374 4.312736 5.510036 5.607843 38 H 4.046092 2.921241 4.972921 5.106103 4.246199 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757394 4.831623 7.138672 4.449608 5.403049 43 H 7.626241 8.394173 2.219619 8.966840 9.645514 44 H 5.868387 4.968202 7.983518 6.453460 5.624222 45 H 9.290531 9.600106 2.749768 10.661785 10.942182 46 H 7.405719 6.685401 2.681141 8.666982 8.047797 47 H 11.295336 11.235308 4.663571 12.666274 12.615751 48 H 9.823651 8.890915 4.640233 11.059364 10.223390 21 22 23 24 25 21 C 0.000000 22 C 6.943379 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838380 2.544364 9.852565 0.000000 25 C 2.099205 7.726601 5.714576 7.954462 0.000000 26 C 8.875962 3.033853 11.155521 1.407329 9.063042 27 C 8.001405 3.787500 9.818302 1.406721 7.761798 28 C 9.906672 4.420288 12.263366 2.432160 9.877594 29 C 9.128350 4.971502 11.055332 2.432748 8.693628 30 C 10.027871 5.233395 12.225443 2.812985 9.715200 31 C 11.249180 6.641118 13.498507 4.244442 10.784246 32 H 4.989921 4.226914 4.861253 5.705582 6.084156 33 H 3.204468 3.880115 6.150094 4.678789 3.884432 34 H 2.655005 4.679446 5.113997 6.091725 4.152822 35 H 6.455659 4.891443 5.748314 4.940951 6.582763 36 H 6.208038 5.794531 4.341352 6.430626 6.653090 37 H 7.054626 4.629038 5.957212 5.383752 7.647087 38 H 3.702217 5.725632 5.152440 5.656195 3.169584 39 H 4.720123 7.344014 3.376327 7.484933 4.333931 40 H 5.113187 8.550851 2.165306 10.020339 6.412799 41 H 5.821031 9.491562 2.147126 9.899206 5.615809 42 H 1.080712 7.014864 5.213959 8.232240 3.158063 43 H 7.691061 1.079840 9.873247 2.951858 8.542316 44 H 3.144079 8.542259 6.316881 8.513581 1.081195 45 H 9.028782 2.735592 11.396881 2.167921 9.442971 46 H 7.408363 4.055292 8.919101 2.150477 7.064700 47 H 10.753155 5.077761 13.250772 3.414148 10.783633 48 H 9.452514 5.912826 11.209059 3.415005 8.791477 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753366 4.996728 6.856544 6.233054 7.070540 34 H 7.117469 6.553342 8.336171 7.858633 8.671325 35 H 6.285745 4.731290 7.230808 5.922839 7.081802 36 H 7.731106 6.403085 8.795961 7.649460 8.767241 37 H 6.553379 5.577532 7.656657 6.836364 7.786892 38 H 6.978561 5.313256 7.832453 6.386324 7.580603 39 H 8.873548 7.092503 9.763116 8.170070 9.456370 40 H 11.188960 10.286278 12.429135 11.619911 12.634280 41 H 11.280946 9.559429 12.219583 10.643046 11.935787 42 H 9.202432 8.555714 10.313748 9.739220 10.565369 43 H 2.923089 4.331295 4.262423 5.333452 5.311663 44 H 9.619009 8.171196 10.320206 8.979689 10.031978 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388720 3.254059 0.000000 34 H 10.032400 2.624853 1.777951 0.000000 35 H 8.326774 3.063759 4.292659 4.775905 0.000000 36 H 10.050956 2.499848 4.737043 4.549334 1.775347 37 H 9.100846 2.477795 4.869346 4.902252 1.773623 38 H 8.747146 4.050809 2.622790 3.475662 3.514581 39 H 10.606978 4.337896 4.556501 4.591381 3.577391 40 H 13.994433 4.506911 6.160132 4.655471 6.452710 41 H 13.083772 5.824428 6.625308 6.122561 5.582429 42 H 11.833128 4.954412 3.585637 2.555268 6.887906 43 H 6.648870 5.159642 4.729054 5.470218 5.943579 44 H 11.002490 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864603 5.938969 7.127567 6.753822 46 H 4.603559 5.596205 4.531744 6.060957 3.866232 47 H 2.682171 8.978483 7.733171 9.167198 8.252445 48 H 2.681942 8.070509 6.732435 8.385681 6.132701 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842664 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946757 6.149012 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468368 7.230143 4.530892 5.380094 4.748422 43 H 6.824784 5.582173 6.726576 8.406961 9.393181 44 H 7.344267 8.397224 3.696191 4.729218 7.238661 45 H 8.043414 6.772421 7.496435 9.374155 11.223461 46 H 5.569922 4.956225 4.421295 6.082934 9.538044 47 H 9.782933 8.574599 8.855622 10.817096 13.327636 48 H 7.892296 7.242817 6.477950 8.146341 11.963434 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538373 7.691183 0.000000 44 H 5.900956 4.174074 9.359435 0.000000 45 H 11.715386 9.233229 2.257570 10.081017 0.000000 46 H 8.547029 8.025213 4.805812 7.450810 4.302911 47 H 13.267588 11.113095 4.708481 11.232128 2.452896 48 H 10.589185 10.151879 6.355262 8.959717 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620735 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275281421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2423 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1651 1449. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000704 -0.000003301 -0.000002378 2 9 0.000000447 -0.000002876 -0.000000757 3 9 -0.000000099 0.000000826 -0.000000208 4 8 -0.000000260 0.000001545 0.000000630 5 7 -0.000000283 -0.000001241 0.000003320 6 7 0.000000146 -0.000000098 -0.000001505 7 7 -0.000000504 0.000000219 0.000004076 8 7 -0.000000489 -0.000001550 0.000005870 9 7 -0.000000442 0.000003466 0.000000009 10 6 -0.000000020 -0.000000088 0.000000122 11 6 0.000000237 -0.000000457 -0.000001817 12 6 0.000000064 -0.000001592 0.000001455 13 6 -0.000000051 0.000000160 0.000000026 14 6 0.000000215 0.000001102 -0.000003120 15 6 0.000000321 -0.000001144 -0.000001835 16 6 0.000000189 -0.000001211 -0.000000523 17 6 -0.000000242 0.000001813 0.000000411 18 6 0.000000369 -0.000001018 -0.000001579 19 6 0.000000198 -0.000001050 -0.000000497 20 6 -0.000000294 0.000002070 0.000000288 21 6 -0.000000125 -0.000002344 0.000004203 22 6 0.000000554 -0.000002837 -0.000002113 23 6 -0.000000051 0.000000611 -0.000000084 24 6 0.000000139 -0.000000096 -0.000001314 25 6 -0.000000578 0.000000117 0.000005549 26 6 0.000000297 -0.000000930 -0.000001496 27 6 -0.000000122 0.000001700 -0.000000763 28 6 0.000000132 -0.000000024 -0.000001163 29 6 -0.000000277 0.000002611 -0.000000410 30 6 -0.000000167 0.000001760 -0.000000613 31 6 -0.000000293 0.000002706 -0.000000283 32 1 0.000000471 -0.000001608 -0.000002310 33 1 0.000000025 -0.000001632 0.000001555 34 1 0.000000257 -0.000002862 0.000000981 35 1 0.000000021 0.000002230 -0.000002702 36 1 0.000000170 0.000001515 -0.000003184 37 1 0.000000408 0.000000726 -0.000004473 38 1 -0.000000415 0.000001611 0.000001940 39 1 -0.000000446 0.000002932 0.000000691 40 1 0.000000371 -0.000002174 -0.000000849 41 1 -0.000000490 0.000003351 0.000000576 42 1 0.000000041 -0.000003579 0.000003781 43 1 0.000000722 -0.000003803 -0.000002305 44 1 -0.000000880 0.000001083 0.000006632 45 1 0.000000523 -0.000002290 -0.000001920 46 1 -0.000000227 0.000002342 -0.000000591 47 1 0.000000231 -0.000000680 -0.000001324 48 1 -0.000000501 0.000003989 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 Trust test= 0.00D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00239 0.00291 0.00335 0.00533 Eigenvalues --- 0.00707 0.00963 0.01410 0.01417 0.01473 Eigenvalues --- 0.01742 0.01754 0.01918 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02268 0.02405 Eigenvalues --- 0.02445 0.02633 0.02923 0.03757 0.04472 Eigenvalues --- 0.04810 0.04940 0.05332 0.05506 0.05621 Eigenvalues --- 0.05628 0.05817 0.05872 0.06457 0.07134 Eigenvalues --- 0.07932 0.08326 0.08365 0.09407 0.12674 Eigenvalues --- 0.14106 0.15001 0.15715 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16025 Eigenvalues --- 0.16036 0.16069 0.16139 0.16391 0.17065 Eigenvalues --- 0.17847 0.18909 0.19580 0.20068 0.21987 Eigenvalues --- 0.22440 0.22752 0.23067 0.23973 0.24018 Eigenvalues --- 0.24240 0.24347 0.24851 0.24979 0.24999 Eigenvalues --- 0.25100 0.25589 0.25769 0.26147 0.26344 Eigenvalues --- 0.27595 0.28139 0.28686 0.28894 0.30596 Eigenvalues --- 0.31370 0.31810 0.33226 0.34311 0.34434 Eigenvalues --- 0.34540 0.34673 0.34710 0.34847 0.35120 Eigenvalues --- 0.35383 0.35437 0.35463 0.35536 0.35625 Eigenvalues --- 0.35664 0.35676 0.35747 0.35925 0.36137 Eigenvalues --- 0.36274 0.40740 0.41158 0.41405 0.41527 Eigenvalues --- 0.42039 0.42611 0.43824 0.44220 0.45206 Eigenvalues --- 0.45670 0.46219 0.46355 0.46916 0.47105 Eigenvalues --- 0.47191 0.48138 0.48731 0.49480 0.50787 Eigenvalues --- 0.51224 0.53133 0.53712 0.54952 0.59448 Eigenvalues --- 0.62588 0.63437 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.38563965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08553 0.91447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 0.00000 2.50971 R14 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 -0.00000 0.00000 2.65832 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 -0.00000 0.00000 -0.00000 1.55795 A2 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 -0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 -0.00000 0.00000 -0.00000 1.89481 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00000 0.00000 1.89725 A25 1.94226 -0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91787 0.00000 -0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 -0.00000 0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 -0.00000 0.00000 -0.00000 2.07734 A47 2.20736 0.00000 0.00000 -0.00000 0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11151 A50 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 -0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 -0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.398215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779734 2.571916 2 9 0 -3.577714 -1.139381 1.743041 3 9 0 -7.049494 -1.127891 -1.420582 4 8 0 -0.882475 0.274269 -1.279840 5 7 0 -2.122208 2.064593 0.712263 6 7 0 1.551521 -1.020707 0.240343 7 7 0 -1.799309 2.770926 -0.407620 8 7 0 -3.447542 3.818512 0.734532 9 7 0 8.667953 0.997572 -1.656687 10 6 0 -1.573668 -0.217520 -0.146143 11 6 0 -0.893196 -1.575568 0.259523 12 6 0 -1.443143 0.809670 1.014601 13 6 0 -3.058501 -0.466903 -0.481500 14 6 0 -0.817701 -2.546632 -0.933211 15 6 0 0.479844 -1.401606 0.870014 16 6 0 -3.987538 -0.910942 0.464905 17 6 0 -3.547697 -0.259334 -1.777334 18 6 0 2.666006 -0.992332 1.062348 19 6 0 -5.327029 -1.140655 0.184129 20 6 0 -4.884638 -0.475747 -2.111487 21 6 0 -3.105106 2.705765 1.373536 22 6 0 2.426251 -1.373264 2.361508 23 6 0 -5.752015 -0.913004 -1.119125 24 6 0 3.961066 -0.571656 0.497224 25 6 0 -2.625358 3.807706 -0.347577 26 6 0 5.140635 -0.577280 1.264791 27 6 0 4.032767 -0.150776 -0.843143 28 6 0 6.350606 -0.175346 0.717314 29 6 0 5.238003 0.253127 -1.402099 30 6 0 6.408470 0.244193 -0.624156 31 6 0 7.654380 0.659493 -1.193633 32 1 0 -1.532749 -2.017327 1.027978 33 1 0 -0.384690 1.023922 1.175171 34 1 0 -1.874325 0.421566 1.936265 35 1 0 -0.168711 -2.145016 -1.712408 36 1 0 -1.810738 -2.717939 -1.355529 37 1 0 -0.414577 -3.508317 -0.604843 38 1 0 -1.072685 1.231634 -1.347238 39 1 0 -2.850942 0.074023 -2.536566 40 1 0 -6.007272 -1.483058 0.954141 41 1 0 -5.250565 -0.311557 -3.118365 42 1 0 -3.526923 2.336712 2.297553 43 1 0 3.115758 -1.435855 3.190192 44 1 0 -2.626840 4.576634 -1.107662 45 1 0 5.120038 -0.900897 2.299519 46 1 0 3.128139 -0.144137 -1.438755 47 1 0 7.251975 -0.185249 1.320035 48 1 0 5.279302 0.576129 -2.436562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665469 4.289583 6.325977 0.000000 5 N 5.154484 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346141 8.760571 3.148373 4.820588 7 N 6.013144 4.804015 6.617499 2.799044 1.362831 8 N 7.242610 5.061100 6.487332 4.816525 2.198463 9 N 9.384204 12.887244 15.862266 9.585190 11.098560 10 C 3.910773 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742026 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381258 4.152928 2.433468 2.951302 14 C 3.921296 4.093940 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047350 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520575 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282435 10.028671 4.436422 5.691602 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043808 3.891662 6.169457 4.229972 1.347023 22 C 1.723888 6.040265 10.205595 5.188589 5.935264 23 C 7.538999 3.601504 1.349260 5.014765 5.039401 24 C 3.997942 7.662087 11.190166 5.228139 6.633421 25 C 7.157672 5.454478 6.714495 4.048695 2.101158 26 C 4.723067 8.749531 12.494545 6.593796 7.748140 27 C 4.999944 8.098463 11.140229 4.952875 6.723903 28 C 6.100915 10.027613 13.602964 7.517197 8.763900 29 C 6.319805 9.462972 12.364875 6.121735 7.869221 30 C 6.794745 10.355759 13.551151 7.320430 8.824530 31 C 8.222122 11.748188 14.813850 8.545977 10.059245 32 H 2.777828 2.337517 6.100903 3.316668 4.136328 33 H 3.336377 3.898430 7.469126 2.614736 2.077559 34 H 3.494534 2.318495 6.360158 3.368797 2.063774 35 H 4.399915 4.957088 6.961672 2.559202 5.236028 36 H 4.789105 3.900664 5.475130 3.133801 5.219711 37 H 3.803866 4.596722 7.096054 3.870725 5.975626 38 H 5.272796 4.631058 6.426117 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343997 3.879215 40 H 6.968393 2.577447 2.617571 5.860240 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486932 42 H 5.952683 3.520409 6.183567 4.903521 2.135513 43 H 2.455643 6.854539 11.166308 6.236311 6.769753 44 H 8.089630 6.457825 7.224915 4.645729 3.142791 45 H 4.451919 8.718797 12.727458 7.086818 7.985214 46 H 4.934441 7.488845 10.225083 4.035511 6.088638 47 H 6.797085 10.879864 14.592174 8.552180 9.659528 48 H 7.142884 9.942776 12.487398 6.276673 8.180036 6 7 8 9 10 6 N 0.000000 7 N 5.101411 0.000000 8 N 6.975162 2.262437 0.000000 9 N 7.636477 10.689646 12.667314 0.000000 10 C 3.249813 3.008337 4.536138 10.423483 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594130 2.448692 3.626180 10.459701 1.555469 13 C 4.698942 3.474846 4.471562 11.875835 1.542525 14 C 3.052685 5.432883 7.086077 10.151967 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544696 4.371018 4.767812 12.973243 2.584760 17 C 5.536490 3.757053 4.790441 12.280735 2.561117 18 C 1.385126 6.021790 7.786343 6.883040 4.476116 19 C 6.879825 5.300513 5.331862 14.276560 3.879301 20 C 6.874025 4.792003 5.348432 13.640024 3.858987 21 C 6.070823 2.209495 1.328079 12.276201 3.633224 22 C 2.321377 6.534351 8.006437 7.792663 4.860392 23 C 7.429764 5.449905 5.579775 14.555918 4.346145 24 C 2.464456 6.721125 8.614950 5.408936 5.583244 25 C 6.411360 1.326979 1.359067 11.711084 4.165222 26 C 3.758705 7.884813 9.662347 4.843260 6.870374 27 C 2.843819 6.537518 8.613903 4.844121 5.649990 28 C 4.896260 8.738829 10.580875 3.518766 7.971290 29 C 4.232071 7.540031 9.628907 3.519030 6.942464 30 C 5.092866 8.590629 10.571791 2.595952 8.009757 31 C 6.490319 9.718446 11.702559 1.164495 9.328626 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967039 2.749254 4.169528 9.485276 2.168114 34 H 4.085673 3.319475 3.931719 11.152610 2.198919 35 H 2.834873 5.341142 7.232006 9.378998 2.853477 36 H 4.090499 5.570125 7.054975 11.121991 2.787635 37 H 3.281476 6.433139 8.042091 10.193221 3.518983 38 H 3.805248 1.944295 4.082359 9.748363 1.947732 39 H 5.318959 3.593275 5.007715 11.589308 2.725903 40 H 7.606485 6.136588 5.891272 15.110664 4.740153 41 H 7.619198 5.362929 5.929011 14.056154 4.728903 42 H 6.426116 3.239005 2.155242 12.889698 4.038682 43 H 3.364639 7.402645 8.758741 7.761487 5.882703 44 H 7.113793 2.106051 2.154526 11.861007 5.001761 45 H 4.121757 8.287838 9.905828 5.643000 7.159188 46 H 2.464441 5.817266 7.979057 5.660436 4.876805 47 H 5.861646 9.677267 11.439081 3.502133 8.946658 48 H 4.859225 7.683780 9.834973 3.502681 7.269051 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487159 5.952270 4.305150 2.232443 19 C 4.455750 4.424706 2.458298 4.853788 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642367 6.243932 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601894 7.088243 5.365006 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185608 26 C 6.197924 6.732931 8.383767 6.649160 4.749562 27 C 5.245095 5.861677 7.107517 5.410664 4.137964 28 C 7.392082 7.861372 9.489650 7.728639 5.999407 29 C 6.610349 7.126562 8.378420 6.688054 5.526366 30 C 7.576724 8.040716 9.494711 7.752533 6.331651 31 C 8.953670 9.362893 10.795448 9.062186 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161862 5.107987 3.433495 5.623604 6.488172 41 H 5.656370 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975275 6.451726 5.662779 43 H 4.967902 5.528034 7.248563 5.805892 3.511758 44 H 6.536384 4.482763 5.100556 7.351486 7.021542 45 H 6.385589 6.903072 8.649330 6.958142 4.881147 46 H 4.593940 5.274972 6.268575 4.647280 3.731637 47 H 8.330755 8.757181 10.470471 8.704764 6.895201 48 H 7.070956 7.560181 8.627233 7.013213 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349215 6.861376 4.598541 5.043226 22 C 6.704293 7.352476 1.374921 8.056578 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851922 1.474285 9.310774 9.222855 25 C 4.978083 4.408597 7.281949 5.662863 5.153998 26 C 9.169226 9.211011 2.517348 10.538369 10.579020 27 C 8.161749 7.638581 2.491415 9.467890 9.013014 28 C 10.367355 10.208169 3.789828 11.729590 11.589783 29 C 9.484270 8.808628 3.773571 10.773981 10.173611 30 C 10.516529 10.035368 4.287112 11.844537 11.413358 31 C 11.863864 11.254842 5.718553 13.177850 12.623716 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658517 5.485825 5.770672 34 H 2.899335 4.129723 4.835022 4.175126 5.123616 35 H 4.565859 3.870084 4.130808 5.586935 5.018535 36 H 3.364175 3.039685 5.372624 4.150021 3.879144 37 H 4.544972 4.663375 4.312737 5.510036 5.607843 38 H 4.046092 2.921241 4.972921 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687823 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757395 4.831624 7.138671 4.449609 5.403049 43 H 7.626240 8.394173 2.219619 8.966840 9.645514 44 H 5.868387 4.968201 7.983517 6.453460 5.624222 45 H 9.290525 9.600102 2.749769 10.661781 10.942179 46 H 7.405726 6.685409 2.681141 8.666988 8.047803 47 H 11.295332 11.235305 4.663571 12.666271 12.615748 48 H 9.823657 8.890922 4.640233 11.059369 10.223395 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838380 2.544364 9.852566 0.000000 25 C 2.099205 7.726600 5.714576 7.954463 0.000000 26 C 8.875949 3.033852 11.155519 1.407329 9.063028 27 C 8.001420 3.787500 9.818305 1.406721 7.761816 28 C 9.906661 4.420288 12.263364 2.432160 9.877582 29 C 9.128365 4.971503 11.055335 2.432748 8.693646 30 C 10.027873 5.233395 12.225444 2.812985 9.715202 31 C 11.249183 6.641118 13.498508 4.244442 10.784250 32 H 4.989921 4.226914 4.861254 5.705582 6.084156 33 H 3.204467 3.880114 6.150094 4.678790 3.884432 34 H 2.655005 4.679445 5.113997 6.091726 4.152822 35 H 6.455659 4.891444 5.748314 4.940951 6.582763 36 H 6.208039 5.794531 4.341352 6.430626 6.653091 37 H 7.054626 4.629039 5.957213 5.383752 7.647087 38 H 3.702217 5.725631 5.152440 5.656195 3.169584 39 H 4.720123 7.344014 3.376327 7.484934 4.333930 40 H 5.113188 8.550851 2.165306 10.020339 6.412799 41 H 5.821031 9.491562 2.147126 9.899206 5.615809 42 H 1.080712 7.014863 5.213960 8.232240 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542316 44 H 3.144079 8.542258 6.316881 8.513581 1.081195 45 H 9.028757 2.735591 11.396878 2.167922 9.442945 46 H 7.408392 4.055293 8.919107 2.150477 7.064733 47 H 10.753137 5.077761 13.250769 3.414148 10.783613 48 H 9.452539 5.912826 11.209064 3.415005 8.791507 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753355 4.996742 6.856536 6.233066 7.070542 34 H 7.117460 6.553352 8.336165 7.858642 8.671327 35 H 6.285751 4.731283 7.230813 5.922832 7.081802 36 H 7.731112 6.403079 8.795965 7.649455 8.767240 37 H 6.553388 5.577521 7.656664 6.836354 7.786891 38 H 6.978554 5.313268 7.832447 6.386335 7.580605 39 H 8.873546 7.092508 9.763115 8.170075 9.456372 40 H 11.188957 10.286281 12.429133 11.619914 12.634281 41 H 11.280945 9.559432 12.219582 10.643049 11.935788 42 H 9.202419 8.555728 10.313738 9.739234 10.565371 43 H 2.923089 4.331296 4.262424 5.333453 5.311663 44 H 9.618994 8.171215 10.320194 8.979708 10.031982 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388723 3.254059 0.000000 34 H 10.032402 2.624853 1.777951 0.000000 35 H 8.326773 3.063759 4.292659 4.775905 0.000000 36 H 10.050956 2.499848 4.737043 4.549333 1.775347 37 H 9.100845 2.477795 4.869346 4.902252 1.773623 38 H 8.747148 4.050809 2.622791 3.475662 3.514581 39 H 10.606980 4.337896 4.556500 4.591381 3.577391 40 H 13.994434 4.506911 6.160132 4.655470 6.452710 41 H 13.083774 5.824428 6.625307 6.122560 5.582430 42 H 11.833130 4.954412 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729054 5.470217 5.943579 44 H 11.002494 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938949 7.127551 6.753833 46 H 4.603559 5.596203 4.531770 6.060976 3.866216 47 H 2.682171 8.978484 7.733157 9.167187 8.252452 48 H 2.681942 8.070508 6.732454 8.385696 6.132690 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842664 0.000000 39 H 3.204984 4.743478 2.432439 0.000000 40 H 4.946756 6.149012 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468368 7.230143 4.530892 5.380095 4.748423 43 H 6.824784 5.582173 6.726576 8.406961 9.393180 44 H 7.344267 8.397225 3.696191 4.729218 7.238661 45 H 8.043424 6.772439 7.496423 9.374151 11.223457 46 H 5.569910 4.956204 4.421317 6.082943 9.538050 47 H 9.782940 8.574611 8.855612 10.817093 13.327633 48 H 7.892287 7.242801 6.477967 8.146348 11.963439 41 42 43 44 45 41 H 0.000000 42 H 6.270282 0.000000 43 H 10.538373 7.691182 0.000000 44 H 5.900955 4.174074 9.359435 0.000000 45 H 11.715383 9.233204 2.257569 10.080990 0.000000 46 H 8.547035 8.025239 4.805813 7.450845 4.302911 47 H 13.267586 11.113076 4.708481 11.232107 2.452895 48 H 10.589191 10.151902 6.355263 8.959749 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2274594435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3086 375. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 3 cycles NFock= 3 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 0.000000657 -0.000003339 -0.000002324 2 9 0.000000441 -0.000002869 -0.000000782 3 9 -0.000000072 0.000000826 -0.000000196 4 8 -0.000000256 0.000001533 0.000000626 5 7 -0.000000151 -0.000001347 0.000003228 6 7 0.000000204 -0.000000121 -0.000001441 7 7 -0.000000505 0.000000289 0.000004073 8 7 -0.000000428 -0.000001495 0.000005726 9 7 -0.000000400 0.000003482 -0.000000010 10 6 0.000000025 -0.000000059 0.000000113 11 6 0.000000231 -0.000000476 -0.000001824 12 6 0.000000050 -0.000001591 0.000001451 13 6 -0.000000016 0.000000178 -0.000000004 14 6 0.000000219 0.000001092 -0.000003136 15 6 0.000000410 -0.000001083 -0.000001870 16 6 0.000000185 -0.000001242 -0.000000384 17 6 -0.000000301 0.000001818 0.000000331 18 6 0.000000266 -0.000001023 -0.000001698 19 6 0.000000176 -0.000001053 -0.000000502 20 6 -0.000000293 0.000002060 0.000000319 21 6 -0.000000213 -0.000002246 0.000004227 22 6 0.000000601 -0.000002798 -0.000002123 23 6 -0.000000059 0.000000627 -0.000000164 24 6 0.000000154 -0.000000100 -0.000001286 25 6 -0.000000663 0.000000066 0.000005674 26 6 0.000000276 -0.000000942 -0.000001506 27 6 -0.000000133 0.000001704 -0.000000749 28 6 0.000000137 -0.000000037 -0.000001168 29 6 -0.000000272 0.000002624 -0.000000399 30 6 -0.000000119 0.000001778 -0.000000644 31 6 -0.000000397 0.000002668 -0.000000235 32 1 0.000000451 -0.000001614 -0.000002298 33 1 0.000000035 -0.000001632 0.000001554 34 1 0.000000245 -0.000002874 0.000001001 35 1 0.000000022 0.000002236 -0.000002698 36 1 0.000000164 0.000001516 -0.000003183 37 1 0.000000407 0.000000728 -0.000004467 38 1 -0.000000422 0.000001614 0.000001947 39 1 -0.000000441 0.000002929 0.000000705 40 1 0.000000367 -0.000002177 -0.000000841 41 1 -0.000000484 0.000003347 0.000000592 42 1 0.000000018 -0.000003609 0.000003838 43 1 0.000000734 -0.000003796 -0.000002295 44 1 -0.000000871 0.000001053 0.000006650 45 1 0.000000515 -0.000002322 -0.000001932 46 1 -0.000000223 0.000002369 -0.000000576 47 1 0.000000235 -0.000000710 -0.000001333 48 1 -0.000000509 0.000004015 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006650 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -4.55D-13 DEPred=-7.40D-12 R= 6.15D-02 Trust test= 6.15D-02 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00236 0.00270 0.00325 0.00528 Eigenvalues --- 0.00708 0.00963 0.01406 0.01428 0.01476 Eigenvalues --- 0.01743 0.01758 0.01925 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02268 0.02403 Eigenvalues --- 0.02445 0.02623 0.02927 0.03762 0.04371 Eigenvalues --- 0.04807 0.04910 0.05327 0.05503 0.05593 Eigenvalues --- 0.05622 0.05799 0.05880 0.06460 0.07131 Eigenvalues --- 0.07956 0.08325 0.08363 0.09405 0.12611 Eigenvalues --- 0.14077 0.14901 0.15617 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16025 Eigenvalues --- 0.16037 0.16068 0.16137 0.16385 0.17080 Eigenvalues --- 0.17840 0.18889 0.19452 0.20062 0.21981 Eigenvalues --- 0.22438 0.22751 0.22981 0.23934 0.23996 Eigenvalues --- 0.24240 0.24342 0.24853 0.24945 0.24994 Eigenvalues --- 0.25096 0.25591 0.25769 0.26139 0.26341 Eigenvalues --- 0.27529 0.28168 0.28644 0.28887 0.30456 Eigenvalues --- 0.31267 0.31837 0.33511 0.34294 0.34434 Eigenvalues --- 0.34541 0.34687 0.34707 0.34844 0.35115 Eigenvalues --- 0.35365 0.35435 0.35460 0.35537 0.35622 Eigenvalues --- 0.35665 0.35675 0.35761 0.35928 0.36136 Eigenvalues --- 0.36392 0.40697 0.41146 0.41414 0.41465 Eigenvalues --- 0.42048 0.42608 0.43814 0.44334 0.45244 Eigenvalues --- 0.45644 0.46199 0.46328 0.46933 0.47111 Eigenvalues --- 0.47179 0.48139 0.48756 0.49478 0.50527 Eigenvalues --- 0.51227 0.53057 0.53693 0.54966 0.59422 Eigenvalues --- 0.62709 0.63411 1.25510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.85131348D-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: 0.62387 0.37613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 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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=-2.358364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779743 2.571915 2 9 0 -3.577713 -1.139377 1.743043 3 9 0 -7.049496 -1.127888 -1.420576 4 8 0 -0.882475 0.274263 -1.279843 5 7 0 -2.122203 2.064593 0.712257 6 7 0 1.551519 -1.020709 0.240344 7 7 0 -1.799304 2.770922 -0.407628 8 7 0 -3.447531 3.818516 0.734525 9 7 0 8.667948 0.997587 -1.656683 10 6 0 -1.573668 -0.217523 -0.146144 11 6 0 -0.893197 -1.575572 0.259524 12 6 0 -1.443140 0.809669 1.014598 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817704 -2.546637 -0.933209 15 6 0 0.479843 -1.401610 0.870014 16 6 0 -3.987539 -0.910940 0.464907 17 6 0 -3.547698 -0.259337 -1.777333 18 6 0 2.666004 -0.992335 1.062349 19 6 0 -5.327030 -1.140651 0.184134 20 6 0 -4.884640 -0.475749 -2.111484 21 6 0 -3.105097 2.705769 1.373531 22 6 0 2.426251 -1.373271 2.361508 23 6 0 -5.752017 -0.913003 -1.119121 24 6 0 3.961064 -0.571656 0.497225 25 6 0 -2.625349 3.807706 -0.347586 26 6 0 5.140635 -0.577290 1.264789 27 6 0 4.032762 -0.150763 -0.843137 28 6 0 6.350606 -0.175352 0.717313 29 6 0 5.237997 0.253145 -1.402093 30 6 0 6.408466 0.244200 -0.624153 31 6 0 7.654375 0.659504 -1.193629 32 1 0 -1.532751 -2.017328 1.027979 33 1 0 -0.384686 1.023919 1.175166 34 1 0 -1.874322 0.421567 1.936262 35 1 0 -0.168713 -2.145023 -1.712407 36 1 0 -1.810740 -2.717943 -1.355527 37 1 0 -0.414580 -3.508322 -0.604840 38 1 0 -1.072684 1.231627 -1.347243 39 1 0 -2.850943 0.074016 -2.536567 40 1 0 -6.007273 -1.483051 0.954146 41 1 0 -5.250568 -0.311561 -3.118363 42 1 0 -3.526914 2.336719 2.297550 43 1 0 3.115758 -1.435864 3.190191 44 1 0 -2.626831 4.576632 -1.107672 45 1 0 5.120041 -0.900918 2.299514 46 1 0 3.128133 -0.144117 -1.438747 47 1 0 7.251975 -0.185263 1.320031 48 1 0 5.279294 0.576157 -2.436553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154489 3.666940 6.246530 2.951385 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820583 7 N 6.013149 4.804016 6.617500 2.799043 1.362831 8 N 7.242615 5.061102 6.487336 4.816526 2.198463 9 N 9.384205 12.887240 15.862264 9.585186 11.098546 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742030 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951303 14 C 3.921294 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691599 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043812 3.891665 6.169460 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188591 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228138 6.633414 25 C 7.157677 5.454480 6.714497 4.048695 2.101158 26 C 4.723067 8.749530 12.494545 6.593797 7.748139 27 C 4.999944 8.098458 11.140227 4.952870 6.723886 28 C 6.100916 10.027611 13.602964 7.517197 8.763895 29 C 6.319805 9.462967 12.364873 6.121730 7.869204 30 C 6.794745 10.355756 13.551150 7.320427 8.824519 31 C 8.222122 11.748184 14.813849 8.545973 10.059232 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336382 3.898430 7.469126 2.614737 2.077559 34 H 3.494538 2.318495 6.360157 3.368797 2.063774 35 H 4.399913 4.957090 6.961674 2.559201 5.236027 36 H 4.789104 3.900667 5.475132 3.133800 5.219712 37 H 3.803862 4.596724 7.096056 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604805 4.775309 5.486932 42 H 5.952687 3.520412 6.183571 4.903521 2.135513 43 H 2.455643 6.854538 11.166307 6.236314 6.769755 44 H 8.089635 6.457826 7.224917 4.645730 3.142791 45 H 4.451920 8.718798 12.727459 7.086822 7.985219 46 H 4.934441 7.488839 10.225081 4.035501 6.088616 47 H 6.797086 10.879863 14.592175 8.552181 9.659527 48 H 7.142884 9.942769 12.487396 6.276665 8.180013 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975157 2.262437 0.000000 9 N 7.636477 10.689631 12.667294 0.000000 10 C 3.249811 3.008337 4.536139 10.423479 0.000000 11 C 2.506966 4.489781 5.987189 10.085062 1.572228 12 C 3.594125 2.448692 3.626180 10.459691 1.555469 13 C 4.698941 3.474846 4.471564 11.875832 1.542525 14 C 3.052687 5.432882 7.086078 10.151971 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767815 12.973240 2.584760 17 C 5.536490 3.757053 4.790444 12.280733 2.561117 18 C 1.385126 6.021787 7.786339 6.883040 4.476116 19 C 6.879825 5.300514 5.331865 14.276557 3.879301 20 C 6.874025 4.792004 5.348436 13.640022 3.858987 21 C 6.070818 2.209495 1.328079 12.276183 3.633225 22 C 2.321377 6.534353 8.006438 7.792663 4.860393 23 C 7.429764 5.449905 5.579778 14.555916 4.346145 24 C 2.464456 6.721118 8.614941 5.408936 5.583242 25 C 6.411355 1.326979 1.359067 11.711065 4.165222 26 C 3.758705 7.884812 9.662344 4.843260 6.870374 27 C 2.843819 6.537500 8.613883 4.844121 5.649984 28 C 4.896260 8.738824 10.580868 3.518766 7.971289 29 C 4.232070 7.540011 9.628884 3.519030 6.942458 30 C 5.092866 8.590617 10.571774 2.595952 8.009753 31 C 6.490319 9.718432 11.702540 1.164495 9.328621 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967033 2.749255 4.169527 9.485264 2.168114 34 H 4.085669 3.319476 3.931720 11.152601 2.198919 35 H 2.834874 5.341141 7.232006 9.379001 2.853477 36 H 4.090501 5.570125 7.054977 11.121995 2.787635 37 H 3.281479 6.433138 8.042092 10.193228 3.518983 38 H 3.805245 1.944295 4.082359 9.748355 1.947732 39 H 5.318959 3.593275 5.007718 11.589306 2.725903 40 H 7.606485 6.136589 5.891275 15.110661 4.740153 41 H 7.619199 5.362929 5.929015 14.056154 4.728903 42 H 6.426111 3.239005 2.155242 12.889681 4.038683 43 H 3.364639 7.402647 8.758742 7.761487 5.882704 44 H 7.113788 2.106051 2.154526 11.860986 5.001761 45 H 4.121757 8.287844 9.905833 5.643000 7.159190 46 H 2.464441 5.817241 7.979030 5.660436 4.876796 47 H 5.861646 9.677267 11.439078 3.502133 8.946658 48 H 4.859225 7.683755 9.834943 3.502681 7.269043 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601888 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632361 6.185607 26 C 6.197924 6.732930 8.383767 6.649160 4.749562 27 C 5.245095 5.861665 7.107513 5.410669 4.137964 28 C 7.392081 7.861368 9.489649 7.728640 5.999407 29 C 6.610349 7.126549 8.378415 6.688059 5.526366 30 C 7.576724 8.040707 9.494708 7.752536 6.331651 31 C 8.953670 9.362883 10.795445 9.062189 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656370 5.730186 3.432541 5.424090 7.066326 42 H 5.137707 2.884434 3.975277 6.451727 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351486 7.021542 45 H 6.385589 6.903076 8.649332 6.958139 4.881147 46 H 4.593940 5.274954 6.268569 4.647289 3.731636 47 H 8.330755 8.757180 10.470471 8.704763 6.895201 48 H 7.070956 7.560165 8.627227 7.013221 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349218 6.861372 4.598544 5.043229 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310773 9.222855 25 C 4.978084 4.408599 7.281945 5.662865 5.154000 26 C 9.169225 9.211012 2.517348 10.538369 10.579021 27 C 8.161745 7.638579 2.491415 9.467887 9.013012 28 C 10.367354 10.208170 3.789828 11.729589 11.589784 29 C 9.484266 8.808625 3.773571 10.773977 10.173608 30 C 10.516526 10.035366 4.287112 11.844535 11.413357 31 C 11.863861 11.254840 5.718553 13.177848 12.623714 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658513 5.485825 5.770673 34 H 2.899335 4.129722 4.835019 4.175126 5.123616 35 H 4.565861 3.870086 4.130808 5.586937 5.018537 36 H 3.364178 3.039685 5.372624 4.150024 3.879145 37 H 4.544974 4.663375 4.312738 5.510037 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757398 4.831626 7.138667 4.449612 5.403053 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868389 4.968203 7.983514 6.453462 5.624224 45 H 9.290527 9.600104 2.749769 10.661782 10.942181 46 H 7.405721 6.685404 2.681141 8.666984 8.047800 47 H 11.295332 11.235306 4.663571 12.666271 12.615749 48 H 9.823651 8.890918 4.640233 11.059365 10.223392 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838371 2.544364 9.852565 0.000000 25 C 2.099205 7.726601 5.714578 7.954455 0.000000 26 C 8.875946 3.033853 11.155519 1.407329 9.063026 27 C 8.001402 3.787500 9.818303 1.406721 7.761797 28 C 9.906654 4.420288 12.263364 2.432160 9.877576 29 C 9.128345 4.971502 11.055333 2.432748 8.693624 30 C 10.027859 5.233395 12.225443 2.812985 9.715187 31 C 11.249167 6.641118 13.498506 4.244442 10.784233 32 H 4.989923 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880115 6.150095 4.678783 3.884432 34 H 2.655005 4.679445 5.113997 6.091720 4.152822 35 H 6.455660 4.891443 5.748317 4.940953 6.582763 36 H 6.208041 5.794531 4.341355 6.430627 6.653091 37 H 7.054627 4.629037 5.957214 5.383755 7.647087 38 H 3.702217 5.725633 5.152440 5.656192 3.169584 39 H 4.720125 7.344015 3.376327 7.484934 4.333932 40 H 5.113191 8.550850 2.165306 10.020337 6.412801 41 H 5.821033 9.491562 2.147126 9.899207 5.615811 42 H 1.080712 7.014862 5.213963 8.232231 3.158063 43 H 7.691061 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542259 6.316883 8.513573 1.081195 45 H 9.028761 2.735592 11.396879 2.167922 9.442951 46 H 7.408368 4.055293 8.919103 2.150477 7.064707 47 H 10.753134 5.077761 13.250769 3.414148 10.783611 48 H 9.452513 5.912826 11.209061 3.415005 8.791477 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753354 4.996727 6.856532 6.233051 7.070532 34 H 7.117459 6.553340 8.336162 7.858630 8.671319 35 H 6.285750 4.731289 7.230813 5.922838 7.081805 36 H 7.731111 6.403084 8.795965 7.649460 8.767243 37 H 6.553387 5.577530 7.656665 6.836364 7.786897 38 H 6.978555 5.313258 7.832446 6.386324 7.580598 39 H 8.873547 7.092505 9.763115 8.170072 9.456371 40 H 11.188957 10.286278 12.429132 11.619911 12.634278 41 H 11.280946 9.559431 12.219582 10.643048 11.935787 42 H 9.202416 8.555711 10.313731 9.739215 10.565356 43 H 2.923090 4.331296 4.262424 5.333453 5.311663 44 H 9.618992 8.171195 10.320188 8.979685 10.031966 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388712 3.254059 0.000000 34 H 10.032392 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737043 4.549334 1.775347 37 H 9.100851 2.477795 4.869346 4.902252 1.773624 38 H 8.747141 4.050809 2.622791 3.475662 3.514580 39 H 10.606978 4.337896 4.556501 4.591381 3.577392 40 H 13.994431 4.506911 6.160133 4.655470 6.452712 41 H 13.083773 5.824427 6.625308 6.122560 5.582432 42 H 11.833114 4.954415 3.585636 2.555268 6.887908 43 H 6.648871 5.159641 4.729055 5.470218 5.943578 44 H 11.002475 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938954 7.127554 6.753830 46 H 4.603559 5.596203 4.531749 6.060960 3.866226 47 H 2.682171 8.978484 7.733156 9.167186 8.252451 48 H 2.681942 8.070508 6.732435 8.385681 6.132698 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793017 2.499071 4.304686 42 H 6.468371 7.230145 4.530893 5.380097 4.748427 43 H 6.824783 5.582171 6.726579 8.406962 9.393179 44 H 7.344268 8.397225 3.696191 4.729219 7.238663 45 H 8.043422 6.772434 7.496427 9.374154 11.223457 46 H 5.569917 4.956218 4.421301 6.082938 9.538046 47 H 9.782939 8.574610 8.855613 10.817095 13.327632 48 H 7.892294 7.242814 6.477952 8.146343 11.963435 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691182 0.000000 44 H 5.900958 4.174074 9.359437 0.000000 45 H 11.715385 9.233207 2.257570 10.080996 0.000000 46 H 8.547033 8.025217 4.805813 7.450818 4.302911 47 H 13.267588 11.113073 4.708482 11.232105 2.452895 48 H 10.589188 10.151877 6.355263 8.959718 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275511177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003384 -0.000002196 2 9 0.000000475 -0.000002873 -0.000000753 3 9 0.000000002 0.000000835 -0.000000176 4 8 -0.000000254 0.000001548 0.000000639 5 7 -0.000000029 -0.000001398 0.000003127 6 7 0.000000364 -0.000000116 -0.000001344 7 7 -0.000000465 0.000000358 0.000004024 8 7 -0.000000356 -0.000001517 0.000005639 9 7 -0.000000283 0.000003516 -0.000000064 10 6 0.000000063 -0.000000018 0.000000046 11 6 0.000000225 -0.000000551 -0.000001854 12 6 0.000000036 -0.000001619 0.000001438 13 6 0.000000085 0.000000202 0.000000019 14 6 0.000000208 0.000001096 -0.000003127 15 6 0.000000508 -0.000001016 -0.000001927 16 6 0.000000122 -0.000001266 -0.000000308 17 6 -0.000000385 0.000001833 0.000000216 18 6 0.000000106 -0.000001021 -0.000001884 19 6 0.000000127 -0.000001054 -0.000000564 20 6 -0.000000302 0.000002048 0.000000377 21 6 -0.000000389 -0.000002083 0.000004261 22 6 0.000000677 -0.000002742 -0.000002181 23 6 -0.000000078 0.000000630 -0.000000209 24 6 0.000000128 -0.000000103 -0.000001256 25 6 -0.000000739 -0.000000016 0.000005807 26 6 0.000000255 -0.000000928 -0.000001533 27 6 -0.000000113 0.000001684 -0.000000701 28 6 0.000000169 0.000000034 -0.000001328 29 6 -0.000000160 0.000002609 -0.000000332 30 6 0.000000010 0.000001807 -0.000000687 31 6 -0.000000763 0.000002550 -0.000000064 32 1 0.000000423 -0.000001625 -0.000002271 33 1 0.000000059 -0.000001641 0.000001542 34 1 0.000000220 -0.000002891 0.000001046 35 1 0.000000027 0.000002242 -0.000002696 36 1 0.000000147 0.000001514 -0.000003191 37 1 0.000000408 0.000000724 -0.000004463 38 1 -0.000000439 0.000001627 0.000001955 39 1 -0.000000436 0.000002935 0.000000710 40 1 0.000000376 -0.000002179 -0.000000839 41 1 -0.000000466 0.000003348 0.000000613 42 1 0.000000012 -0.000003640 0.000003880 43 1 0.000000732 -0.000003804 -0.000002271 44 1 -0.000000859 0.000001029 0.000006668 45 1 0.000000498 -0.000002311 -0.000001910 46 1 -0.000000220 0.000002345 -0.000000582 47 1 0.000000205 -0.000000697 -0.000001323 48 1 -0.000000518 0.000003980 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006668 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000049 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -2.73D-12 DEPred=-2.36D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00238 0.00291 0.00330 0.00536 Eigenvalues --- 0.00706 0.00963 0.01408 0.01424 0.01474 Eigenvalues --- 0.01740 0.01753 0.01922 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02105 0.02122 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02165 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02405 Eigenvalues --- 0.02445 0.02629 0.02924 0.03757 0.04494 Eigenvalues --- 0.04819 0.04936 0.05323 0.05505 0.05622 Eigenvalues --- 0.05637 0.05819 0.05868 0.06472 0.07136 Eigenvalues --- 0.07912 0.08333 0.08368 0.09408 0.12675 Eigenvalues --- 0.14149 0.14996 0.15702 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16025 Eigenvalues --- 0.16039 0.16075 0.16140 0.16431 0.17082 Eigenvalues --- 0.17840 0.18915 0.19556 0.20089 0.21990 Eigenvalues --- 0.22441 0.22765 0.23069 0.23980 0.24033 Eigenvalues --- 0.24233 0.24349 0.24852 0.24947 0.24997 Eigenvalues --- 0.25097 0.25602 0.25773 0.26152 0.26368 Eigenvalues --- 0.27598 0.28165 0.28627 0.28917 0.30573 Eigenvalues --- 0.31445 0.31855 0.33048 0.34317 0.34432 Eigenvalues --- 0.34540 0.34669 0.34713 0.34846 0.35113 Eigenvalues --- 0.35334 0.35435 0.35461 0.35537 0.35626 Eigenvalues --- 0.35662 0.35685 0.35714 0.35957 0.36146 Eigenvalues --- 0.36215 0.40713 0.41150 0.41430 0.41710 Eigenvalues --- 0.42064 0.42616 0.43823 0.44657 0.45227 Eigenvalues --- 0.45626 0.46226 0.46338 0.46863 0.47124 Eigenvalues --- 0.47178 0.48127 0.48810 0.49437 0.50689 Eigenvalues --- 0.51244 0.53167 0.53717 0.54989 0.59407 Eigenvalues --- 0.62493 0.63494 1.25567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.18672806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46038 0.53962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 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-0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D119 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.424615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779731 2.571918 2 9 0 -3.577715 -1.139382 1.743041 3 9 0 -7.049493 -1.127893 -1.420585 4 8 0 -0.882475 0.274270 -1.279838 5 7 0 -2.122209 2.064593 0.712264 6 7 0 1.551521 -1.020707 0.240343 7 7 0 -1.799309 2.770926 -0.407619 8 7 0 -3.447544 3.818512 0.734530 9 7 0 8.667953 0.997569 -1.656690 10 6 0 -1.573668 -0.217520 -0.146141 11 6 0 -0.893196 -1.575568 0.259525 12 6 0 -1.443144 0.809671 1.014603 13 6 0 -3.058500 -0.466903 -0.481500 14 6 0 -0.817701 -2.546632 -0.933209 15 6 0 0.479844 -1.401605 0.870015 16 6 0 -3.987539 -0.910943 0.464904 17 6 0 -3.547696 -0.259334 -1.777334 18 6 0 2.666006 -0.992330 1.062349 19 6 0 -5.327029 -1.140656 0.184128 20 6 0 -4.884637 -0.475747 -2.111488 21 6 0 -3.105109 2.705765 1.373535 22 6 0 2.426252 -1.373261 2.361509 23 6 0 -5.752014 -0.913005 -1.119127 24 6 0 3.961066 -0.571655 0.497224 25 6 0 -2.625358 3.807706 -0.347577 26 6 0 5.140637 -0.577284 1.264789 27 6 0 4.032766 -0.150772 -0.843142 28 6 0 6.350608 -0.175351 0.717312 29 6 0 5.238002 0.253130 -1.402099 30 6 0 6.408470 0.244191 -0.624158 31 6 0 7.654380 0.659490 -1.193634 32 1 0 -1.532748 -2.017326 1.027980 33 1 0 -0.384691 1.023922 1.175173 34 1 0 -1.874328 0.421566 1.936266 35 1 0 -0.168711 -2.145015 -1.712406 36 1 0 -1.810738 -2.717939 -1.355526 37 1 0 -0.414576 -3.508317 -0.604841 38 1 0 -1.072685 1.231634 -1.347236 39 1 0 -2.850940 0.074023 -2.536565 40 1 0 -6.007272 -1.483060 0.954138 41 1 0 -5.250563 -0.311558 -3.118366 42 1 0 -3.526927 2.336711 2.297552 43 1 0 3.115758 -1.435850 3.190193 44 1 0 -2.626840 4.576635 -1.107662 45 1 0 5.120040 -0.900905 2.299516 46 1 0 3.128138 -0.144130 -1.438753 47 1 0 7.251977 -0.185258 1.320031 48 1 0 5.279301 0.576135 -2.436561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665468 4.289583 6.325977 0.000000 5 N 5.154483 3.666940 6.246530 2.951384 0.000000 6 N 2.575302 5.346143 8.760571 3.148373 4.820589 7 N 6.013142 4.804016 6.617501 2.799044 1.362831 8 N 7.242609 5.061101 6.487332 4.816525 2.198463 9 N 9.384204 12.887246 15.862264 9.585189 11.098563 10 C 3.910772 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742025 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381259 4.152927 2.433468 2.951302 14 C 3.921297 4.093939 6.409804 2.842857 5.066825 15 C 1.766446 4.158692 7.874813 3.047349 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282437 10.028671 4.436421 5.691603 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043808 3.891663 6.169457 4.229971 1.347023 22 C 1.723889 6.040266 10.205595 5.188587 5.935263 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662088 11.190165 5.228138 6.633423 25 C 7.157670 5.454480 6.714496 4.048694 2.101158 26 C 4.723067 8.749533 12.494545 6.593795 7.748144 27 C 4.999944 8.098464 11.140228 4.952874 6.723902 28 C 6.100915 10.027615 13.602964 7.517197 8.763904 29 C 6.319805 9.462973 12.364873 6.121734 7.869221 30 C 6.794745 10.355761 13.551150 7.320430 8.824533 31 C 8.222122 11.748189 14.813848 8.545976 10.059247 32 H 2.777828 2.337517 6.100904 3.316668 4.136327 33 H 3.336375 3.898430 7.469126 2.614737 2.077559 34 H 3.494534 2.318496 6.360157 3.368797 2.063774 35 H 4.399916 4.957088 6.961670 2.559202 5.236028 36 H 4.789106 3.900663 5.475128 3.133802 5.219711 37 H 3.803867 4.596722 7.096053 3.870725 5.975626 38 H 5.272795 4.631059 6.426117 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343997 3.879215 40 H 6.968395 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604805 4.775309 5.486931 42 H 5.952683 3.520409 6.183566 4.903520 2.135514 43 H 2.455643 6.854541 11.166308 6.236310 6.769752 44 H 8.089628 6.457826 7.224916 4.645729 3.142791 45 H 4.451919 8.718800 12.727459 7.086818 7.985219 46 H 4.934441 7.488844 10.225081 4.035508 6.088635 47 H 6.797085 10.879867 14.592175 8.552180 9.659533 48 H 7.142884 9.942776 12.487396 6.276672 8.180034 6 7 8 9 10 6 N 0.000000 7 N 5.101412 0.000000 8 N 6.975164 2.262437 0.000000 9 N 7.636477 10.689647 12.667317 0.000000 10 C 3.249814 3.008338 4.536138 10.423483 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594131 2.448692 3.626180 10.459704 1.555469 13 C 4.698942 3.474847 4.471562 11.875835 1.542525 14 C 3.052685 5.432884 7.086077 10.151966 2.572105 15 C 1.300024 4.923100 6.533939 8.898618 2.579059 16 C 5.544696 4.371019 4.767812 12.973244 2.584760 17 C 5.536490 3.757053 4.790440 12.280734 2.561117 18 C 1.385126 6.021789 7.786345 6.883040 4.476116 19 C 6.879826 5.300515 5.331862 14.276560 3.879301 20 C 6.874025 4.792004 5.348431 13.640022 3.858987 21 C 6.070825 2.209495 1.328079 12.276204 3.633224 22 C 2.321377 6.534350 8.006438 7.792663 4.860392 23 C 7.429764 5.449906 5.579775 14.555917 4.346145 24 C 2.464456 6.721125 8.614952 5.408936 5.583245 25 C 6.411361 1.326979 1.359067 11.711086 4.165222 26 C 3.758705 7.884815 9.662352 4.843259 6.870375 27 C 2.843819 6.537516 8.613902 4.844120 5.649989 28 C 4.896260 8.738831 10.580880 3.518766 7.971291 29 C 4.232070 7.540029 9.628907 3.519030 6.942463 30 C 5.092866 8.590630 10.571793 2.595952 8.009757 31 C 6.490319 9.718447 11.702562 1.164495 9.328626 32 H 3.335617 5.005932 6.148948 10.970476 2.149311 33 H 2.967041 2.749254 4.169528 9.485279 2.168114 34 H 4.085675 3.319476 3.931720 11.152614 2.198919 35 H 2.834872 5.341143 7.232005 9.378997 2.853477 36 H 4.090499 5.570126 7.054974 11.121990 2.787636 37 H 3.281475 6.433139 8.042091 10.193219 3.518984 38 H 3.805247 1.944295 4.082358 9.748363 1.947732 39 H 5.318959 3.593275 5.007714 11.589307 2.725903 40 H 7.606486 6.136590 5.891273 15.110664 4.740153 41 H 7.619198 5.362929 5.929010 14.056152 4.728903 42 H 6.426118 3.239005 2.155242 12.889703 4.038682 43 H 3.364639 7.402643 8.758741 7.761486 5.882702 44 H 7.113793 2.106051 2.154526 11.861007 5.001761 45 H 4.121756 8.287842 9.905835 5.643000 7.159189 46 H 2.464441 5.817261 7.979053 5.660435 4.876803 47 H 5.861646 9.677271 11.439088 3.502133 8.946659 48 H 4.859225 7.683777 9.834971 3.502680 7.269051 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512469 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487160 5.952270 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853787 5.853061 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675479 6.175838 5.475026 22 C 3.934209 4.642367 6.243933 4.770241 2.452317 23 C 5.093897 5.107522 2.803675 5.201033 6.559838 24 C 4.962681 5.601896 7.088243 5.365006 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197924 6.732935 8.383768 6.649159 4.749562 27 C 5.245095 5.861678 7.107516 5.410664 4.137964 28 C 7.392081 7.861375 9.489651 7.728638 5.999407 29 C 6.610349 7.126563 8.378419 6.688054 5.526366 30 C 7.576723 8.040718 9.494711 7.752532 6.331651 31 C 8.953670 9.362895 10.795448 9.062185 7.744722 32 H 1.093024 2.828448 2.647690 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162747 35 H 2.176617 4.217930 3.561190 1.090703 2.764450 36 H 2.180662 4.265756 2.718087 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809427 3.776308 39 H 3.791047 3.890227 2.135176 3.684108 4.987625 40 H 5.161862 5.107987 3.433495 5.623603 6.488173 41 H 5.656370 5.730185 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975274 6.451725 5.662781 43 H 4.967902 5.528033 7.248563 5.805892 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385589 6.903076 8.649332 6.958139 4.881147 46 H 4.593940 5.274970 6.268573 4.647282 3.731637 47 H 8.330754 8.757186 10.470472 8.704761 6.895201 48 H 7.070956 7.560181 8.627231 7.013214 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680810 6.871038 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349214 6.861378 4.598541 5.043225 22 C 6.704294 7.352476 1.374921 8.056579 8.617559 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955909 7.851921 1.474285 9.310774 9.222854 25 C 4.978084 4.408597 7.281949 5.662864 5.153998 26 C 9.169227 9.211011 2.517348 10.538370 10.579020 27 C 8.161748 7.638580 2.491415 9.467889 9.013012 28 C 10.367356 10.208169 3.789828 11.729591 11.589783 29 C 9.484270 8.808627 3.773571 10.773980 10.173609 30 C 10.516529 10.035367 4.287112 11.844538 11.413357 31 C 11.863864 11.254840 5.718552 13.177850 12.623714 32 H 2.750842 3.875607 4.322191 3.984621 4.844365 33 H 4.150746 4.513163 3.658518 5.485825 5.770673 34 H 2.899335 4.129722 4.835025 4.175126 5.123616 35 H 4.565858 3.870083 4.130808 5.586933 5.018533 36 H 3.364174 3.039685 5.372623 4.150020 3.879144 37 H 4.544972 4.663375 4.312736 5.510035 5.607843 38 H 4.046092 2.921241 4.972919 5.106103 4.246199 39 H 3.357207 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687824 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757395 4.831622 7.138674 4.449608 5.403048 43 H 7.626241 8.394173 2.219619 8.966841 9.645514 44 H 5.868388 4.968202 7.983517 6.453461 5.624222 45 H 9.290527 9.600102 2.749769 10.661783 10.942179 46 H 7.405725 6.685406 2.681141 8.666987 8.047801 47 H 11.295334 11.235305 4.663571 12.666272 12.615748 48 H 9.823656 8.890920 4.640233 11.059368 10.223393 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838382 2.544364 9.852566 0.000000 25 C 2.099205 7.726599 5.714577 7.954463 0.000000 26 C 8.875954 3.033852 11.155519 1.407329 9.063032 27 C 8.001420 3.787500 9.818304 1.406721 7.761814 28 C 9.906666 4.420288 12.263364 2.432160 9.877586 29 C 9.128366 4.971502 11.055334 2.432748 8.693645 30 C 10.027876 5.233395 12.225444 2.812985 9.715204 31 C 11.249186 6.641118 13.498507 4.244441 10.784252 32 H 4.989921 4.226914 4.861254 5.705582 6.084156 33 H 3.204468 3.880113 6.150095 4.678792 3.884432 34 H 2.655005 4.679446 5.113997 6.091728 4.152822 35 H 6.455659 4.891444 5.748313 4.940951 6.582763 36 H 6.208038 5.794531 4.341351 6.430625 6.653091 37 H 7.054626 4.629039 5.957212 5.383751 7.647087 38 H 3.702216 5.725629 5.152440 5.656195 3.169584 39 H 4.720122 7.344013 3.376327 7.484933 4.333930 40 H 5.113188 8.550852 2.165306 10.020340 6.412801 41 H 5.821029 9.491561 2.147126 9.899205 5.615809 42 H 1.080712 7.014865 5.213958 8.232243 3.158063 43 H 7.691061 1.079840 9.873247 2.951858 8.542314 44 H 3.144079 8.542256 6.316882 8.513581 1.081195 45 H 9.028764 2.735591 11.396879 2.167922 9.442951 46 H 7.408389 4.055293 8.919105 2.150477 7.064728 47 H 10.753144 5.077760 13.250769 3.414148 10.783618 48 H 9.452538 5.912826 11.209063 3.415005 8.791504 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101647 7.543429 8.420627 33 H 5.753359 4.996742 6.856540 6.233068 7.070545 34 H 7.117465 6.553353 8.336169 7.858644 8.671330 35 H 6.285750 4.731283 7.230811 5.922833 7.081801 36 H 7.731110 6.403079 8.795964 7.649455 8.767240 37 H 6.553385 5.577521 7.656661 6.836354 7.786889 38 H 6.978555 5.313266 7.832448 6.386333 7.580605 39 H 8.873545 7.092506 9.763114 8.170073 9.456370 40 H 11.188959 10.286281 12.429135 11.619914 12.634281 41 H 11.280944 9.559430 12.219580 10.643047 11.935786 42 H 9.202425 8.555729 10.313744 9.739236 10.565375 43 H 2.923089 4.331296 4.262423 5.333453 5.311663 44 H 9.618997 8.171212 10.320197 8.979706 10.031982 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388726 3.254058 0.000000 34 H 10.032405 2.624853 1.777952 0.000000 35 H 8.326772 3.063759 4.292660 4.775906 0.000000 36 H 10.050955 2.499848 4.737043 4.549333 1.775347 37 H 9.100843 2.477795 4.869346 4.902252 1.773623 38 H 8.747148 4.050809 2.622791 3.475662 3.514581 39 H 10.606978 4.337897 4.556501 4.591381 3.577391 40 H 13.994434 4.506912 6.160133 4.655470 6.452708 41 H 13.083772 5.824429 6.625307 6.122560 5.582429 42 H 11.833135 4.954412 3.585637 2.555268 6.887906 43 H 6.648871 5.159641 4.729052 5.470218 5.943580 44 H 11.002495 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938954 7.127557 6.753831 46 H 4.603559 5.596203 4.531768 6.060975 3.866218 47 H 2.682171 8.978483 7.733162 9.167192 8.252450 48 H 2.681942 8.070508 6.732454 8.385696 6.132691 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017950 4.842664 0.000000 39 H 3.204985 4.743479 2.432439 0.000000 40 H 4.946754 6.149011 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468367 7.230143 4.530892 5.380093 4.748423 43 H 6.824785 5.582174 6.726574 8.406960 9.393182 44 H 7.344268 8.397225 3.696190 4.729217 7.238663 45 H 8.043422 6.772434 7.496424 9.374151 11.223459 46 H 5.569911 4.956206 4.421314 6.082940 9.538049 47 H 9.782938 8.574607 8.855613 10.817093 13.327635 48 H 7.892288 7.242802 6.477965 8.146345 11.963438 41 42 43 44 45 41 H 0.000000 42 H 6.270280 0.000000 43 H 10.538373 7.691184 0.000000 44 H 5.900956 4.174074 9.359433 0.000000 45 H 11.715383 9.233212 2.257569 10.080995 0.000000 46 H 8.547032 8.025237 4.805813 7.450839 4.302911 47 H 13.267585 11.113085 4.708481 11.232112 2.452895 48 H 10.589188 10.151901 6.355263 8.959745 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2274281829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1635 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2836 2541. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000746 -0.000003296 -0.000002486 2 9 0.000000427 -0.000002852 -0.000000855 3 9 -0.000000143 0.000000817 -0.000000216 4 8 -0.000000281 0.000001553 0.000000624 5 7 -0.000000278 -0.000001231 0.000003262 6 7 0.000000054 -0.000000124 -0.000001554 7 7 -0.000000496 0.000000184 0.000004151 8 7 -0.000000503 -0.000001477 0.000005816 9 7 -0.000000504 0.000003451 0.000000040 10 6 -0.000000031 -0.000000084 0.000000144 11 6 0.000000262 -0.000000455 -0.000001789 12 6 0.000000025 -0.000001551 0.000001449 13 6 -0.000000102 0.000000151 -0.000000001 14 6 0.000000214 0.000001095 -0.000003131 15 6 0.000000221 -0.000001135 -0.000001779 16 6 0.000000255 -0.000001212 -0.000000459 17 6 -0.000000192 0.000001806 0.000000476 18 6 0.000000402 -0.000001052 -0.000001507 19 6 0.000000253 -0.000001050 -0.000000448 20 6 -0.000000288 0.000002075 0.000000266 21 6 -0.000000067 -0.000002430 0.000004237 22 6 0.000000557 -0.000002828 -0.000002025 23 6 -0.000000052 0.000000618 -0.000000106 24 6 0.000000182 -0.000000086 -0.000001300 25 6 -0.000000603 0.000000090 0.000005568 26 6 0.000000330 -0.000000948 -0.000001457 27 6 -0.000000137 0.000001719 -0.000000814 28 6 0.000000113 -0.000000069 -0.000001062 29 6 -0.000000348 0.000002627 -0.000000462 30 6 -0.000000208 0.000001752 -0.000000601 31 6 -0.000000094 0.000002765 -0.000000377 32 1 0.000000487 -0.000001601 -0.000002328 33 1 0.000000008 -0.000001632 0.000001558 34 1 0.000000267 -0.000002855 0.000000962 35 1 0.000000019 0.000002229 -0.000002703 36 1 0.000000179 0.000001518 -0.000003179 37 1 0.000000405 0.000000728 -0.000004473 38 1 -0.000000401 0.000001609 0.000001923 39 1 -0.000000446 0.000002926 0.000000696 40 1 0.000000358 -0.000002176 -0.000000849 41 1 -0.000000500 0.000003351 0.000000564 42 1 0.000000036 -0.000003569 0.000003784 43 1 0.000000727 -0.000003793 -0.000002325 44 1 -0.000000876 0.000001081 0.000006630 45 1 0.000000512 -0.000002312 -0.000001941 46 1 -0.000000238 0.000002360 -0.000000594 47 1 0.000000247 -0.000000698 -0.000001329 48 1 -0.000000501 0.000004010 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001813 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 0.000000030 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= 3.14D-11 DEPred=-3.42D-12 R=-9.16D+00 Trust test=-9.16D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00237 0.00272 0.00324 0.00532 Eigenvalues --- 0.00706 0.00964 0.01410 0.01425 0.01475 Eigenvalues --- 0.01744 0.01760 0.01922 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02403 Eigenvalues --- 0.02445 0.02633 0.02926 0.03761 0.04423 Eigenvalues --- 0.04812 0.04917 0.05326 0.05503 0.05598 Eigenvalues --- 0.05621 0.05810 0.05885 0.06473 0.07138 Eigenvalues --- 0.07956 0.08326 0.08368 0.09406 0.12633 Eigenvalues --- 0.14084 0.14911 0.15634 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16026 Eigenvalues --- 0.16038 0.16070 0.16139 0.16392 0.17089 Eigenvalues --- 0.17838 0.18898 0.19516 0.20066 0.21981 Eigenvalues --- 0.22441 0.22748 0.23008 0.23958 0.23995 Eigenvalues --- 0.24238 0.24346 0.24857 0.24952 0.24994 Eigenvalues --- 0.25097 0.25590 0.25769 0.26154 0.26354 Eigenvalues --- 0.27604 0.28206 0.28675 0.28904 0.30517 Eigenvalues --- 0.31347 0.31812 0.33403 0.34317 0.34434 Eigenvalues --- 0.34542 0.34689 0.34713 0.34843 0.35126 Eigenvalues --- 0.35362 0.35435 0.35461 0.35536 0.35623 Eigenvalues --- 0.35665 0.35679 0.35747 0.35941 0.36140 Eigenvalues --- 0.36298 0.40736 0.41154 0.41416 0.41516 Eigenvalues --- 0.42062 0.42616 0.43886 0.44401 0.45249 Eigenvalues --- 0.45635 0.46207 0.46325 0.46917 0.47117 Eigenvalues --- 0.47180 0.48124 0.48819 0.49472 0.50562 Eigenvalues --- 0.51233 0.53077 0.53697 0.54995 0.59424 Eigenvalues --- 0.62769 0.63395 1.25538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.71484311D-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: 0.80782 0.19218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 -0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 -0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 -0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 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D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.058480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779742 2.571915 2 9 0 -3.577713 -1.139378 1.743043 3 9 0 -7.049496 -1.127888 -1.420578 4 8 0 -0.882475 0.274264 -1.279842 5 7 0 -2.122204 2.064593 0.712259 6 7 0 1.551519 -1.020709 0.240343 7 7 0 -1.799305 2.770923 -0.407626 8 7 0 -3.447533 3.818515 0.734527 9 7 0 8.667949 0.997584 -1.656684 10 6 0 -1.573668 -0.217523 -0.146144 11 6 0 -0.893197 -1.575571 0.259523 12 6 0 -1.443141 0.809669 1.014599 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546636 -0.933210 15 6 0 0.479843 -1.401610 0.870014 16 6 0 -3.987539 -0.910941 0.464907 17 6 0 -3.547698 -0.259336 -1.777333 18 6 0 2.666005 -0.992334 1.062348 19 6 0 -5.327030 -1.140652 0.184133 20 6 0 -4.884640 -0.475748 -2.111485 21 6 0 -3.105099 2.705768 1.373532 22 6 0 2.426251 -1.373270 2.361508 23 6 0 -5.752017 -0.913003 -1.119122 24 6 0 3.961065 -0.571656 0.497225 25 6 0 -2.625350 3.807706 -0.347583 26 6 0 5.140635 -0.577286 1.264790 27 6 0 4.032764 -0.150768 -0.843139 28 6 0 6.350605 -0.175349 0.717314 29 6 0 5.237999 0.253139 -1.402095 30 6 0 6.408467 0.244199 -0.624154 31 6 0 7.654376 0.659502 -1.193629 32 1 0 -1.532750 -2.017328 1.027978 33 1 0 -0.384687 1.023919 1.175168 34 1 0 -1.874323 0.421567 1.936263 35 1 0 -0.168713 -2.145021 -1.712407 36 1 0 -1.810740 -2.717942 -1.355527 37 1 0 -0.414580 -3.508321 -0.604841 38 1 0 -1.072684 1.231629 -1.347242 39 1 0 -2.850943 0.074018 -2.536566 40 1 0 -6.007273 -1.483053 0.954145 41 1 0 -5.250568 -0.311559 -3.118363 42 1 0 -3.526916 2.336718 2.297551 43 1 0 3.115758 -1.435863 3.190191 44 1 0 -2.626832 4.576633 -1.107669 45 1 0 5.120039 -0.900909 2.299516 46 1 0 3.128135 -0.144125 -1.438750 47 1 0 7.251974 -0.185256 1.320033 48 1 0 5.279297 0.576147 -2.436556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154488 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820584 7 N 6.013148 4.804016 6.617500 2.799043 1.362831 8 N 7.242614 5.061103 6.487336 4.816526 2.198463 9 N 9.384204 12.887241 15.862265 9.585186 11.098549 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742030 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951303 14 C 3.921295 4.093941 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691600 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043812 3.891665 6.169460 4.229972 1.347023 22 C 1.723888 6.040264 10.205595 5.188590 5.935265 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228138 6.633416 25 C 7.157676 5.454480 6.714497 4.048695 2.101158 26 C 4.723067 8.749530 12.494545 6.593796 7.748138 27 C 4.999944 8.098460 11.140228 4.952872 6.723891 28 C 6.100916 10.027611 13.602964 7.517196 8.763895 29 C 6.319805 9.462968 12.364874 6.121731 7.869208 30 C 6.794745 10.355757 13.551150 7.320428 8.824521 31 C 8.222122 11.748184 14.813849 8.545974 10.059235 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336381 3.898430 7.469126 2.614737 2.077559 34 H 3.494538 2.318495 6.360157 3.368797 2.063774 35 H 4.399913 4.957089 6.961674 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219712 37 H 3.803862 4.596723 7.096055 3.870724 5.975625 38 H 5.272799 4.631059 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879215 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952687 3.520412 6.183570 4.903521 2.135513 43 H 2.455643 6.854539 11.166308 6.236313 6.769755 44 H 8.089633 6.457826 7.224917 4.645729 3.142791 45 H 4.451920 8.718798 12.727459 7.086820 7.985216 46 H 4.934441 7.488841 10.225081 4.035504 6.088623 47 H 6.797086 10.879863 14.592174 8.552180 9.659525 48 H 7.142884 9.942771 12.487397 6.276668 8.180019 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689634 12.667298 0.000000 10 C 3.249812 3.008337 4.536139 10.423480 0.000000 11 C 2.506966 4.489780 5.987189 10.085062 1.572228 12 C 3.594126 2.448692 3.626180 10.459694 1.555469 13 C 4.698941 3.474846 4.471564 11.875833 1.542525 14 C 3.052687 5.432882 7.086078 10.151970 2.572105 15 C 1.300024 4.923099 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767815 12.973241 2.584760 17 C 5.536490 3.757053 4.790444 12.280734 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879825 5.300514 5.331866 14.276557 3.879301 20 C 6.874025 4.792004 5.348435 13.640022 3.858987 21 C 6.070819 2.209495 1.328079 12.276187 3.633225 22 C 2.321377 6.534353 8.006438 7.792663 4.860393 23 C 7.429764 5.449905 5.579778 14.555917 4.346145 24 C 2.464456 6.721119 8.614942 5.408936 5.583243 25 C 6.411356 1.326979 1.359067 11.711069 4.165222 26 C 3.758705 7.884811 9.662343 4.843260 6.870373 27 C 2.843819 6.537505 8.613889 4.844121 5.649986 28 C 4.896260 8.738824 10.580868 3.518766 7.971289 29 C 4.232071 7.540017 9.628890 3.519030 6.942459 30 C 5.092866 8.590619 10.571778 2.595952 8.009754 31 C 6.490319 9.718435 11.702544 1.164495 9.328622 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967035 2.749255 4.169527 9.485267 2.168114 34 H 4.085670 3.319476 3.931720 11.152603 2.198919 35 H 2.834874 5.341141 7.232006 9.379001 2.853477 36 H 4.090501 5.570125 7.054977 11.121994 2.787635 37 H 3.281478 6.433138 8.042092 10.193227 3.518983 38 H 3.805246 1.944295 4.082359 9.748357 1.947732 39 H 5.318959 3.593275 5.007717 11.589307 2.725903 40 H 7.606485 6.136589 5.891276 15.110662 4.740153 41 H 7.619199 5.362929 5.929015 14.056154 4.728903 42 H 6.426112 3.239005 2.155242 12.889685 4.038683 43 H 3.364639 7.402647 8.758742 7.761487 5.882704 44 H 7.113789 2.106051 2.154526 11.860990 5.001761 45 H 4.121757 8.287840 9.905829 5.643000 7.159189 46 H 2.464441 5.817249 7.979039 5.660435 4.876799 47 H 5.861646 9.677265 11.439076 3.502133 8.946657 48 H 4.859225 7.683762 9.834952 3.502681 7.269046 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475025 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197924 6.732930 8.383767 6.649161 4.749562 27 C 5.245095 5.861669 7.107514 5.410668 4.137964 28 C 7.392082 7.861369 9.489649 7.728640 5.999407 29 C 6.610349 7.126553 8.378417 6.688058 5.526366 30 C 7.576724 8.040709 9.494709 7.752535 6.331651 31 C 8.953670 9.362886 10.795446 9.062189 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656370 5.730186 3.432540 5.424090 7.066326 42 H 5.137707 2.884434 3.975277 6.451727 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351486 7.021542 45 H 6.385589 6.903074 8.649332 6.958141 4.881147 46 H 4.593940 5.274960 6.268571 4.647286 3.731636 47 H 8.330755 8.757179 10.470470 8.704764 6.895201 48 H 7.070956 7.560170 8.627229 7.013219 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349217 6.861373 4.598543 5.043229 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222855 25 C 4.978084 4.408599 7.281945 5.662865 5.154000 26 C 9.169225 9.211011 2.517348 10.538369 10.579021 27 C 8.161746 7.638580 2.491415 9.467888 9.013013 28 C 10.367354 10.208169 3.789828 11.729589 11.589783 29 C 9.484267 8.808626 3.773571 10.773978 10.173609 30 C 10.516526 10.035366 4.287112 11.844536 11.413358 31 C 11.863861 11.254840 5.718553 13.177848 12.623714 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899335 4.129722 4.835020 4.175125 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018536 36 H 3.364177 3.039685 5.372624 4.150023 3.879145 37 H 4.544973 4.663375 4.312738 5.510037 5.607844 38 H 4.046093 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757398 4.831626 7.138668 4.449612 5.403052 43 H 7.626240 8.394174 2.219619 8.966840 9.645515 44 H 5.868389 4.968203 7.983514 6.453462 5.624224 45 H 9.290526 9.600103 2.749769 10.661782 10.942180 46 H 7.405723 6.685406 2.681141 8.666985 8.047801 47 H 11.295331 11.235305 4.663571 12.666271 12.615748 48 H 9.823653 8.890919 4.640233 11.059366 10.223393 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838373 2.544364 9.852565 0.000000 25 C 2.099205 7.726601 5.714578 7.954456 0.000000 26 C 8.875945 3.033853 11.155519 1.407329 9.063025 27 C 8.001407 3.787500 9.818304 1.406721 7.761802 28 C 9.906655 4.420288 12.263364 2.432160 9.877576 29 C 9.128350 4.971503 11.055333 2.432748 8.693630 30 C 10.027862 5.233395 12.225443 2.812985 9.715190 31 C 11.249170 6.641118 13.498507 4.244442 10.784236 32 H 4.989923 4.226914 4.861253 5.705583 6.084157 33 H 3.204467 3.880115 6.150094 4.678784 3.884432 34 H 2.655005 4.679446 5.113996 6.091722 4.152822 35 H 6.455660 4.891443 5.748316 4.940953 6.582763 36 H 6.208041 5.794531 4.341354 6.430627 6.653091 37 H 7.054627 4.629037 5.957214 5.383755 7.647087 38 H 3.702217 5.725633 5.152440 5.656193 3.169584 39 H 4.720124 7.344015 3.376327 7.484934 4.333931 40 H 5.113191 8.550850 2.165306 10.020338 6.412802 41 H 5.821033 9.491562 2.147126 9.899207 5.615811 42 H 1.080712 7.014863 5.213963 8.232233 3.158063 43 H 7.691061 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542259 6.316883 8.513574 1.081195 45 H 9.028758 2.735592 11.396878 2.167922 9.442947 46 H 7.408376 4.055293 8.919105 2.150477 7.064715 47 H 10.753132 5.077761 13.250769 3.414148 10.783609 48 H 9.452521 5.912826 11.209062 3.415005 8.791486 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753353 4.996731 6.856533 6.233056 7.070535 34 H 7.117459 6.553344 8.336162 7.858634 8.671321 35 H 6.285751 4.731287 7.230813 5.922837 7.081804 36 H 7.731112 6.403082 8.795966 7.649458 8.767243 37 H 6.553388 5.577527 7.656666 6.836361 7.786895 38 H 6.978554 5.313261 7.832445 6.386327 7.580600 39 H 8.873546 7.092506 9.763115 8.170073 9.456371 40 H 11.188957 10.286279 12.429132 11.619912 12.634279 41 H 11.280945 9.559432 12.219582 10.643049 11.935788 42 H 9.202415 8.555716 10.313731 9.739220 10.565360 43 H 2.923089 4.331296 4.262424 5.333453 5.311663 44 H 9.618991 8.171200 10.320188 8.979691 10.031969 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388715 3.254059 0.000000 34 H 10.032395 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292658 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100849 2.477795 4.869346 4.902252 1.773624 38 H 8.747142 4.050809 2.622791 3.475662 3.514580 39 H 10.606979 4.337896 4.556501 4.591380 3.577392 40 H 13.994431 4.506911 6.160132 4.655470 6.452711 41 H 13.083773 5.824428 6.625308 6.122560 5.582431 42 H 11.833118 4.954415 3.585636 2.555268 6.887908 43 H 6.648871 5.159641 4.729055 5.470219 5.943579 44 H 11.002479 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864606 5.938951 7.127553 6.753832 46 H 4.603559 5.596203 4.531756 6.060966 3.866223 47 H 2.682171 8.978484 7.733155 9.167185 8.252452 48 H 2.681942 8.070508 6.732441 8.385685 6.132696 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793017 2.499071 4.304686 42 H 6.468371 7.230145 4.530893 5.380096 4.748427 43 H 6.824783 5.582171 6.726578 8.406962 9.393179 44 H 7.344267 8.397224 3.696190 4.729219 7.238664 45 H 8.043423 6.772437 7.496425 9.374153 11.223457 46 H 5.569915 4.956213 4.421306 6.082940 9.538047 47 H 9.782940 8.574611 8.855611 10.817094 13.327632 48 H 7.892292 7.242809 6.477957 8.146345 11.963436 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691182 0.000000 44 H 5.900958 4.174074 9.359436 0.000000 45 H 11.715385 9.233205 2.257570 10.080992 0.000000 46 H 8.547034 8.025224 4.805813 7.450826 4.302911 47 H 13.267587 11.113072 4.708481 11.232103 2.452895 48 H 10.589189 10.151884 6.355263 8.959726 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275160725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3223 2903. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2561 2109. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 -0.000003269 -0.000002517 2 9 0.000000428 -0.000002856 -0.000000851 3 9 -0.000000124 0.000000818 -0.000000214 4 8 -0.000000277 0.000001586 0.000000665 5 7 -0.000000207 -0.000001201 0.000003167 6 7 0.000000036 -0.000000108 -0.000001647 7 7 -0.000000527 0.000000170 0.000004287 8 7 -0.000000537 -0.000001419 0.000005787 9 7 -0.000000474 0.000003451 0.000000023 10 6 -0.000000063 -0.000000060 0.000000101 11 6 0.000000358 -0.000000495 -0.000001789 12 6 0.000000003 -0.000001511 0.000001423 13 6 -0.000000076 0.000000148 0.000000005 14 6 0.000000203 0.000001107 -0.000003106 15 6 0.000000194 -0.000001169 -0.000001684 16 6 0.000000281 -0.000001204 -0.000000439 17 6 -0.000000190 0.000001819 0.000000470 18 6 0.000000459 -0.000001060 -0.000001436 19 6 0.000000228 -0.000001058 -0.000000461 20 6 -0.000000283 0.000002078 0.000000259 21 6 -0.000000046 -0.000002483 0.000004213 22 6 0.000000514 -0.000002817 -0.000002045 23 6 -0.000000073 0.000000605 -0.000000111 24 6 0.000000179 -0.000000078 -0.000001323 25 6 -0.000000585 0.000000068 0.000005524 26 6 0.000000354 -0.000000932 -0.000001472 27 6 -0.000000113 0.000001724 -0.000000811 28 6 0.000000124 -0.000000022 -0.000001199 29 6 -0.000000250 0.000002625 -0.000000411 30 6 -0.000000185 0.000001739 -0.000000592 31 6 -0.000000257 0.000002724 -0.000000296 32 1 0.000000480 -0.000001603 -0.000002325 33 1 0.000000018 -0.000001649 0.000001546 34 1 0.000000266 -0.000002863 0.000000981 35 1 0.000000018 0.000002226 -0.000002705 36 1 0.000000170 0.000001512 -0.000003191 37 1 0.000000408 0.000000721 -0.000004478 38 1 -0.000000414 0.000001592 0.000001931 39 1 -0.000000463 0.000002934 0.000000689 40 1 0.000000355 -0.000002181 -0.000000850 41 1 -0.000000492 0.000003350 0.000000577 42 1 0.000000010 -0.000003581 0.000003821 43 1 0.000000736 -0.000003789 -0.000002322 44 1 -0.000000884 0.000001083 0.000006646 45 1 0.000000484 -0.000002321 -0.000001922 46 1 -0.000000257 0.000002354 -0.000000600 47 1 0.000000225 -0.000000699 -0.000001336 48 1 -0.000000505 0.000003994 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000029 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -1.91D-11 DEPred=-1.06D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00237 0.00288 0.00324 0.00533 Eigenvalues --- 0.00704 0.00963 0.01408 0.01428 0.01475 Eigenvalues --- 0.01743 0.01754 0.01926 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02105 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02404 Eigenvalues --- 0.02445 0.02630 0.02924 0.03758 0.04468 Eigenvalues --- 0.04813 0.04922 0.05326 0.05505 0.05618 Eigenvalues --- 0.05622 0.05820 0.05881 0.06481 0.07143 Eigenvalues --- 0.07922 0.08332 0.08373 0.09406 0.12643 Eigenvalues --- 0.14125 0.14944 0.15686 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16026 Eigenvalues --- 0.16041 0.16070 0.16140 0.16401 0.17111 Eigenvalues --- 0.17835 0.18899 0.19532 0.20081 0.21986 Eigenvalues --- 0.22442 0.22765 0.23037 0.23972 0.24002 Eigenvalues --- 0.24239 0.24354 0.24859 0.24988 0.25007 Eigenvalues --- 0.25096 0.25591 0.25774 0.26152 0.26366 Eigenvalues --- 0.27634 0.28200 0.28752 0.28930 0.30583 Eigenvalues --- 0.31237 0.31804 0.33137 0.34317 0.34432 Eigenvalues --- 0.34541 0.34670 0.34711 0.34843 0.35132 Eigenvalues --- 0.35380 0.35436 0.35461 0.35536 0.35622 Eigenvalues --- 0.35664 0.35683 0.35741 0.35945 0.36138 Eigenvalues --- 0.36229 0.40749 0.41121 0.41424 0.41601 Eigenvalues --- 0.42074 0.42627 0.43877 0.44210 0.45199 Eigenvalues --- 0.45658 0.46217 0.46336 0.46952 0.47106 Eigenvalues --- 0.47182 0.48140 0.48786 0.49529 0.50618 Eigenvalues --- 0.51239 0.53056 0.53695 0.55002 0.59403 Eigenvalues --- 0.62465 0.63422 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.79408271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41255013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.87561 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 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-3.14135 D119 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13968 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.870776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779724 2.571917 2 9 0 -3.577716 -1.139390 1.743036 3 9 0 -7.049490 -1.127894 -1.420594 4 8 0 -0.882474 0.274279 -1.279832 5 7 0 -2.122215 2.064593 0.712274 6 7 0 1.551522 -1.020705 0.240342 7 7 0 -1.799314 2.770931 -0.407606 8 7 0 -3.447555 3.818508 0.734543 9 7 0 8.667959 0.997550 -1.656697 10 6 0 -1.573669 -0.217516 -0.146139 11 6 0 -0.893195 -1.575565 0.259523 12 6 0 -1.443149 0.809670 1.014609 13 6 0 -3.058500 -0.466900 -0.481501 14 6 0 -0.817699 -2.546625 -0.933213 15 6 0 0.479845 -1.401602 0.870014 16 6 0 -3.987539 -0.910947 0.464900 17 6 0 -3.547694 -0.259326 -1.777334 18 6 0 2.666007 -0.992327 1.062348 19 6 0 -5.327028 -1.140662 0.184121 20 6 0 -4.884634 -0.475741 -2.111491 21 6 0 -3.105118 2.705759 1.373544 22 6 0 2.426252 -1.373256 2.361509 23 6 0 -5.752012 -0.913005 -1.119134 24 6 0 3.961068 -0.571655 0.497222 25 6 0 -2.625365 3.807708 -0.347562 26 6 0 5.140634 -0.577258 1.264795 27 6 0 4.032774 -0.150803 -0.843153 28 6 0 6.350606 -0.175329 0.717316 29 6 0 5.238011 0.253095 -1.402112 30 6 0 6.408474 0.244182 -0.624163 31 6 0 7.654385 0.659476 -1.193641 32 1 0 -1.532747 -2.017326 1.027977 33 1 0 -0.384696 1.023923 1.175182 34 1 0 -1.874332 0.421562 1.936270 35 1 0 -0.168711 -2.145006 -1.712410 36 1 0 -1.810736 -2.717933 -1.355530 37 1 0 -0.414572 -3.508310 -0.604849 38 1 0 -1.072686 1.231643 -1.347228 39 1 0 -2.850938 0.074036 -2.536563 40 1 0 -6.007272 -1.483070 0.954129 41 1 0 -5.250559 -0.311547 -3.118369 42 1 0 -3.526938 2.336701 2.297559 43 1 0 3.115759 -1.435846 3.190193 44 1 0 -2.626847 4.576640 -1.107644 45 1 0 5.120032 -0.900852 2.299530 46 1 0 3.128149 -0.144180 -1.438770 47 1 0 7.251970 -0.185215 1.320042 48 1 0 5.279314 0.576076 -2.436581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798825 4.697010 0.000000 4 O 4.665464 4.289583 6.325977 0.000000 5 N 5.154478 3.666941 6.246530 2.951384 0.000000 6 N 2.575301 5.346144 8.760571 3.148373 4.820594 7 N 6.013135 4.804017 6.617501 2.799044 1.362831 8 N 7.242604 5.061102 6.487330 4.816524 2.198463 9 N 9.384205 12.887252 15.862265 9.585193 11.098579 10 C 3.910769 2.904313 5.695405 1.415936 2.499159 11 C 2.852353 3.098017 6.397122 2.406585 3.868620 12 C 3.742020 2.980909 6.412132 2.421872 1.458550 13 C 5.065587 2.381258 4.152928 2.433468 2.951302 14 C 3.921299 4.093936 6.409801 2.842858 5.066825 15 C 1.766445 4.158692 7.874813 3.047348 4.337062 16 C 5.270070 1.361533 3.602458 3.753702 3.520577 17 C 6.310335 3.628832 3.625500 2.763266 3.691983 18 C 2.552554 6.282439 10.028672 4.436419 5.691606 19 C 6.573694 2.343142 2.354176 4.888689 4.563270 20 C 7.452812 4.123814 2.364158 4.155896 4.696584 21 C 6.043802 3.891664 6.169455 4.229970 1.347023 22 C 1.723888 6.040268 10.205596 5.188584 5.935262 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662091 11.190166 5.228138 6.633430 25 C 7.157664 5.454481 6.714495 4.048694 2.101158 26 C 4.723067 8.749533 12.494544 6.593790 7.748137 27 C 4.999944 8.098471 11.140230 4.952883 6.723929 28 C 6.100916 10.027616 13.602963 7.517193 8.763901 29 C 6.319805 9.462981 12.364875 6.121743 7.869249 30 C 6.794745 10.355766 13.551150 7.320432 8.824546 31 C 8.222122 11.748194 14.813849 8.545979 10.059263 32 H 2.777828 2.337516 6.100905 3.316668 4.136327 33 H 3.336368 3.898430 7.469126 2.614736 2.077559 34 H 3.494530 2.318496 6.360158 3.368797 2.063774 35 H 4.399918 4.957084 6.961666 2.559203 5.236028 36 H 4.789108 3.900657 5.475126 3.133805 5.219711 37 H 3.803871 4.596719 7.096052 3.870725 5.975626 38 H 5.272790 4.631059 6.426117 0.978401 2.457003 39 H 6.527057 4.507281 4.507533 2.343997 3.879213 40 H 6.968396 2.577447 2.617571 5.860239 5.266694 41 H 8.409081 5.207397 2.604806 4.775309 5.486930 42 H 5.952679 3.520410 6.183563 4.903519 2.135513 43 H 2.455643 6.854542 11.166309 6.236306 6.769751 44 H 8.089621 6.457827 7.224916 4.645729 3.142791 45 H 4.451920 8.718797 12.727456 7.086808 7.985198 46 H 4.934442 7.488856 10.225085 4.035526 6.088678 47 H 6.797085 10.879866 14.592172 8.552173 9.659522 48 H 7.142884 9.942787 12.487400 6.276686 8.180074 6 7 8 9 10 6 N 0.000000 7 N 5.101415 0.000000 8 N 6.975169 2.262437 0.000000 9 N 7.636477 10.689664 12.667340 0.000000 10 C 3.249815 3.008337 4.536137 10.423489 0.000000 11 C 2.506966 4.489781 5.987187 10.085062 1.572228 12 C 3.594136 2.448692 3.626180 10.459717 1.555469 13 C 4.698942 3.474847 4.471560 11.875839 1.542525 14 C 3.052683 5.432884 7.086075 10.151961 2.572105 15 C 1.300024 4.923099 6.533939 8.898619 2.579059 16 C 5.544697 4.371020 4.767812 12.973248 2.584759 17 C 5.536489 3.757053 4.790437 12.280735 2.561117 18 C 1.385127 6.021791 7.786349 6.883040 4.476117 19 C 6.879826 5.300515 5.331862 14.276562 3.879301 20 C 6.874024 4.792004 5.348428 13.640022 3.858987 21 C 6.070830 2.209495 1.328079 12.276224 3.633223 22 C 2.321378 6.534346 8.006437 7.792664 4.860391 23 C 7.429763 5.449906 5.579772 14.555918 4.346145 24 C 2.464457 6.721131 8.614961 5.408936 5.583247 25 C 6.411365 1.326979 1.359067 11.711106 4.165221 26 C 3.758706 7.884806 9.662344 4.843260 6.870372 27 C 2.843819 6.537544 8.613935 4.844121 5.649999 28 C 4.896261 8.738826 10.580878 3.518766 7.971290 29 C 4.232071 7.540058 9.628941 3.519030 6.942473 30 C 5.092866 8.590642 10.571811 2.595952 8.009761 31 C 6.490319 9.718462 11.702582 1.164495 9.328631 32 H 3.335616 5.005932 6.148947 10.970476 2.149311 33 H 2.967048 2.749254 4.169528 9.485294 2.168114 34 H 4.085680 3.319475 3.931719 11.152627 2.198919 35 H 2.834871 5.341143 7.232005 9.378992 2.853477 36 H 4.090497 5.570127 7.054973 11.121985 2.787636 37 H 3.281471 6.433139 8.042090 10.193210 3.518984 38 H 3.805249 1.944295 4.082357 9.748371 1.947732 39 H 5.318958 3.593274 5.007710 11.589307 2.725903 40 H 7.606486 6.136591 5.891273 15.110668 4.740153 41 H 7.619197 5.362929 5.929006 14.056151 4.728902 42 H 6.426124 3.239005 2.155242 12.889724 4.038681 43 H 3.364640 7.402639 8.758740 7.761488 5.882701 44 H 7.113797 2.106051 2.154526 11.861028 5.001760 45 H 4.121758 8.287818 9.905811 5.643000 7.159182 46 H 2.464441 5.817307 7.979102 5.660435 4.876820 47 H 5.861647 9.677257 11.439075 3.502133 8.946655 48 H 4.859224 7.683821 9.835021 3.502681 7.269064 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090386 0.000000 15 C 1.512680 2.934031 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831194 4.512469 17 C 3.595502 3.656065 1.400565 3.660211 4.953212 18 C 3.694944 4.487163 5.952270 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853784 5.853061 20 C 4.771049 4.823755 2.447797 4.713477 6.206789 21 C 4.946047 2.546788 3.675477 6.175836 5.475027 22 C 3.934209 4.642366 6.243932 4.770242 2.452317 23 C 5.093897 5.107522 2.803675 5.201031 6.559838 24 C 4.962681 5.601902 7.088245 5.365004 3.598153 25 C 5.687583 3.498768 4.298584 6.632360 6.185607 26 C 6.197925 6.732930 8.383765 6.649163 4.749563 27 C 5.245094 5.861699 7.107523 5.410653 4.137964 28 C 7.392082 7.861375 9.489649 7.728640 5.999408 29 C 6.610349 7.126585 8.378425 6.688043 5.526366 30 C 7.576724 8.040729 9.494713 7.752528 6.331651 31 C 8.953670 9.362908 10.795451 9.062180 7.744723 32 H 1.093024 2.828447 2.647690 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169129 2.593016 34 H 2.786149 1.089039 2.835002 4.261519 3.162749 35 H 2.176617 4.217931 3.561188 1.090703 2.764451 36 H 2.180662 4.265755 2.718086 1.092621 3.454350 37 H 2.170651 4.724994 4.031841 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809427 3.776307 39 H 3.791048 3.890226 2.135176 3.684109 4.987624 40 H 5.161862 5.107987 3.433495 5.623600 6.488173 41 H 5.656370 5.730185 3.432540 5.424088 7.066325 42 H 5.137705 2.884434 3.975272 6.451723 5.662782 43 H 4.967902 5.528032 7.248563 5.805893 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021541 45 H 6.385591 6.903061 8.649326 6.958150 4.881148 46 H 4.593938 5.275004 6.268584 4.647263 3.731636 47 H 8.330755 8.757179 10.470468 8.704767 6.895202 48 H 7.070955 7.560211 8.627241 7.013198 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680811 6.871038 0.000000 19 C 1.387746 2.791073 8.042506 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832083 4.349211 6.861383 4.598540 5.043222 22 C 6.704294 7.352475 1.374921 8.056580 8.617559 23 C 2.371188 2.391557 8.696448 1.389572 1.388639 24 C 7.955911 7.851921 1.474285 9.310776 9.222854 25 C 4.978084 4.408595 7.281951 5.662865 5.153996 26 C 9.169226 9.211008 2.517349 10.538369 10.579017 27 C 8.161755 7.638584 2.491415 9.467894 9.013015 28 C 10.367356 10.208167 3.789828 11.729591 11.589780 29 C 9.484276 8.808631 3.773571 10.773985 10.173611 30 C 10.516532 10.035367 4.287112 11.844540 11.413357 31 C 11.863868 11.254841 5.718553 13.177853 12.623714 32 H 2.750842 3.875609 4.322191 3.984621 4.844367 33 H 4.150746 4.513162 3.658522 5.485825 5.770672 34 H 2.899336 4.129722 4.835029 4.175126 5.123616 35 H 4.565855 3.870081 4.130808 5.586929 5.018530 36 H 3.364170 3.039686 5.372623 4.150015 3.879143 37 H 4.544970 4.663375 4.312735 5.510033 5.607843 38 H 4.046093 2.921240 4.972919 5.106103 4.246199 39 H 3.357206 1.083064 6.672779 3.874098 2.149153 40 H 2.155456 3.874011 8.687825 1.082999 3.416585 41 H 3.846339 2.168145 8.978523 3.405836 1.083819 42 H 3.757393 4.831619 7.138679 4.449606 5.403044 43 H 7.626242 8.394172 2.219620 8.966842 9.645514 44 H 5.868389 4.968200 7.983518 6.453462 5.624221 45 H 9.290523 9.600097 2.749769 10.661780 10.942175 46 H 7.405735 6.685414 2.681142 8.666994 8.047806 47 H 11.295332 11.235300 4.663571 12.666270 12.615744 48 H 9.823665 8.890926 4.640233 11.059375 10.223397 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129810 8.900040 0.000000 24 C 7.838391 2.544365 9.852566 0.000000 25 C 2.099205 7.726597 5.714576 7.954470 0.000000 26 C 8.875948 3.033853 11.155518 1.407329 9.063022 27 C 8.001450 3.787501 9.818308 1.406721 7.761845 28 C 9.906665 4.420288 12.263363 2.432160 9.877581 29 C 9.128397 4.971503 11.055337 2.432748 8.693678 30 C 10.027892 5.233396 12.225445 2.812985 9.715219 31 C 11.249205 6.641119 13.498508 4.244442 10.784270 32 H 4.989920 4.226914 4.861256 5.705582 6.084155 33 H 3.204468 3.880112 6.150094 4.678800 3.884432 34 H 2.655005 4.679447 5.113997 6.091736 4.152822 35 H 6.455658 4.891446 5.748309 4.940949 6.582763 36 H 6.208036 5.794532 4.341349 6.430624 6.653091 37 H 7.054625 4.629040 5.957211 5.383747 7.647086 38 H 3.702216 5.725626 5.152440 5.656197 3.169583 39 H 4.720118 7.344011 3.376327 7.484932 4.333927 40 H 5.113188 8.550854 2.165306 10.020342 6.412802 41 H 5.821026 9.491561 2.147126 9.899204 5.615806 42 H 1.080712 7.014866 5.213956 8.232253 3.158063 43 H 7.691061 1.079840 9.873247 2.951859 8.542311 44 H 3.144079 8.542253 6.316882 8.513587 1.081195 45 H 9.028743 2.735591 11.396875 2.167922 9.442925 46 H 7.408434 4.055294 8.919110 2.150478 7.064778 47 H 10.753133 5.077761 13.250767 3.414148 10.783604 48 H 9.452582 5.912827 11.209067 3.415005 8.791553 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161174 8.101648 7.543428 8.420627 33 H 5.753354 4.996769 6.856540 6.233093 7.070558 34 H 7.117462 6.553374 8.336170 7.858664 8.671341 35 H 6.285755 4.731271 7.230815 5.922821 7.081797 36 H 7.731115 6.403069 8.795966 7.649445 8.767236 37 H 6.553392 5.577502 7.656664 6.836336 7.786881 38 H 6.978547 5.313282 7.832443 6.386350 7.580610 39 H 8.873541 7.092509 9.763110 8.170076 9.456370 40 H 11.188959 10.286286 12.429135 11.619919 12.634284 41 H 11.280941 9.559432 12.219577 10.643048 11.935785 42 H 9.202421 8.555758 10.313745 9.739266 10.565391 43 H 2.923089 4.331297 4.262424 5.333455 5.311664 44 H 9.618986 8.171244 10.320191 8.979741 10.031997 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388740 3.254057 0.000000 34 H 10.032417 2.624852 1.777951 0.000000 35 H 8.326768 3.063759 4.292662 4.775906 0.000000 36 H 10.050950 2.499847 4.737044 4.549332 1.775347 37 H 9.100834 2.477795 4.869347 4.902252 1.773623 38 H 8.747155 4.050809 2.622791 3.475662 3.514582 39 H 10.606978 4.337899 4.556500 4.591380 3.577390 40 H 13.994437 4.506912 6.160133 4.655471 6.452704 41 H 13.083770 5.824431 6.625307 6.122560 5.582426 42 H 11.833154 4.954411 3.585638 2.555268 6.887905 43 H 6.648872 5.159641 4.729050 5.470219 5.943582 44 H 11.002513 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864607 5.938935 7.127543 6.753843 46 H 4.603559 5.596201 4.531809 6.061005 3.866195 47 H 2.682171 8.978485 7.733154 9.167187 8.252457 48 H 2.681942 8.070506 6.732489 8.385724 6.132673 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017952 4.842664 0.000000 39 H 3.204988 4.743480 2.432438 0.000000 40 H 4.946749 6.149008 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793016 2.499071 4.304686 42 H 6.468364 7.230141 4.530891 5.380090 4.748422 43 H 6.824785 5.582175 6.726571 8.406959 9.393183 44 H 7.344268 8.397224 3.696190 4.729214 7.238664 45 H 8.043432 6.772452 7.496409 9.374144 11.223457 46 H 5.569894 4.956175 4.421344 6.082948 9.538056 47 H 9.782944 8.574616 8.855604 10.817087 13.327634 48 H 7.892273 7.242775 6.477991 8.146352 11.963445 41 42 43 44 45 41 H 0.000000 42 H 6.270276 0.000000 43 H 10.538372 7.691185 0.000000 44 H 5.900954 4.174074 9.359429 0.000000 45 H 11.715378 9.233193 2.257568 10.080967 0.000000 46 H 8.547036 8.025280 4.805815 7.450890 4.302911 47 H 13.267581 11.113076 4.708481 11.232095 2.452895 48 H 10.589190 10.151943 6.355265 8.959797 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690339 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2272718857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2423 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2261 2134. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000591 -0.000003418 -0.000002242 2 9 0.000000452 -0.000002874 -0.000000737 3 9 -0.000000033 0.000000833 -0.000000179 4 8 -0.000000258 0.000001509 0.000000576 5 7 -0.000000251 -0.000001319 0.000003222 6 7 0.000000356 -0.000000134 -0.000001390 7 7 -0.000000401 0.000000339 0.000003906 8 7 -0.000000368 -0.000001589 0.000005757 9 7 -0.000000401 0.000003488 -0.000000005 10 6 0.000000100 -0.000000047 0.000000114 11 6 0.000000165 -0.000000452 -0.000001849 12 6 0.000000071 -0.000001614 0.000001452 13 6 -0.000000001 0.000000196 -0.000000045 14 6 0.000000226 0.000001050 -0.000003186 15 6 0.000000545 -0.000001009 -0.000001845 16 6 0.000000089 -0.000001271 -0.000000356 17 6 -0.000000353 0.000001818 0.000000269 18 6 0.000000170 -0.000001004 -0.000001827 19 6 0.000000175 -0.000001043 -0.000000517 20 6 -0.000000320 0.000002040 0.000000362 21 6 -0.000000285 -0.000002169 0.000004328 22 6 0.000000613 -0.000002760 -0.000002175 23 6 -0.000000036 0.000000644 -0.000000197 24 6 0.000000140 -0.000000113 -0.000001288 25 6 -0.000000697 0.000000037 0.000005739 26 6 0.000000221 -0.000000946 -0.000001529 27 6 -0.000000160 0.000001693 -0.000000732 28 6 0.000000127 -0.000000057 -0.000001119 29 6 -0.000000310 0.000002613 -0.000000369 30 6 -0.000000134 0.000001788 -0.000000666 31 6 -0.000000366 0.000002671 -0.000000257 32 1 0.000000438 -0.000001630 -0.000002282 33 1 0.000000046 -0.000001620 0.000001565 34 1 0.000000229 -0.000002888 0.000001011 35 1 0.000000021 0.000002249 -0.000002677 36 1 0.000000163 0.000001518 -0.000003174 37 1 0.000000399 0.000000736 -0.000004457 38 1 -0.000000422 0.000001628 0.000001967 39 1 -0.000000419 0.000002925 0.000000719 40 1 0.000000372 -0.000002173 -0.000000847 41 1 -0.000000485 0.000003345 0.000000599 42 1 0.000000023 -0.000003593 0.000003811 43 1 0.000000759 -0.000003794 -0.000002282 44 1 -0.000000862 0.000001037 0.000006642 45 1 0.000000513 -0.000002318 -0.000001925 46 1 -0.000000191 0.000002363 -0.000000555 47 1 0.000000256 -0.000000700 -0.000001323 48 1 -0.000000504 0.000004017 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.27D-11 DEPred=-1.87D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00239 0.00291 0.00325 0.00534 Eigenvalues --- 0.00704 0.00963 0.01410 0.01429 0.01476 Eigenvalues --- 0.01742 0.01757 0.01923 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02404 Eigenvalues --- 0.02446 0.02635 0.02926 0.03760 0.04443 Eigenvalues --- 0.04807 0.04910 0.05326 0.05504 0.05604 Eigenvalues --- 0.05621 0.05818 0.05885 0.06485 0.07149 Eigenvalues --- 0.07944 0.08325 0.08375 0.09405 0.12638 Eigenvalues --- 0.14103 0.14929 0.15648 0.15985 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16025 Eigenvalues --- 0.16041 0.16069 0.16139 0.16402 0.17107 Eigenvalues --- 0.17827 0.18885 0.19491 0.20087 0.21984 Eigenvalues --- 0.22440 0.22753 0.23013 0.23962 0.24011 Eigenvalues --- 0.24239 0.24350 0.24856 0.24957 0.24997 Eigenvalues --- 0.25096 0.25594 0.25771 0.26151 0.26363 Eigenvalues --- 0.27661 0.28218 0.28698 0.28930 0.30537 Eigenvalues --- 0.31305 0.31819 0.33266 0.34307 0.34433 Eigenvalues --- 0.34542 0.34676 0.34713 0.34843 0.35122 Eigenvalues --- 0.35351 0.35435 0.35461 0.35537 0.35625 Eigenvalues --- 0.35664 0.35684 0.35744 0.35941 0.36145 Eigenvalues --- 0.36251 0.40733 0.41167 0.41422 0.41557 Eigenvalues --- 0.42080 0.42623 0.43865 0.44354 0.45227 Eigenvalues --- 0.45644 0.46216 0.46335 0.46931 0.47111 Eigenvalues --- 0.47176 0.48140 0.48835 0.49501 0.50562 Eigenvalues --- 0.51240 0.53051 0.53692 0.55011 0.59431 Eigenvalues --- 0.62552 0.63413 1.25569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.18256143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.67250500D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 -0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 -0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 0.00000 0.00000 -0.00000 -0.00000 2.06725 A52 2.12072 -0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 -0.00000 -0.00000 2.21039 A57 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 -0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 -0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 0.00000 0.00000 0.00000 0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 -0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 0.00000 0.00000 0.00000 2.07090 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 -0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 0.00000 0.00000 -0.00000 -0.00000 2.09275 A78 2.09230 0.00000 0.00000 -0.00000 -0.00000 2.09230 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A81 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A82 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11227 -0.00000 0.00000 -0.00000 -0.00000 3.11227 D3 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13677 -0.00000 0.00000 -0.00001 -0.00001 3.13676 D5 -2.79930 0.00000 0.00000 0.00000 0.00000 -2.79930 D6 -0.72176 0.00000 0.00000 0.00000 0.00000 -0.72176 D7 1.40251 0.00000 0.00000 0.00000 0.00000 1.40251 D8 3.12280 0.00000 0.00000 0.00000 0.00000 3.12280 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98753 0.00000 0.00000 0.00000 0.00000 -0.98753 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0.00000 -0.00000 -0.00000 3.13815 D30 -0.92768 0.00000 0.00000 0.00001 0.00001 -0.92767 D31 1.24890 0.00000 0.00000 0.00001 0.00001 1.24890 D32 -2.98731 0.00000 0.00000 0.00001 0.00001 -2.98731 D33 -2.99534 0.00000 0.00000 0.00000 0.00000 -2.99534 D34 -0.81877 0.00000 0.00000 0.00000 0.00000 -0.81877 D35 1.22821 0.00000 0.00000 0.00000 0.00000 1.22821 D36 1.16661 0.00000 0.00000 0.00001 0.00001 1.16661 D37 -2.94000 0.00000 0.00000 0.00000 0.00000 -2.94000 D38 -0.89303 0.00000 0.00000 0.00001 0.00001 -0.89302 D39 1.14737 -0.00000 0.00000 -0.00000 -0.00000 1.14737 D40 -0.93907 0.00000 0.00000 -0.00000 -0.00000 -0.93907 D41 -3.03926 0.00000 0.00000 -0.00000 -0.00000 -3.03926 D42 -3.08890 -0.00000 0.00000 -0.00000 -0.00000 -3.08890 D43 1.10785 -0.00000 0.00000 -0.00000 -0.00000 1.10784 D44 -0.99234 -0.00000 0.00000 -0.00000 -0.00000 -0.99234 D45 -0.97831 -0.00000 0.00000 -0.00000 -0.00000 -0.97831 D46 -3.06476 0.00000 0.00000 -0.00000 -0.00000 -3.06476 D47 1.11824 0.00000 0.00000 -0.00000 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0.00184 -0.00000 0.00000 0.00000 0.00000 0.00185 D104 -3.13615 -0.00000 0.00000 0.00001 0.00001 -3.13614 D105 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D108 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13696 0.00000 0.00000 -0.00001 -0.00001 3.13696 D112 -0.00287 0.00000 0.00000 -0.00001 -0.00001 -0.00288 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.412024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779739 2.571923 2 9 0 -3.577713 -1.139364 1.743050 3 9 0 -7.049497 -1.127895 -1.420570 4 8 0 -0.882475 0.274252 -1.279847 5 7 0 -2.122199 2.064596 0.712243 6 7 0 1.551518 -1.020709 0.240349 7 7 0 -1.799299 2.770918 -0.407647 8 7 0 -3.447525 3.818521 0.734499 9 7 0 8.667941 0.997605 -1.656678 10 6 0 -1.573667 -0.217526 -0.146145 11 6 0 -0.893198 -1.575573 0.259532 12 6 0 -1.443138 0.809674 1.014591 13 6 0 -3.058501 -0.466908 -0.481498 14 6 0 -0.817705 -2.546645 -0.933195 15 6 0 0.479842 -1.401609 0.870021 16 6 0 -3.987539 -0.910936 0.464912 17 6 0 -3.547698 -0.259350 -1.777333 18 6 0 2.666004 -0.992336 1.062353 19 6 0 -5.327031 -1.140648 0.184140 20 6 0 -4.884640 -0.475763 -2.111483 21 6 0 -3.105093 2.705778 1.373512 22 6 0 2.426252 -1.373269 2.361513 23 6 0 -5.752017 -0.913008 -1.119116 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625342 3.807703 -0.347611 26 6 0 5.140646 -0.577351 1.264772 27 6 0 4.032747 -0.150699 -0.843116 28 6 0 6.350615 -0.175409 0.717297 29 6 0 5.237981 0.253213 -1.402070 30 6 0 6.408462 0.244209 -0.624150 31 6 0 7.654369 0.659518 -1.193624 32 1 0 -1.532752 -2.017324 1.027989 33 1 0 -0.384684 1.023923 1.175158 34 1 0 -1.874321 0.421577 1.936257 35 1 0 -0.168713 -2.145036 -1.712395 36 1 0 -1.810742 -2.717953 -1.355513 37 1 0 -0.414582 -3.508329 -0.604821 38 1 0 -1.072681 1.231616 -1.347253 39 1 0 -2.850943 0.073998 -2.536569 40 1 0 -6.007273 -1.483042 0.954155 41 1 0 -5.250568 -0.311581 -3.118362 42 1 0 -3.526911 2.336734 2.297533 43 1 0 3.115759 -1.435855 3.190197 44 1 0 -2.626822 4.576625 -1.107702 45 1 0 5.120062 -0.901035 2.299480 46 1 0 3.128108 -0.144007 -1.438710 47 1 0 7.251995 -0.185367 1.319999 48 1 0 5.279267 0.576276 -2.436515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289584 6.325977 0.000000 5 N 5.154495 3.666940 6.246531 2.951384 0.000000 6 N 2.575302 5.346139 8.760570 3.148371 4.820580 7 N 6.013154 4.804016 6.617502 2.799043 1.362831 8 N 7.242621 5.061102 6.487338 4.816526 2.198463 9 N 9.384204 12.887235 15.862261 9.585180 11.098530 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742036 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152927 2.433469 2.951303 14 C 3.921292 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691986 18 C 2.552555 6.282434 10.028671 4.436422 5.691599 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696587 21 C 6.043819 3.891664 6.169462 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188593 5.935268 23 C 7.539000 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662083 11.190164 5.228136 6.633410 25 C 7.157683 5.454480 6.714500 4.048695 2.101158 26 C 4.723067 8.749537 12.494549 6.593808 7.748167 27 C 4.999943 8.098445 11.140220 4.952850 6.723841 28 C 6.100915 10.027616 13.602967 7.517205 8.763916 29 C 6.319804 9.462955 12.364866 6.121712 7.869160 30 C 6.794744 10.355752 13.551147 7.320423 8.824507 31 C 8.222121 11.748179 14.813846 8.545968 10.059218 32 H 2.777828 2.337518 6.100901 3.316668 4.136329 33 H 3.336388 3.898429 7.469127 2.614737 2.077559 34 H 3.494544 2.318494 6.360157 3.368797 2.063774 35 H 4.399910 4.957091 6.961675 2.559200 5.236026 36 H 4.789102 3.900669 5.475132 3.133799 5.219712 37 H 3.803857 4.596725 7.096055 3.870723 5.975625 38 H 5.272804 4.631059 6.426118 0.978401 2.457003 39 H 6.527062 4.507280 4.507533 2.343996 3.879217 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604805 4.775309 5.486934 42 H 5.952694 3.520411 6.183571 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236315 6.769758 44 H 8.089640 6.457826 7.224921 4.645729 3.142791 45 H 4.451919 8.718814 12.727466 7.086842 7.985277 46 H 4.934440 7.488817 10.225068 4.035462 6.088534 47 H 6.797086 10.879874 14.592181 8.552195 9.659566 48 H 7.142883 9.942750 12.487384 6.276636 8.179944 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689612 12.667273 0.000000 10 C 3.249810 3.008337 4.536139 10.423473 0.000000 11 C 2.506966 4.489780 5.987189 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459680 1.555469 13 C 4.698940 3.474847 4.471565 11.875827 1.542525 14 C 3.052688 5.432882 7.086078 10.151976 2.572105 15 C 1.300024 4.923099 6.533938 8.898618 2.579059 16 C 5.544694 4.371019 4.767815 12.973235 2.584760 17 C 5.536489 3.757055 4.790446 12.280729 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879824 5.300515 5.331866 14.276553 3.879301 20 C 6.874024 4.792007 5.348438 13.640019 3.858987 21 C 6.070815 2.209495 1.328079 12.276165 3.633225 22 C 2.321378 6.534356 8.006442 7.792662 4.860395 23 C 7.429762 5.449907 5.579780 14.555913 4.346145 24 C 2.464456 6.721113 8.614936 5.408936 5.583241 25 C 6.411351 1.326979 1.359067 11.711043 4.165223 26 C 3.758704 7.884842 9.662379 4.843259 6.870383 27 C 2.843820 6.537449 8.613829 4.844121 5.649966 28 C 4.896259 8.738847 10.580894 3.518766 7.971296 29 C 4.232071 7.539961 9.628829 3.519030 6.942441 30 C 5.092866 8.590603 10.571760 2.595952 8.009748 31 C 6.490319 9.718416 11.702522 1.164495 9.328616 32 H 3.335617 5.005933 6.148950 10.970477 2.149311 33 H 2.967030 2.749254 4.169527 9.485251 2.168114 34 H 4.085666 3.319476 3.931720 11.152590 2.198919 35 H 2.834875 5.341140 7.232006 9.379006 2.853477 36 H 4.090501 5.570125 7.054977 11.121999 2.787635 37 H 3.281480 6.433138 8.042092 10.193237 3.518983 38 H 3.805242 1.944295 4.082358 9.748344 1.947732 39 H 5.318958 3.593278 5.007719 11.589302 2.725903 40 H 7.606484 6.136590 5.891276 15.110657 4.740153 41 H 7.619198 5.362932 5.929018 14.056151 4.728903 42 H 6.426108 3.239005 2.155242 12.889664 4.038683 43 H 3.364639 7.402649 8.758745 7.761484 5.882705 44 H 7.113784 2.106051 2.154526 11.860962 5.001761 45 H 4.121753 8.287903 9.905904 5.643001 7.159209 46 H 2.464444 5.817149 7.978936 5.660436 4.876764 47 H 5.861645 9.677309 11.439128 3.502133 8.946671 48 H 4.859226 7.683675 9.834856 3.502680 7.269019 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656067 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601885 7.088241 5.365008 3.598152 25 C 5.687583 3.498768 4.298587 6.632360 6.185607 26 C 6.197922 6.732952 8.383775 6.649145 4.749561 27 C 5.245096 5.861630 7.107500 5.410689 4.137964 28 C 7.392080 7.861384 9.489655 7.728629 5.999406 29 C 6.610350 7.126517 8.378403 6.688077 5.526366 30 C 7.576723 8.040699 9.494705 7.752539 6.331650 31 C 8.953670 9.362873 10.795441 9.062193 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239487 2.427669 2.752816 3.809425 3.776309 39 H 3.791045 3.890227 2.135175 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137707 2.884435 3.975277 6.451728 5.662779 43 H 4.967903 5.528038 7.248565 5.805890 3.511758 44 H 6.536384 4.482763 5.100559 7.351486 7.021541 45 H 6.385585 6.903120 8.649347 6.958110 4.881144 46 H 4.593943 5.274892 6.268545 4.647328 3.731638 47 H 8.330752 8.757209 10.470482 8.704744 6.895200 48 H 7.070958 7.560115 8.627207 7.013250 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762604 1.394957 8.206845 2.430569 0.000000 21 C 3.832086 4.349219 6.861372 4.598544 5.043230 22 C 6.704294 7.352478 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955905 7.851920 1.474285 9.310771 9.222854 25 C 4.978085 4.408601 7.281944 5.662867 5.154003 26 C 9.169232 9.211018 2.517348 10.538374 10.579026 27 C 8.161733 7.638567 2.491415 9.467877 9.013003 28 C 10.367359 10.208174 3.789828 11.729593 11.589788 29 C 9.484254 8.808614 3.773571 10.773968 10.173599 30 C 10.516522 10.035363 4.287111 11.844532 11.413355 31 C 11.863856 11.254836 5.718552 13.177844 12.623711 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513164 3.658513 5.485825 5.770673 34 H 2.899334 4.129722 4.835019 4.175125 5.123616 35 H 4.565862 3.870086 4.130807 5.586938 5.018537 36 H 3.364179 3.039684 5.372623 4.150025 3.879145 37 H 4.544974 4.663374 4.312737 5.510038 5.607843 38 H 4.046093 2.921242 4.972919 5.106104 4.246201 39 H 3.357206 1.083064 6.672781 3.874098 2.149154 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757398 4.831626 7.138667 4.449612 5.403053 43 H 7.626241 8.394175 2.219619 8.966840 9.645516 44 H 5.868390 4.968206 7.983513 6.453464 5.624228 45 H 9.290540 9.600116 2.749768 10.661793 10.942190 46 H 7.405700 6.685384 2.681141 8.666967 8.047784 47 H 11.295342 11.235315 4.663571 12.666279 12.615756 48 H 9.823633 8.890900 4.640233 11.059350 10.223378 21 22 23 24 25 21 C 0.000000 22 C 6.943381 0.000000 23 C 5.129816 8.900039 0.000000 24 C 7.838368 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714581 7.954450 0.000000 26 C 8.875978 3.033853 11.155524 1.407329 9.063060 27 C 8.001354 3.787499 9.818294 1.406721 7.761741 28 C 9.906678 4.420288 12.263367 2.432160 9.877602 29 C 9.128297 4.971501 11.055324 2.432748 8.693568 30 C 10.027846 5.233394 12.225440 2.812985 9.715172 31 C 11.249151 6.641117 13.498503 4.244441 10.784214 32 H 4.989923 4.226914 4.861252 5.705582 6.084157 33 H 3.204467 3.880119 6.150095 4.678779 3.884431 34 H 2.655006 4.679449 5.113996 6.091717 4.152822 35 H 6.455659 4.891441 5.748317 4.940952 6.582762 36 H 6.208041 5.794529 4.341355 6.430627 6.653092 37 H 7.054627 4.629034 5.957214 5.383756 7.647087 38 H 3.702217 5.725635 5.152441 5.656189 3.169584 39 H 4.720126 7.344016 3.376327 7.484932 4.333934 40 H 5.113191 8.550851 2.165306 10.020336 6.412803 41 H 5.821035 9.491563 2.147126 9.899206 5.615815 42 H 1.080712 7.014867 5.213963 8.232228 3.158063 43 H 7.691064 1.079840 9.873247 2.951857 8.542320 44 H 3.144079 8.542263 6.316886 8.513567 1.081195 45 H 9.028826 2.735593 11.396888 2.167921 9.443018 46 H 7.408283 4.055291 8.919088 2.150477 7.064609 47 H 10.753179 5.077761 13.250776 3.414148 10.783660 48 H 9.452438 5.912825 11.209048 3.415005 8.791387 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101646 7.543431 8.420628 33 H 5.753380 4.996685 6.856551 6.233013 7.070522 34 H 7.117480 6.553310 8.336176 7.858601 8.671311 35 H 6.285735 4.731310 7.230801 5.922857 7.081808 36 H 7.731097 6.403101 8.795955 7.649476 8.767246 37 H 6.553364 5.577562 7.656648 6.836393 7.786902 38 H 6.978573 5.313224 7.832459 6.386292 7.580590 39 H 8.873553 7.092493 9.763120 8.170060 9.456367 40 H 11.188962 10.286269 12.429136 11.619902 12.634275 41 H 11.280950 9.559423 12.219586 10.643040 11.935785 42 H 9.202447 8.555666 10.313754 9.739171 10.565345 43 H 2.923090 4.331293 4.262424 5.333450 5.311661 44 H 9.619027 8.171137 10.320215 8.979625 10.031949 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388700 3.254060 0.000000 34 H 10.032383 2.624855 1.777951 0.000000 35 H 8.326780 3.063759 4.292657 4.775905 0.000000 36 H 10.050962 2.499848 4.737042 4.549335 1.775347 37 H 9.100858 2.477795 4.869345 4.902252 1.773624 38 H 8.747131 4.050809 2.622791 3.475662 3.514579 39 H 10.606974 4.337894 4.556501 4.591381 3.577391 40 H 13.994427 4.506911 6.160132 4.655470 6.452713 41 H 13.083771 5.824426 6.625309 6.122560 5.582432 42 H 11.833100 4.954415 3.585636 2.555269 6.887907 43 H 6.648869 5.159642 4.729058 5.470221 5.943576 44 H 11.002455 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864600 5.939006 7.127596 6.753801 46 H 4.603559 5.596208 4.531674 6.060907 3.866271 47 H 2.682171 8.978481 7.733190 9.167213 8.252431 48 H 2.681942 8.070512 6.732378 8.385636 6.132730 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842662 0.000000 39 H 3.204981 4.743476 2.432441 0.000000 40 H 4.946761 6.149015 6.084082 4.957010 0.000000 41 H 4.553094 6.318532 4.793019 2.499071 4.304686 42 H 6.468372 7.230145 4.530892 5.380097 4.748426 43 H 6.824783 5.582169 6.726580 8.406963 9.393180 44 H 7.344268 8.397224 3.696190 4.729222 7.238665 45 H 8.043395 6.772388 7.496461 9.374165 11.223468 46 H 5.569951 4.956278 4.421237 6.082916 9.538030 47 H 9.782921 8.574579 8.855637 10.817104 13.327640 48 H 7.892322 7.242860 6.477902 8.146325 11.963421 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900962 4.174074 9.359439 0.000000 45 H 11.715393 9.233271 2.257574 10.081065 0.000000 46 H 8.547019 8.025139 4.805809 7.450715 4.302910 47 H 13.267594 11.113117 4.708482 11.232157 2.452896 48 H 10.589176 10.151807 6.355259 8.959620 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277697710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1350 325. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000744 -0.000003257 -0.000002436 2 9 0.000000460 -0.000002868 -0.000000770 3 9 -0.000000086 0.000000830 -0.000000206 4 8 -0.000000268 0.000001571 0.000000694 5 7 -0.000000233 -0.000001230 0.000003305 6 7 0.000000098 -0.000000086 -0.000001537 7 7 -0.000000521 0.000000226 0.000004125 8 7 -0.000000507 -0.000001568 0.000005882 9 7 -0.000000457 0.000003442 0.000000012 10 6 -0.000000103 -0.000000065 0.000000067 11 6 0.000000327 -0.000000555 -0.000001838 12 6 0.000000056 -0.000001624 0.000001445 13 6 0.000000006 0.000000158 0.000000060 14 6 0.000000197 0.000001159 -0.000003083 15 6 0.000000208 -0.000001175 -0.000001801 16 6 0.000000233 -0.000001186 -0.000000540 17 6 -0.000000204 0.000001823 0.000000447 18 6 0.000000379 -0.000001042 -0.000001542 19 6 0.000000187 -0.000001058 -0.000000509 20 6 -0.000000278 0.000002081 0.000000271 21 6 -0.000000181 -0.000002287 0.000004164 22 6 0.000000585 -0.000002830 -0.000002074 23 6 -0.000000106 0.000000583 -0.000000055 24 6 0.000000152 -0.000000075 -0.000001287 25 6 -0.000000560 0.000000076 0.000005539 26 6 0.000000307 -0.000000922 -0.000001485 27 6 -0.000000113 0.000001683 -0.000000735 28 6 0.000000140 0.000000007 -0.000001192 29 6 -0.000000258 0.000002613 -0.000000453 30 6 -0.000000149 0.000001748 -0.000000594 31 6 -0.000000279 0.000002731 -0.000000279 32 1 0.000000473 -0.000001601 -0.000002301 33 1 0.000000040 -0.000001646 0.000001538 34 1 0.000000258 -0.000002846 0.000000983 35 1 0.000000013 0.000002212 -0.000002704 36 1 0.000000167 0.000001513 -0.000003195 37 1 0.000000415 0.000000710 -0.000004478 38 1 -0.000000431 0.000001620 0.000001922 39 1 -0.000000462 0.000002942 0.000000671 40 1 0.000000368 -0.000002176 -0.000000851 41 1 -0.000000482 0.000003354 0.000000570 42 1 0.000000054 -0.000003593 0.000003782 43 1 0.000000681 -0.000003820 -0.000002314 44 1 -0.000000882 0.000001084 0.000006646 45 1 0.000000537 -0.000002297 -0.000001937 46 1 -0.000000255 0.000002344 -0.000000609 47 1 0.000000225 -0.000000693 -0.000001334 48 1 -0.000000497 0.000003987 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 1.23D-11 DEPred=-9.41D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00238 0.00290 0.00328 0.00534 Eigenvalues --- 0.00705 0.00964 0.01410 0.01421 0.01473 Eigenvalues --- 0.01746 0.01754 0.01924 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02105 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02271 0.02404 Eigenvalues --- 0.02445 0.02639 0.02924 0.03759 0.04492 Eigenvalues --- 0.04811 0.04927 0.05335 0.05505 0.05621 Eigenvalues --- 0.05629 0.05824 0.05881 0.06495 0.07152 Eigenvalues --- 0.07940 0.08328 0.08377 0.09407 0.12656 Eigenvalues --- 0.14057 0.14959 0.15675 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16026 Eigenvalues --- 0.16040 0.16072 0.16138 0.16397 0.17084 Eigenvalues --- 0.17827 0.18893 0.19563 0.20105 0.21983 Eigenvalues --- 0.22443 0.22752 0.23066 0.23977 0.24017 Eigenvalues --- 0.24232 0.24354 0.24859 0.24985 0.25007 Eigenvalues --- 0.25100 0.25599 0.25775 0.26171 0.26372 Eigenvalues --- 0.27725 0.28221 0.28777 0.28932 0.30601 Eigenvalues --- 0.31261 0.31819 0.33139 0.34321 0.34434 Eigenvalues --- 0.34542 0.34668 0.34718 0.34852 0.35133 Eigenvalues --- 0.35383 0.35435 0.35461 0.35538 0.35624 Eigenvalues --- 0.35663 0.35688 0.35748 0.35939 0.36137 Eigenvalues --- 0.36237 0.40761 0.41137 0.41443 0.41608 Eigenvalues --- 0.42085 0.42630 0.43877 0.44219 0.45211 Eigenvalues --- 0.45660 0.46236 0.46348 0.46943 0.47111 Eigenvalues --- 0.47195 0.48157 0.48821 0.49492 0.50754 Eigenvalues --- 0.51250 0.53095 0.53709 0.55024 0.59490 Eigenvalues --- 0.62420 0.63470 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.76953914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32371 0.67629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 -0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 -0.00000 0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 -0.00000 0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 0.00000 -0.00000 1.89725 A25 1.94226 0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 0.00000 -0.00000 0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 -0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09023 -0.00000 -0.00000 0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 -0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 -0.00000 0.00000 2.20736 A48 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 A49 2.11151 0.00000 -0.00000 0.00000 0.00000 2.11151 A50 2.12531 -0.00000 0.00000 -0.00000 0.00000 2.12531 A51 2.06725 -0.00000 0.00000 -0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A55 2.14360 -0.00000 -0.00000 0.00000 -0.00000 2.14360 A56 2.21039 -0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 -0.00000 -0.00000 -0.00000 2.10398 A59 2.25215 0.00000 0.00000 -0.00000 0.00000 2.25215 A60 2.06867 0.00000 0.00000 -0.00000 0.00000 2.06867 A61 2.08419 0.00000 -0.00000 0.00000 -0.00000 2.08419 A62 2.13033 -0.00000 -0.00000 0.00000 -0.00000 2.13033 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08908 -0.00000 0.00000 -0.00000 0.00000 2.08908 A65 2.06935 -0.00000 -0.00000 0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 -0.00000 0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15707 0.00000 -0.00000 0.00000 -0.00000 2.15707 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07090 -0.00000 -0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07514 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.994791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779740 2.571916 2 9 0 -3.577713 -1.139378 1.743042 3 9 0 -7.049495 -1.127889 -1.420578 4 8 0 -0.882475 0.274265 -1.279842 5 7 0 -2.122205 2.064593 0.712259 6 7 0 1.551520 -1.020709 0.240343 7 7 0 -1.799305 2.770923 -0.407626 8 7 0 -3.447534 3.818515 0.734527 9 7 0 8.667949 0.997582 -1.656684 10 6 0 -1.573668 -0.217522 -0.146144 11 6 0 -0.893197 -1.575570 0.259524 12 6 0 -1.443141 0.809670 1.014599 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546636 -0.933209 15 6 0 0.479843 -1.401609 0.870014 16 6 0 -3.987539 -0.910941 0.464907 17 6 0 -3.547697 -0.259336 -1.777333 18 6 0 2.666005 -0.992334 1.062349 19 6 0 -5.327030 -1.140653 0.184132 20 6 0 -4.884640 -0.475748 -2.111485 21 6 0 -3.105100 2.705768 1.373532 22 6 0 2.426251 -1.373269 2.361508 23 6 0 -5.752016 -0.913003 -1.119123 24 6 0 3.961065 -0.571656 0.497225 25 6 0 -2.625351 3.807706 -0.347583 26 6 0 5.140635 -0.577287 1.264789 27 6 0 4.032764 -0.150766 -0.843139 28 6 0 6.350606 -0.175351 0.717313 29 6 0 5.237999 0.253140 -1.402095 30 6 0 6.408467 0.244198 -0.624155 31 6 0 7.654376 0.659501 -1.193630 32 1 0 -1.532750 -2.017328 1.027979 33 1 0 -0.384687 1.023920 1.175168 34 1 0 -1.874324 0.421567 1.936263 35 1 0 -0.168712 -2.145020 -1.712407 36 1 0 -1.810740 -2.717942 -1.355527 37 1 0 -0.414579 -3.508321 -0.604841 38 1 0 -1.072684 1.231629 -1.347241 39 1 0 -2.850943 0.074018 -2.536566 40 1 0 -6.007272 -1.483054 0.954144 41 1 0 -5.250567 -0.311560 -3.118363 42 1 0 -3.526917 2.336717 2.297551 43 1 0 3.115758 -1.435860 3.190192 44 1 0 -2.626833 4.576633 -1.107669 45 1 0 5.120040 -0.900912 2.299515 46 1 0 3.128134 -0.144122 -1.438749 47 1 0 7.251975 -0.185260 1.320031 48 1 0 5.279296 0.576149 -2.436555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665471 4.289583 6.325977 0.000000 5 N 5.154487 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148373 4.820585 7 N 6.013147 4.804016 6.617500 2.799043 1.362831 8 N 7.242613 5.061102 6.487336 4.816526 2.198463 9 N 9.384204 12.887241 15.862265 9.585187 11.098550 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742029 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381259 4.152927 2.433468 2.951303 14 C 3.921295 4.093941 6.409806 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691600 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043811 3.891664 6.169460 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188590 5.935264 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228138 6.633416 25 C 7.157675 5.454480 6.714497 4.048695 2.101158 26 C 4.723067 8.749530 12.494545 6.593796 7.748140 27 C 4.999944 8.098459 11.140228 4.952871 6.723891 28 C 6.100916 10.027612 13.602964 7.517197 8.763897 29 C 6.319805 9.462968 12.364873 6.121731 7.869209 30 C 6.794745 10.355757 13.551150 7.320428 8.824522 31 C 8.222122 11.748185 14.813848 8.545974 10.059236 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336380 3.898430 7.469126 2.614737 2.077559 34 H 3.494537 2.318495 6.360157 3.368797 2.063774 35 H 4.399914 4.957089 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219712 37 H 3.803863 4.596723 7.096055 3.870724 5.975626 38 H 5.272799 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879215 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952686 3.520412 6.183570 4.903521 2.135513 43 H 2.455643 6.854539 11.166307 6.236313 6.769754 44 H 8.089632 6.457826 7.224918 4.645729 3.142791 45 H 4.451920 8.718798 12.727459 7.086821 7.985218 46 H 4.934441 7.488840 10.225081 4.035503 6.088622 47 H 6.797086 10.879864 14.592175 8.552180 9.659528 48 H 7.142884 9.942771 12.487396 6.276667 8.180019 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975159 2.262437 0.000000 9 N 7.636477 10.689635 12.667300 0.000000 10 C 3.249812 3.008337 4.536139 10.423480 0.000000 11 C 2.506966 4.489781 5.987189 10.085062 1.572228 12 C 3.594127 2.448692 3.626180 10.459694 1.555469 13 C 4.698941 3.474846 4.471564 11.875833 1.542525 14 C 3.052686 5.432883 7.086078 10.151969 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371019 4.767815 12.973241 2.584760 17 C 5.536490 3.757053 4.790444 12.280734 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879825 5.300514 5.331865 14.276557 3.879301 20 C 6.874025 4.792004 5.348435 13.640022 3.858987 21 C 6.070820 2.209495 1.328079 12.276188 3.633225 22 C 2.321377 6.534352 8.006437 7.792663 4.860393 23 C 7.429763 5.449905 5.579778 14.555917 4.346145 24 C 2.464456 6.721120 8.614943 5.408936 5.583243 25 C 6.411356 1.326979 1.359067 11.711070 4.165222 26 C 3.758705 7.884812 9.662345 4.843259 6.870374 27 C 2.843819 6.537505 8.613889 4.844121 5.649985 28 C 4.896260 8.738826 10.580870 3.518766 7.971289 29 C 4.232070 7.540017 9.628890 3.519030 6.942459 30 C 5.092866 8.590620 10.571779 2.595952 8.009754 31 C 6.490319 9.718436 11.702546 1.164495 9.328622 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967036 2.749255 4.169527 9.485268 2.168114 34 H 4.085670 3.319475 3.931719 11.152604 2.198919 35 H 2.834874 5.341141 7.232006 9.379000 2.853477 36 H 4.090500 5.570125 7.054977 11.121993 2.787635 37 H 3.281477 6.433138 8.042092 10.193226 3.518983 38 H 3.805246 1.944295 4.082359 9.748357 1.947732 39 H 5.318959 3.593275 5.007717 11.589307 2.725903 40 H 7.606485 6.136589 5.891275 15.110662 4.740153 41 H 7.619199 5.362929 5.929015 14.056153 4.728903 42 H 6.426113 3.239005 2.155242 12.889686 4.038683 43 H 3.364639 7.402646 8.758741 7.761487 5.882703 44 H 7.113790 2.106051 2.154526 11.860992 5.001761 45 H 4.121757 8.287842 9.905832 5.643000 7.159190 46 H 2.464441 5.817247 7.979037 5.660435 4.876798 47 H 5.861646 9.677267 11.439079 3.502133 8.946658 48 H 4.859224 7.683762 9.834951 3.502681 7.269046 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632361 6.185607 26 C 6.197924 6.732931 8.383767 6.649160 4.749562 27 C 5.245095 5.861669 7.107514 5.410668 4.137964 28 C 7.392081 7.861370 9.489650 7.728639 5.999407 29 C 6.610349 7.126553 8.378417 6.688058 5.526366 30 C 7.576723 8.040710 9.494709 7.752535 6.331651 31 C 8.953670 9.362887 10.795446 9.062188 7.744722 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656370 5.730186 3.432541 5.424090 7.066326 42 H 5.137707 2.884434 3.975277 6.451727 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351486 7.021542 45 H 6.385589 6.903075 8.649332 6.958139 4.881147 46 H 4.593940 5.274959 6.268570 4.647287 3.731636 47 H 8.330755 8.757181 10.470471 8.704763 6.895201 48 H 7.070956 7.560169 8.627228 7.013219 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832086 4.349217 6.861373 4.598543 5.043229 22 C 6.704293 7.352477 1.374921 8.056578 8.617559 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222855 25 C 4.978084 4.408599 7.281946 5.662866 5.154000 26 C 9.169226 9.211011 2.517348 10.538369 10.579021 27 C 8.161746 7.638579 2.491415 9.467888 9.013012 28 C 10.367354 10.208170 3.789828 11.729590 11.589783 29 C 9.484267 8.808626 3.773571 10.773978 10.173609 30 C 10.516527 10.035366 4.287112 11.844536 11.413357 31 C 11.863861 11.254840 5.718553 13.177848 12.623714 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129722 4.835021 4.175126 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018536 36 H 3.364177 3.039685 5.372624 4.150023 3.879145 37 H 4.544973 4.663375 4.312738 5.510037 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757398 4.831625 7.138668 4.449612 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868389 4.968203 7.983514 6.453462 5.624224 45 H 9.290526 9.600104 2.749769 10.661782 10.942180 46 H 7.405722 6.685405 2.681141 8.666985 8.047801 47 H 11.295332 11.235305 4.663571 12.666271 12.615749 48 H 9.823653 8.890918 4.640233 11.059366 10.223392 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838374 2.544364 9.852565 0.000000 25 C 2.099205 7.726600 5.714578 7.954457 0.000000 26 C 8.875947 3.033853 11.155519 1.407329 9.063027 27 C 8.001407 3.787500 9.818304 1.406721 7.761802 28 C 9.906657 4.420288 12.263364 2.432160 9.877578 29 C 9.128351 4.971502 11.055333 2.432748 8.693630 30 C 10.027863 5.233395 12.225443 2.812985 9.715192 31 C 11.249172 6.641118 13.498507 4.244442 10.784238 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880115 6.150094 4.678785 3.884432 34 H 2.655005 4.679445 5.113996 6.091722 4.152822 35 H 6.455660 4.891443 5.748316 4.940952 6.582763 36 H 6.208040 5.794531 4.341354 6.430627 6.653091 37 H 7.054627 4.629037 5.957214 5.383754 7.647087 38 H 3.702217 5.725632 5.152440 5.656193 3.169584 39 H 4.720124 7.344014 3.376327 7.484933 4.333932 40 H 5.113191 8.550850 2.165306 10.020338 6.412802 41 H 5.821033 9.491562 2.147126 9.899206 5.615811 42 H 1.080712 7.014862 5.213963 8.232234 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542316 44 H 3.144079 8.542258 6.316883 8.513575 1.081195 45 H 9.028761 2.735592 11.396879 2.167922 9.442950 46 H 7.408374 4.055293 8.919104 2.150477 7.064714 47 H 10.753135 5.077761 13.250769 3.414148 10.783612 48 H 9.452521 5.912826 11.209062 3.415005 8.791485 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753355 4.996731 6.856534 6.233056 7.070536 34 H 7.117460 6.553344 8.336163 7.858634 8.671322 35 H 6.285750 4.731287 7.230812 5.922836 7.081804 36 H 7.731111 6.403082 8.795965 7.649458 8.767242 37 H 6.553387 5.577527 7.656664 6.836361 7.786894 38 H 6.978555 5.313260 7.832446 6.386327 7.580600 39 H 8.873546 7.092506 9.763115 8.170072 9.456371 40 H 11.188957 10.286279 12.429133 11.619912 12.634279 41 H 11.280945 9.559431 12.219582 10.643048 11.935787 42 H 9.202417 8.555716 10.313733 9.739220 10.565361 43 H 2.923090 4.331296 4.262424 5.333453 5.311663 44 H 9.618993 8.171200 10.320190 8.979691 10.031970 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388715 3.254059 0.000000 34 H 10.032396 2.624854 1.777951 0.000000 35 H 8.326775 3.063759 4.292659 4.775905 0.000000 36 H 10.050957 2.499848 4.737043 4.549334 1.775347 37 H 9.100848 2.477795 4.869346 4.902252 1.773623 38 H 8.747143 4.050809 2.622791 3.475662 3.514580 39 H 10.606978 4.337896 4.556501 4.591381 3.577392 40 H 13.994432 4.506911 6.160132 4.655470 6.452711 41 H 13.083773 5.824428 6.625308 6.122560 5.582431 42 H 11.833119 4.954414 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729054 5.470218 5.943579 44 H 11.002480 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938953 7.127554 6.753830 46 H 4.603559 5.596203 4.531755 6.060965 3.866223 47 H 2.682171 8.978484 7.733157 9.167187 8.252451 48 H 2.681942 8.070508 6.732441 8.385685 6.132696 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946758 6.149013 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530893 5.380096 4.748426 43 H 6.824784 5.582172 6.726578 8.406962 9.393179 44 H 7.344268 8.397225 3.696191 4.729219 7.238664 45 H 8.043422 6.772435 7.496426 9.374153 11.223457 46 H 5.569915 4.956214 4.421305 6.082939 9.538047 47 H 9.782939 8.574609 8.855613 10.817094 13.327633 48 H 7.892292 7.242810 6.477956 8.146344 11.963436 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538373 7.691182 0.000000 44 H 5.900958 4.174074 9.359435 0.000000 45 H 11.715385 9.233207 2.257570 10.080995 0.000000 46 H 8.547033 8.025223 4.805813 7.450825 4.302911 47 H 13.267587 11.113075 4.708481 11.232106 2.452895 48 H 10.589188 10.151884 6.355263 8.959726 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275219027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1456 729. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000670 -0.000003324 -0.000002373 2 9 0.000000448 -0.000002861 -0.000000812 3 9 -0.000000075 0.000000828 -0.000000197 4 8 -0.000000262 0.000001561 0.000000642 5 7 -0.000000074 -0.000001351 0.000003143 6 7 0.000000209 -0.000000094 -0.000001456 7 7 -0.000000563 0.000000258 0.000004208 8 7 -0.000000442 -0.000001404 0.000005663 9 7 -0.000000426 0.000003473 0.000000002 10 6 0.000000005 -0.000000040 0.000000108 11 6 0.000000278 -0.000000517 -0.000001812 12 6 0.000000018 -0.000001548 0.000001438 13 6 0.000000005 0.000000164 0.000000025 14 6 0.000000206 0.000001106 -0.000003111 15 6 0.000000298 -0.000001108 -0.000001830 16 6 0.000000202 -0.000001239 -0.000000369 17 6 -0.000000304 0.000001823 0.000000327 18 6 0.000000318 -0.000001045 -0.000001666 19 6 0.000000171 -0.000001050 -0.000000524 20 6 -0.000000296 0.000002061 0.000000321 21 6 -0.000000174 -0.000002313 0.000004215 22 6 0.000000611 -0.000002777 -0.000002121 23 6 -0.000000054 0.000000621 -0.000000148 24 6 0.000000143 -0.000000095 -0.000001296 25 6 -0.000000661 0.000000034 0.000005659 26 6 0.000000278 -0.000000941 -0.000001520 27 6 -0.000000117 0.000001700 -0.000000713 28 6 0.000000140 -0.000000034 -0.000001182 29 6 -0.000000301 0.000002628 -0.000000411 30 6 -0.000000160 0.000001750 -0.000000599 31 6 -0.000000303 0.000002705 -0.000000276 32 1 0.000000456 -0.000001610 -0.000002299 33 1 0.000000028 -0.000001648 0.000001543 34 1 0.000000245 -0.000002873 0.000001003 35 1 0.000000027 0.000002235 -0.000002709 36 1 0.000000155 0.000001514 -0.000003194 37 1 0.000000410 0.000000717 -0.000004470 38 1 -0.000000420 0.000001614 0.000001934 39 1 -0.000000443 0.000002931 0.000000698 40 1 0.000000368 -0.000002176 -0.000000841 41 1 -0.000000477 0.000003347 0.000000594 42 1 0.000000002 -0.000003618 0.000003876 43 1 0.000000734 -0.000003799 -0.000002298 44 1 -0.000000876 0.000001057 0.000006661 45 1 0.000000502 -0.000002329 -0.000001920 46 1 -0.000000231 0.000002364 -0.000000593 47 1 0.000000233 -0.000000705 -0.000001335 48 1 -0.000000500 0.000004008 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006661 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000019 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 5.46D-12 DEPred=-1.99D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00237 0.00274 0.00327 0.00529 Eigenvalues --- 0.00706 0.00964 0.01407 0.01429 0.01477 Eigenvalues --- 0.01744 0.01761 0.01928 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02122 0.02132 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02271 0.02404 Eigenvalues --- 0.02446 0.02632 0.02931 0.03762 0.04441 Eigenvalues --- 0.04807 0.04908 0.05330 0.05503 0.05596 Eigenvalues --- 0.05622 0.05813 0.05892 0.06498 0.07148 Eigenvalues --- 0.07967 0.08327 0.08378 0.09406 0.12596 Eigenvalues --- 0.14088 0.14879 0.15606 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16008 0.16026 Eigenvalues --- 0.16043 0.16070 0.16137 0.16396 0.17095 Eigenvalues --- 0.17824 0.18875 0.19475 0.20112 0.21981 Eigenvalues --- 0.22438 0.22750 0.22991 0.23951 0.23998 Eigenvalues --- 0.24239 0.24350 0.24864 0.24958 0.24995 Eigenvalues --- 0.25096 0.25597 0.25776 0.26161 0.26370 Eigenvalues --- 0.27691 0.28250 0.28729 0.28946 0.30505 Eigenvalues --- 0.31243 0.31864 0.33498 0.34309 0.34435 Eigenvalues --- 0.34542 0.34684 0.34713 0.34849 0.35126 Eigenvalues --- 0.35358 0.35435 0.35460 0.35538 0.35624 Eigenvalues --- 0.35666 0.35685 0.35771 0.35950 0.36145 Eigenvalues --- 0.36369 0.40737 0.41175 0.41430 0.41555 Eigenvalues --- 0.42096 0.42625 0.43864 0.44366 0.45258 Eigenvalues --- 0.45644 0.46221 0.46335 0.46968 0.47114 Eigenvalues --- 0.47197 0.48159 0.48829 0.49537 0.50519 Eigenvalues --- 0.51253 0.53017 0.53698 0.55046 0.59531 Eigenvalues --- 0.62566 0.63502 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.90683972D-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: 0.66140 0.33860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 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D115 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.624836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779738 2.571919 2 9 0 -3.577714 -1.139374 1.743044 3 9 0 -7.049495 -1.127892 -1.420578 4 8 0 -0.882474 0.274261 -1.279842 5 7 0 -2.122204 2.064594 0.712255 6 7 0 1.551519 -1.020708 0.240346 7 7 0 -1.799304 2.770922 -0.407631 8 7 0 -3.447534 3.818516 0.734517 9 7 0 8.667947 0.997587 -1.656684 10 6 0 -1.573668 -0.217523 -0.146143 11 6 0 -0.893197 -1.575571 0.259527 12 6 0 -1.443141 0.809671 1.014597 13 6 0 -3.058501 -0.466905 -0.481499 14 6 0 -0.817703 -2.546638 -0.933204 15 6 0 0.479843 -1.401608 0.870018 16 6 0 -3.987539 -0.910940 0.464908 17 6 0 -3.547697 -0.259340 -1.777333 18 6 0 2.666005 -0.992334 1.062350 19 6 0 -5.327030 -1.140652 0.184133 20 6 0 -4.884639 -0.475753 -2.111485 21 6 0 -3.105100 2.705770 1.373525 22 6 0 2.426252 -1.373267 2.361510 23 6 0 -5.752016 -0.913005 -1.119122 24 6 0 3.961065 -0.571656 0.497226 25 6 0 -2.625350 3.807705 -0.347592 26 6 0 5.140640 -0.577309 1.264783 27 6 0 4.032758 -0.150744 -0.843131 28 6 0 6.350610 -0.175371 0.717307 29 6 0 5.237993 0.253163 -1.402087 30 6 0 6.408465 0.244201 -0.624154 31 6 0 7.654374 0.659505 -1.193630 32 1 0 -1.532751 -2.017326 1.027983 33 1 0 -0.384687 1.023921 1.175166 34 1 0 -1.874324 0.421570 1.936262 35 1 0 -0.168713 -2.145025 -1.712402 36 1 0 -1.810740 -2.717945 -1.355521 37 1 0 -0.414580 -3.508323 -0.604833 38 1 0 -1.072683 1.231626 -1.347244 39 1 0 -2.850942 0.074013 -2.536567 40 1 0 -6.007273 -1.483051 0.954146 41 1 0 -5.250566 -0.311566 -3.118364 42 1 0 -3.526918 2.336721 2.297544 43 1 0 3.115759 -1.435857 3.190194 44 1 0 -2.626831 4.576630 -1.107679 45 1 0 5.120049 -0.900954 2.299503 46 1 0 3.128126 -0.144084 -1.438736 47 1 0 7.251983 -0.185297 1.320019 48 1 0 5.279287 0.576191 -2.436543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154490 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820584 7 N 6.013148 4.804016 6.617501 2.799043 1.362831 8 N 7.242616 5.061102 6.487334 4.816525 2.198463 9 N 9.384204 12.887240 15.862263 9.585184 11.098546 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742031 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951303 14 C 3.921294 4.093941 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282435 10.028671 4.436422 5.691601 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696585 21 C 6.043814 3.891664 6.169459 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188590 5.935266 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228137 6.633416 25 C 7.157677 5.454480 6.714497 4.048694 2.101158 26 C 4.723067 8.749534 12.494546 6.593800 7.748151 27 C 4.999944 8.098455 11.140224 4.952864 6.723876 28 C 6.100916 10.027614 13.602965 7.517199 8.763905 29 C 6.319805 9.462964 12.364870 6.121724 7.869194 30 C 6.794745 10.355756 13.551148 7.320426 8.824519 31 C 8.222122 11.748184 14.813847 8.545972 10.059232 32 H 2.777828 2.337517 6.100902 3.316668 4.136328 33 H 3.336382 3.898430 7.469126 2.614737 2.077559 34 H 3.494540 2.318495 6.360157 3.368797 2.063774 35 H 4.399913 4.957089 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133801 5.219712 37 H 3.803862 4.596723 7.096055 3.870724 5.975626 38 H 5.272799 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879215 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952689 3.520411 6.183568 4.903521 2.135514 43 H 2.455643 6.854540 11.166308 6.236313 6.769756 44 H 8.089634 6.457826 7.224918 4.645729 3.142791 45 H 4.451920 8.718805 12.727462 7.086828 7.985239 46 H 4.934440 7.488833 10.225075 4.035489 6.088594 47 H 6.797086 10.879869 14.592177 8.552185 9.659542 48 H 7.142884 9.942765 12.487391 6.276656 8.179996 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689629 12.667294 0.000000 10 C 3.249811 3.008337 4.536138 10.423478 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594126 2.448692 3.626180 10.459691 1.555469 13 C 4.698941 3.474847 4.471563 11.875831 1.542525 14 C 3.052687 5.432883 7.086077 10.151971 2.572105 15 C 1.300024 4.923099 6.533938 8.898618 2.579059 16 C 5.544695 4.371019 4.767814 12.973239 2.584760 17 C 5.536489 3.757054 4.790442 12.280731 2.561117 18 C 1.385126 6.021787 7.786341 6.883040 4.476116 19 C 6.879825 5.300514 5.331864 14.276556 3.879301 20 C 6.874025 4.792005 5.348434 13.640020 3.858987 21 C 6.070819 2.209495 1.328079 12.276184 3.633225 22 C 2.321378 6.534353 8.006440 7.792663 4.860394 23 C 7.429763 5.449906 5.579777 14.555915 4.346145 24 C 2.464456 6.721119 8.614943 5.408936 5.583242 25 C 6.411355 1.326979 1.359067 11.711064 4.165222 26 C 3.758705 7.884823 9.662359 4.843260 6.870377 27 C 2.843819 6.537487 8.613871 4.844121 5.649979 28 C 4.896260 8.738834 10.580881 3.518766 7.971292 29 C 4.232071 7.539999 9.628873 3.519030 6.942453 30 C 5.092866 8.590616 10.571776 2.595952 8.009752 31 C 6.490319 9.718431 11.702541 1.164495 9.328621 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967035 2.749254 4.169528 9.485265 2.168114 34 H 4.085670 3.319475 3.931720 11.152602 2.198919 35 H 2.834874 5.341141 7.232006 9.379001 2.853477 36 H 4.090500 5.570125 7.054976 11.121994 2.787635 37 H 3.281478 6.433138 8.042092 10.193228 3.518983 38 H 3.805245 1.944295 4.082358 9.748353 1.947732 39 H 5.318958 3.593275 5.007716 11.589304 2.725903 40 H 7.606485 6.136590 5.891274 15.110661 4.740153 41 H 7.619198 5.362930 5.929013 14.056151 4.728903 42 H 6.426113 3.239005 2.155242 12.889683 4.038683 43 H 3.364639 7.402646 8.758744 7.761487 5.882704 44 H 7.113788 2.106051 2.154526 11.860984 5.001761 45 H 4.121756 8.287864 9.905859 5.643000 7.159197 46 H 2.464442 5.817215 7.979005 5.660436 4.876787 47 H 5.861646 9.677282 11.439099 3.502133 8.946663 48 H 4.859225 7.683734 9.834922 3.502681 7.269037 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732940 8.383770 6.649154 4.749562 27 C 5.245095 5.861657 7.107509 5.410674 4.137964 28 C 7.392081 7.861376 9.489652 7.728635 5.999407 29 C 6.610349 7.126543 8.378412 6.688064 5.526366 30 C 7.576723 8.040708 9.494707 7.752536 6.331651 31 C 8.953670 9.362884 10.795444 9.062189 7.744722 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162746 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623605 6.488172 41 H 5.656370 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662780 43 H 4.967902 5.528036 7.248564 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021541 45 H 6.385588 6.903092 8.649338 6.958130 4.881147 46 H 4.593940 5.274938 6.268561 4.647300 3.731637 47 H 8.330754 8.757192 10.470475 8.704756 6.895201 48 H 7.070956 7.560153 8.627221 7.013228 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349216 6.861375 4.598542 5.043227 22 C 6.704294 7.352477 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851920 1.474285 9.310773 9.222854 25 C 4.978084 4.408598 7.281946 5.662865 5.154000 26 C 9.169229 9.211013 2.517348 10.538371 10.579022 27 C 8.161742 7.638575 2.491415 9.467884 9.013008 28 C 10.367356 10.208171 3.789828 11.729591 11.589784 29 C 9.484263 8.808621 3.773571 10.773974 10.173605 30 C 10.516525 10.035364 4.287112 11.844535 11.413356 31 C 11.863860 11.254838 5.718553 13.177847 12.623712 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129722 4.835021 4.175126 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018535 36 H 3.364176 3.039685 5.372624 4.150022 3.879145 37 H 4.544973 4.663375 4.312737 5.510036 5.607843 38 H 4.046093 2.921241 4.972919 5.106103 4.246200 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831624 7.138670 4.449610 5.403050 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868389 4.968203 7.983514 6.453462 5.624224 45 H 9.290532 9.600108 2.749769 10.661787 10.942183 46 H 7.405714 6.685397 2.681141 8.666978 8.047794 47 H 11.295336 11.235308 4.663571 12.666274 12.615751 48 H 9.823646 8.890911 4.640233 11.059360 10.223386 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838374 2.544364 9.852565 0.000000 25 C 2.099205 7.726602 5.714578 7.954456 0.000000 26 C 8.875960 3.033853 11.155521 1.407329 9.063040 27 C 8.001392 3.787500 9.818300 1.406721 7.761783 28 C 9.906667 4.420288 12.263365 2.432160 9.877588 29 C 9.128335 4.971502 11.055329 2.432748 8.693611 30 C 10.027860 5.233395 12.225442 2.812985 9.715187 31 C 11.249168 6.641118 13.498505 4.244441 10.784232 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880116 6.150095 4.678785 3.884432 34 H 2.655005 4.679447 5.113996 6.091722 4.152822 35 H 6.455659 4.891443 5.748315 4.940952 6.582763 36 H 6.208040 5.794530 4.341353 6.430627 6.653091 37 H 7.054627 4.629036 5.957213 5.383754 7.647087 38 H 3.702216 5.725633 5.152440 5.656192 3.169584 39 H 4.720123 7.344014 3.376327 7.484932 4.333931 40 H 5.113190 8.550851 2.165306 10.020338 6.412802 41 H 5.821032 9.491562 2.147126 9.899205 5.615811 42 H 1.080712 7.014866 5.213961 8.232235 3.158063 43 H 7.691063 1.079840 9.873247 2.951858 8.542318 44 H 3.144079 8.542260 6.316883 8.513573 1.081195 45 H 9.028786 2.735593 11.396882 2.167922 9.442974 46 H 7.408346 4.055292 8.919098 2.150477 7.064680 47 H 10.753153 5.077761 13.250772 3.414148 10.783630 48 H 9.452495 5.912826 11.209056 3.415005 8.791454 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753365 4.996718 6.856542 6.233044 7.070533 34 H 7.117469 6.553334 8.336170 7.858625 8.671320 35 H 6.285745 4.731294 7.230808 5.922843 7.081804 36 H 7.731106 6.403088 8.795961 7.649463 8.767243 37 H 6.553379 5.577538 7.656658 6.836371 7.786896 38 H 6.978561 5.313248 7.832451 6.386315 7.580597 39 H 8.873548 7.092500 9.763116 8.170067 9.456368 40 H 11.188960 10.286276 12.429134 11.619908 12.634278 41 H 11.280946 9.559427 12.219582 10.643044 11.935785 42 H 9.202431 8.555702 10.313744 9.739207 10.565359 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619005 8.171180 10.320200 8.979671 10.031965 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388713 3.254059 0.000000 34 H 10.032394 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292659 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100851 2.477795 4.869346 4.902252 1.773624 38 H 8.747139 4.050809 2.622791 3.475662 3.514580 39 H 10.606976 4.337896 4.556501 4.591381 3.577391 40 H 13.994430 4.506911 6.160132 4.655470 6.452711 41 H 13.083771 5.824428 6.625308 6.122560 5.582431 42 H 11.833117 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729056 5.470220 5.943578 44 H 11.002474 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864604 5.938972 7.127570 6.753820 46 H 4.603559 5.596205 4.531730 6.060947 3.866239 47 H 2.682171 8.978483 7.733170 9.167198 8.252444 48 H 2.681942 8.070509 6.732422 8.385670 6.132706 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946758 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380095 4.748425 43 H 6.824783 5.582171 6.726578 8.406962 9.393181 44 H 7.344267 8.397224 3.696190 4.729218 7.238664 45 H 8.043413 6.772419 7.496438 9.374157 11.223462 46 H 5.569927 4.956234 4.421283 6.082930 9.538041 47 H 9.782933 8.574598 8.855621 10.817097 13.327636 48 H 7.892301 7.242825 6.477938 8.146336 11.963430 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538374 7.691185 0.000000 44 H 5.900958 4.174074 9.359437 0.000000 45 H 11.715387 9.233232 2.257572 10.081020 0.000000 46 H 8.547027 8.025197 4.805812 7.450789 4.302911 47 H 13.267589 11.113093 4.708482 11.232125 2.452895 48 H 10.589182 10.151861 6.355262 8.959692 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276125430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2694 1959. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000680 -0.000003327 -0.000002358 2 9 0.000000447 -0.000002867 -0.000000799 3 9 -0.000000084 0.000000824 -0.000000202 4 8 -0.000000258 0.000001545 0.000000640 5 7 -0.000000195 -0.000001262 0.000003215 6 7 0.000000197 -0.000000110 -0.000001491 7 7 -0.000000487 0.000000256 0.000004096 8 7 -0.000000430 -0.000001520 0.000005759 9 7 -0.000000492 0.000003448 0.000000032 10 6 -0.000000014 -0.000000060 0.000000086 11 6 0.000000267 -0.000000491 -0.000001822 12 6 0.000000038 -0.000001581 0.000001444 13 6 -0.000000026 0.000000170 0.000000017 14 6 0.000000208 0.000001101 -0.000003117 15 6 0.000000351 -0.000001106 -0.000001816 16 6 0.000000207 -0.000001226 -0.000000422 17 6 -0.000000266 0.000001816 0.000000374 18 6 0.000000313 -0.000001024 -0.000001637 19 6 0.000000189 -0.000001053 -0.000000504 20 6 -0.000000291 0.000002067 0.000000303 21 6 -0.000000203 -0.000002308 0.000004264 22 6 0.000000585 -0.000002798 -0.000002128 23 6 -0.000000064 0.000000620 -0.000000125 24 6 0.000000157 -0.000000095 -0.000001292 25 6 -0.000000643 0.000000063 0.000005634 26 6 0.000000241 -0.000000939 -0.000001508 27 6 -0.000000144 0.000001686 -0.000000723 28 6 0.000000116 -0.000000059 -0.000001073 29 6 -0.000000375 0.000002612 -0.000000464 30 6 -0.000000211 0.000001737 -0.000000586 31 6 -0.000000095 0.000002775 -0.000000373 32 1 0.000000458 -0.000001610 -0.000002302 33 1 0.000000032 -0.000001634 0.000001549 34 1 0.000000246 -0.000002869 0.000000999 35 1 0.000000023 0.000002234 -0.000002701 36 1 0.000000164 0.000001515 -0.000003188 37 1 0.000000407 0.000000724 -0.000004471 38 1 -0.000000422 0.000001618 0.000001942 39 1 -0.000000447 0.000002931 0.000000697 40 1 0.000000367 -0.000002177 -0.000000845 41 1 -0.000000485 0.000003350 0.000000585 42 1 0.000000027 -0.000003595 0.000003819 43 1 0.000000729 -0.000003801 -0.000002301 44 1 -0.000000872 0.000001061 0.000006647 45 1 0.000000509 -0.000002301 -0.000001925 46 1 -0.000000218 0.000002348 -0.000000592 47 1 0.000000253 -0.000000682 -0.000001326 48 1 -0.000000488 0.000003997 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000020 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -5.91D-12 DEPred=-3.62D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00239 0.00297 0.00335 0.00536 Eigenvalues --- 0.00704 0.00964 0.01408 0.01424 0.01475 Eigenvalues --- 0.01745 0.01755 0.01926 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02105 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02272 0.02405 Eigenvalues --- 0.02445 0.02639 0.02928 0.03759 0.04531 Eigenvalues --- 0.04808 0.04927 0.05332 0.05505 0.05622 Eigenvalues --- 0.05626 0.05826 0.05890 0.06507 0.07150 Eigenvalues --- 0.07919 0.08332 0.08381 0.09407 0.12648 Eigenvalues --- 0.14101 0.14962 0.15680 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16026 Eigenvalues --- 0.16042 0.16074 0.16135 0.16414 0.17092 Eigenvalues --- 0.17821 0.18910 0.19555 0.20120 0.21987 Eigenvalues --- 0.22441 0.22759 0.23064 0.23987 0.24023 Eigenvalues --- 0.24240 0.24356 0.24864 0.24975 0.25003 Eigenvalues --- 0.25097 0.25598 0.25777 0.26170 0.26390 Eigenvalues --- 0.27740 0.28246 0.28770 0.28963 0.30630 Eigenvalues --- 0.31309 0.31827 0.33022 0.34326 0.34433 Eigenvalues --- 0.34542 0.34665 0.34717 0.34848 0.35129 Eigenvalues --- 0.35356 0.35435 0.35462 0.35537 0.35627 Eigenvalues --- 0.35667 0.35695 0.35740 0.35958 0.36142 Eigenvalues --- 0.36211 0.40777 0.41204 0.41438 0.41551 Eigenvalues --- 0.42090 0.42636 0.43890 0.44310 0.45238 Eigenvalues --- 0.45671 0.46240 0.46338 0.46937 0.47116 Eigenvalues --- 0.47191 0.48154 0.48811 0.49529 0.50663 Eigenvalues --- 0.51272 0.53073 0.53710 0.55061 0.59469 Eigenvalues --- 0.62258 0.63505 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.05508292D-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: 0.43322 0.56678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 -0.00000 0.00000 0.00000 2.65590 R50 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D43 1.10784 -0.00000 0.00000 -0.00000 -0.00000 1.10784 D44 -0.99234 0.00000 0.00000 -0.00000 -0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 -0.00000 -0.00000 -0.97831 D46 -3.06476 -0.00000 0.00000 -0.00000 -0.00000 -3.06476 D47 1.11824 0.00000 0.00000 -0.00000 -0.00000 1.11824 D48 -3.10265 -0.00000 -0.00000 -0.00000 -0.00000 -3.10265 D49 0.04331 -0.00000 -0.00000 -0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 -0.00000 -0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 -0.00000 -0.00000 -0.00000 -2.01389 D52 -0.99260 0.00000 -0.00000 -0.00000 -0.00000 -0.99260 D53 2.15335 0.00000 -0.00000 -0.00000 -0.00000 2.15335 D54 1.12846 -0.00000 0.00000 -0.00000 0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 -0.00000 0.00000 -3.06315 D57 -1.08209 0.00000 0.00000 0.00000 0.00000 -1.08209 D58 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D59 1.00949 0.00000 0.00000 0.00000 0.00000 1.00949 D60 -3.12118 -0.00000 0.00000 -0.00000 0.00000 -3.12118 D61 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0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13819 0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13923 0.00000 -0.00000 0.00000 -0.00000 -3.13923 D102 0.00597 -0.00000 -0.00000 0.00000 -0.00000 0.00596 D103 0.00185 0.00000 -0.00000 0.00000 -0.00000 0.00185 D104 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D105 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D111 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.807173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779740 2.571917 2 9 0 -3.577714 -1.139377 1.743043 3 9 0 -7.049495 -1.127890 -1.420578 4 8 0 -0.882475 0.274263 -1.279842 5 7 0 -2.122204 2.064593 0.712257 6 7 0 1.551519 -1.020709 0.240345 7 7 0 -1.799304 2.770923 -0.407628 8 7 0 -3.447533 3.818516 0.734522 9 7 0 8.667947 0.997586 -1.656684 10 6 0 -1.573668 -0.217523 -0.146143 11 6 0 -0.893197 -1.575571 0.259525 12 6 0 -1.443141 0.809670 1.014598 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546637 -0.933207 15 6 0 0.479843 -1.401609 0.870016 16 6 0 -3.987539 -0.910941 0.464907 17 6 0 -3.547697 -0.259338 -1.777333 18 6 0 2.666005 -0.992334 1.062349 19 6 0 -5.327030 -1.140652 0.184133 20 6 0 -4.884639 -0.475750 -2.111485 21 6 0 -3.105100 2.705769 1.373529 22 6 0 2.426251 -1.373269 2.361509 23 6 0 -5.752016 -0.913004 -1.119122 24 6 0 3.961065 -0.571656 0.497225 25 6 0 -2.625349 3.807705 -0.347587 26 6 0 5.140637 -0.577297 1.264787 27 6 0 4.032761 -0.150757 -0.843136 28 6 0 6.350607 -0.175359 0.717310 29 6 0 5.237996 0.253151 -1.402091 30 6 0 6.408466 0.244200 -0.624154 31 6 0 7.654375 0.659503 -1.193630 32 1 0 -1.532750 -2.017327 1.027981 33 1 0 -0.384687 1.023920 1.175167 34 1 0 -1.874324 0.421568 1.936263 35 1 0 -0.168713 -2.145023 -1.712405 36 1 0 -1.810740 -2.717944 -1.355524 37 1 0 -0.414580 -3.508322 -0.604837 38 1 0 -1.072683 1.231627 -1.347242 39 1 0 -2.850942 0.074016 -2.536566 40 1 0 -6.007273 -1.483052 0.954145 41 1 0 -5.250567 -0.311562 -3.118363 42 1 0 -3.526917 2.336719 2.297547 43 1 0 3.115758 -1.435860 3.190193 44 1 0 -2.626831 4.576632 -1.107674 45 1 0 5.120044 -0.900931 2.299510 46 1 0 3.128130 -0.144105 -1.438743 47 1 0 7.251978 -0.185276 1.320026 48 1 0 5.279292 0.576168 -2.436550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154489 3.666941 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820584 7 N 6.013148 4.804016 6.617501 2.799043 1.362831 8 N 7.242615 5.061103 6.487335 4.816525 2.198463 9 N 9.384204 12.887241 15.862263 9.585185 11.098547 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742030 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951303 14 C 3.921294 4.093941 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282435 10.028671 4.436421 5.691600 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696585 21 C 6.043813 3.891665 6.169460 4.229972 1.347023 22 C 1.723888 6.040265 10.205595 5.188590 5.935265 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228137 6.633415 25 C 7.157676 5.454480 6.714498 4.048694 2.101158 26 C 4.723067 8.749532 12.494545 6.593798 7.748144 27 C 4.999944 8.098458 11.140226 4.952868 6.723884 28 C 6.100916 10.027613 13.602964 7.517197 8.763900 29 C 6.319805 9.462967 12.364872 6.121728 7.869201 30 C 6.794745 10.355756 13.551149 7.320427 8.824520 31 C 8.222122 11.748184 14.813848 8.545973 10.059233 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336381 3.898430 7.469126 2.614737 2.077559 34 H 3.494539 2.318495 6.360157 3.368797 2.063774 35 H 4.399913 4.957089 6.961673 2.559201 5.236027 36 H 4.789104 3.900665 5.475131 3.133800 5.219712 37 H 3.803862 4.596723 7.096055 3.870724 5.975626 38 H 5.272799 4.631059 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879215 40 H 6.968394 2.577447 2.617571 5.860240 5.266694 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952688 3.520412 6.183569 4.903521 2.135514 43 H 2.455643 6.854539 11.166308 6.236313 6.769755 44 H 8.089633 6.457826 7.224918 4.645729 3.142791 45 H 4.451920 8.718801 12.727460 7.086823 7.985227 46 H 4.934441 7.488837 10.225078 4.035497 6.088609 47 H 6.797086 10.879866 14.592175 8.552182 9.659533 48 H 7.142884 9.942768 12.487394 6.276662 8.180008 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975158 2.262436 0.000000 9 N 7.636477 10.689631 12.667296 0.000000 10 C 3.249812 3.008337 4.536138 10.423479 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594127 2.448692 3.626180 10.459693 1.555469 13 C 4.698941 3.474846 4.471564 11.875832 1.542525 14 C 3.052687 5.432883 7.086078 10.151971 2.572105 15 C 1.300024 4.923099 6.533938 8.898618 2.579059 16 C 5.544695 4.371019 4.767815 12.973240 2.584760 17 C 5.536490 3.757053 4.790443 12.280732 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879825 5.300514 5.331865 14.276557 3.879301 20 C 6.874025 4.792004 5.348434 13.640021 3.858987 21 C 6.070819 2.209495 1.328079 12.276185 3.633225 22 C 2.321377 6.534352 8.006439 7.792663 4.860393 23 C 7.429763 5.449906 5.579778 14.555916 4.346145 24 C 2.464456 6.721119 8.614943 5.408936 5.583242 25 C 6.411355 1.326979 1.359067 11.711066 4.165222 26 C 3.758705 7.884816 9.662351 4.843260 6.870375 27 C 2.843819 6.537496 8.613880 4.844121 5.649982 28 C 4.896260 8.738828 10.580874 3.518766 7.971290 29 C 4.232071 7.540008 9.628881 3.519030 6.942456 30 C 5.092866 8.590617 10.571776 2.595952 8.009753 31 C 6.490319 9.718433 11.702542 1.164495 9.328621 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967035 2.749254 4.169527 9.485266 2.168114 34 H 4.085670 3.319475 3.931720 11.152603 2.198919 35 H 2.834874 5.341141 7.232006 9.379001 2.853477 36 H 4.090500 5.570125 7.054976 11.121994 2.787635 37 H 3.281478 6.433138 8.042092 10.193228 3.518983 38 H 3.805245 1.944295 4.082358 9.748355 1.947732 39 H 5.318959 3.593275 5.007716 11.589305 2.725903 40 H 7.606485 6.136590 5.891275 15.110661 4.740153 41 H 7.619198 5.362930 5.929014 14.056152 4.728903 42 H 6.426113 3.239005 2.155242 12.889684 4.038683 43 H 3.364639 7.402646 8.758743 7.761487 5.882703 44 H 7.113788 2.106051 2.154526 11.860986 5.001761 45 H 4.121756 8.287851 9.905844 5.643000 7.159193 46 H 2.464442 5.817232 7.979022 5.660436 4.876793 47 H 5.861646 9.677273 11.439087 3.502133 8.946660 48 H 4.859225 7.683748 9.834937 3.502681 7.269041 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595502 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642369 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197924 6.732934 8.383768 6.649158 4.749562 27 C 5.245095 5.861663 7.107512 5.410671 4.137964 28 C 7.392081 7.861372 9.489650 7.728638 5.999407 29 C 6.610349 7.126548 8.378414 6.688061 5.526366 30 C 7.576723 8.040709 9.494708 7.752535 6.331651 31 C 8.953670 9.362885 10.795445 9.062189 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162746 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656370 5.730186 3.432540 5.424089 7.066326 42 H 5.137707 2.884434 3.975276 6.451727 5.662780 43 H 4.967902 5.528035 7.248564 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021541 45 H 6.385589 6.903082 8.649334 6.958135 4.881147 46 H 4.593940 5.274949 6.268566 4.647293 3.731637 47 H 8.330754 8.757186 10.470472 8.704760 6.895201 48 H 7.070956 7.560162 8.627225 7.013223 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832086 4.349217 6.861374 4.598543 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222854 25 C 4.978085 4.408598 7.281945 5.662866 5.154000 26 C 9.169227 9.211012 2.517348 10.538370 10.579021 27 C 8.161744 7.638577 2.491415 9.467886 9.013010 28 C 10.367355 10.208170 3.789828 11.729590 11.589784 29 C 9.484265 8.808624 3.773571 10.773976 10.173607 30 C 10.516526 10.035365 4.287112 11.844535 11.413356 31 C 11.863861 11.254839 5.718553 13.177848 12.623713 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129722 4.835021 4.175125 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018536 36 H 3.364176 3.039685 5.372624 4.150023 3.879145 37 H 4.544973 4.663375 4.312738 5.510036 5.607844 38 H 4.046093 2.921241 4.972919 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757398 4.831625 7.138669 4.449611 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868389 4.968203 7.983514 6.453463 5.624224 45 H 9.290529 9.600105 2.749769 10.661784 10.942181 46 H 7.405718 6.685401 2.681141 8.666982 8.047797 47 H 11.295334 11.235306 4.663571 12.666272 12.615749 48 H 9.823649 8.890915 4.640233 11.059363 10.223389 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838374 2.544364 9.852565 0.000000 25 C 2.099205 7.726601 5.714579 7.954455 0.000000 26 C 8.875952 3.033853 11.155520 1.407329 9.063032 27 C 8.001400 3.787500 9.818302 1.406721 7.761793 28 C 9.906661 4.420288 12.263364 2.432160 9.877581 29 C 9.128343 4.971502 11.055331 2.432748 8.693620 30 C 10.027861 5.233395 12.225442 2.812985 9.715188 31 C 11.249169 6.641118 13.498506 4.244442 10.784234 32 H 4.989923 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880115 6.150094 4.678785 3.884432 34 H 2.655005 4.679447 5.113996 6.091722 4.152822 35 H 6.455659 4.891443 5.748316 4.940952 6.582763 36 H 6.208040 5.794531 4.341353 6.430627 6.653091 37 H 7.054627 4.629037 5.957213 5.383755 7.647087 38 H 3.702216 5.725632 5.152440 5.656192 3.169583 39 H 4.720123 7.344014 3.376327 7.484933 4.333931 40 H 5.113191 8.550851 2.165306 10.020338 6.412802 41 H 5.821032 9.491562 2.147126 9.899206 5.615811 42 H 1.080712 7.014864 5.213962 8.232234 3.158063 43 H 7.691062 1.079840 9.873247 2.951858 8.542317 44 H 3.144079 8.542259 6.316883 8.513573 1.081195 45 H 9.028771 2.735592 11.396880 2.167922 9.442960 46 H 7.408361 4.055292 8.919101 2.150477 7.064698 47 H 10.753142 5.077761 13.250770 3.414148 10.783619 48 H 9.452509 5.912826 11.209059 3.415005 8.791470 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753359 4.996725 6.856537 6.233050 7.070534 34 H 7.117464 6.553340 8.336166 7.858630 8.671321 35 H 6.285748 4.731290 7.230811 5.922839 7.081804 36 H 7.731109 6.403085 8.795964 7.649461 8.767243 37 H 6.553384 5.577533 7.656662 6.836366 7.786896 38 H 6.978557 5.313254 7.832448 6.386321 7.580598 39 H 8.873547 7.092503 9.763115 8.170070 9.456369 40 H 11.188958 10.286278 12.429133 11.619910 12.634279 41 H 11.280946 9.559429 12.219582 10.643046 11.935786 42 H 9.202423 8.555709 10.313738 9.739214 10.565359 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.618997 8.171190 10.320193 8.979680 10.031966 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388714 3.254059 0.000000 34 H 10.032395 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292659 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100850 2.477795 4.869346 4.902252 1.773624 38 H 8.747141 4.050809 2.622791 3.475662 3.514580 39 H 10.606977 4.337896 4.556501 4.591380 3.577392 40 H 13.994431 4.506911 6.160132 4.655470 6.452711 41 H 13.083772 5.824428 6.625308 6.122560 5.582431 42 H 11.833117 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729055 5.470219 5.943578 44 H 11.002476 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864605 5.938961 7.127561 6.753826 46 H 4.603559 5.596204 4.531743 6.060957 3.866230 47 H 2.682171 8.978483 7.733162 9.167191 8.252448 48 H 2.681942 8.070508 6.732432 8.385678 6.132701 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204984 4.743478 2.432439 0.000000 40 H 4.946758 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380095 4.748426 43 H 6.824784 5.582172 6.726578 8.406962 9.393180 44 H 7.344267 8.397224 3.696190 4.729218 7.238664 45 H 8.043418 6.772428 7.496431 9.374154 11.223460 46 H 5.569920 4.956223 4.421295 6.082935 9.538044 47 H 9.782936 8.574605 8.855616 10.817095 13.327634 48 H 7.892296 7.242817 6.477948 8.146340 11.963433 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538373 7.691184 0.000000 44 H 5.900958 4.174074 9.359436 0.000000 45 H 11.715386 9.233218 2.257571 10.081005 0.000000 46 H 8.547030 8.025211 4.805812 7.450808 4.302911 47 H 13.267588 11.113082 4.708482 11.232113 2.452895 48 H 10.589185 10.151873 6.355263 8.959709 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275710862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 4 cycles NFock= 4 Conv=0.62D-09 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003320 -0.000002368 2 9 0.000000453 -0.000002868 -0.000000776 3 9 -0.000000083 0.000000825 -0.000000203 4 8 -0.000000267 0.000001549 0.000000646 5 7 -0.000000293 -0.000001202 0.000003276 6 7 0.000000154 -0.000000112 -0.000001500 7 7 -0.000000440 0.000000250 0.000004057 8 7 -0.000000473 -0.000001592 0.000005882 9 7 -0.000000459 0.000003457 0.000000016 10 6 -0.000000027 -0.000000068 0.000000076 11 6 0.000000268 -0.000000505 -0.000001834 12 6 0.000000051 -0.000001608 0.000001442 13 6 -0.000000028 0.000000170 0.000000017 14 6 0.000000209 0.000001110 -0.000003122 15 6 0.000000349 -0.000001100 -0.000001825 16 6 0.000000203 -0.000001211 -0.000000478 17 6 -0.000000238 0.000001817 0.000000407 18 6 0.000000299 -0.000001040 -0.000001626 19 6 0.000000191 -0.000001053 -0.000000503 20 6 -0.000000290 0.000002068 0.000000297 21 6 -0.000000196 -0.000002302 0.000004253 22 6 0.000000588 -0.000002804 -0.000002086 23 6 -0.000000075 0.000000608 -0.000000101 24 6 0.000000174 -0.000000088 -0.000001285 25 6 -0.000000598 0.000000056 0.000005570 26 6 0.000000279 -0.000000939 -0.000001494 27 6 -0.000000134 0.000001698 -0.000000752 28 6 0.000000132 -0.000000030 -0.000001163 29 6 -0.000000275 0.000002625 -0.000000423 30 6 -0.000000156 0.000001760 -0.000000619 31 6 -0.000000278 0.000002715 -0.000000287 32 1 0.000000462 -0.000001611 -0.000002299 33 1 0.000000038 -0.000001634 0.000001550 34 1 0.000000250 -0.000002865 0.000000993 35 1 0.000000016 0.000002229 -0.000002693 36 1 0.000000172 0.000001516 -0.000003184 37 1 0.000000407 0.000000726 -0.000004471 38 1 -0.000000419 0.000001615 0.000001939 39 1 -0.000000448 0.000002930 0.000000695 40 1 0.000000369 -0.000002175 -0.000000849 41 1 -0.000000488 0.000003350 0.000000576 42 1 0.000000049 -0.000003575 0.000003769 43 1 0.000000726 -0.000003798 -0.000002309 44 1 -0.000000875 0.000001082 0.000006630 45 1 0.000000507 -0.000002319 -0.000001931 46 1 -0.000000235 0.000002360 -0.000000591 47 1 0.000000241 -0.000000702 -0.000001330 48 1 -0.000000502 0.000004004 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000012 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 1.23D-11 DEPred=-2.81D-12 R=-4.37D+00 Trust test=-4.37D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00237 0.00271 0.00324 0.00530 Eigenvalues --- 0.00705 0.00964 0.01409 0.01427 0.01476 Eigenvalues --- 0.01747 0.01761 0.01930 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02272 0.02403 Eigenvalues --- 0.02446 0.02636 0.02929 0.03762 0.04482 Eigenvalues --- 0.04810 0.04918 0.05334 0.05504 0.05605 Eigenvalues --- 0.05622 0.05819 0.05889 0.06511 0.07152 Eigenvalues --- 0.07962 0.08324 0.08383 0.09406 0.12600 Eigenvalues --- 0.14082 0.14884 0.15622 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16008 0.16027 Eigenvalues --- 0.16044 0.16071 0.16133 0.16399 0.17101 Eigenvalues --- 0.17819 0.18887 0.19505 0.20106 0.21982 Eigenvalues --- 0.22441 0.22747 0.23006 0.23961 0.24004 Eigenvalues --- 0.24240 0.24352 0.24863 0.24958 0.24995 Eigenvalues --- 0.25098 0.25595 0.25777 0.26169 0.26387 Eigenvalues --- 0.27743 0.28268 0.28775 0.28966 0.30572 Eigenvalues --- 0.31320 0.31860 0.33358 0.34317 0.34435 Eigenvalues --- 0.34543 0.34683 0.34717 0.34849 0.35131 Eigenvalues --- 0.35365 0.35435 0.35461 0.35538 0.35626 Eigenvalues --- 0.35666 0.35690 0.35769 0.35946 0.36148 Eigenvalues --- 0.36296 0.40733 0.41162 0.41421 0.41537 Eigenvalues --- 0.42093 0.42634 0.43905 0.44344 0.45264 Eigenvalues --- 0.45658 0.46225 0.46330 0.46950 0.47116 Eigenvalues --- 0.47189 0.48156 0.48825 0.49542 0.50591 Eigenvalues --- 0.51265 0.53043 0.53696 0.55068 0.59498 Eigenvalues --- 0.62502 0.63472 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.49398528D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.60528469D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 -0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 -0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 0.00000 0.00000 0.00000 2.07090 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 -0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 -0.00000 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-0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.105272D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779737 2.571919 2 9 0 -3.577713 -1.139373 1.743045 3 9 0 -7.049495 -1.127892 -1.420577 4 8 0 -0.882475 0.274262 -1.279843 5 7 0 -2.122204 2.064594 0.712254 6 7 0 1.551519 -1.020708 0.240346 7 7 0 -1.799305 2.770922 -0.407632 8 7 0 -3.447535 3.818516 0.734518 9 7 0 8.667948 0.997586 -1.656683 10 6 0 -1.573668 -0.217523 -0.146144 11 6 0 -0.893197 -1.575570 0.259527 12 6 0 -1.443141 0.809672 1.014597 13 6 0 -3.058501 -0.466905 -0.481499 14 6 0 -0.817703 -2.546638 -0.933204 15 6 0 0.479843 -1.401608 0.870017 16 6 0 -3.987538 -0.910940 0.464908 17 6 0 -3.547697 -0.259341 -1.777333 18 6 0 2.666005 -0.992333 1.062350 19 6 0 -5.327030 -1.140652 0.184134 20 6 0 -4.884639 -0.475753 -2.111485 21 6 0 -3.105100 2.705770 1.373526 22 6 0 2.426251 -1.373267 2.361510 23 6 0 -5.752016 -0.913006 -1.119121 24 6 0 3.961065 -0.571656 0.497226 25 6 0 -2.625351 3.807705 -0.347592 26 6 0 5.140640 -0.577310 1.264783 27 6 0 4.032759 -0.150744 -0.843131 28 6 0 6.350610 -0.175372 0.717307 29 6 0 5.237993 0.253164 -1.402087 30 6 0 6.408466 0.244200 -0.624154 31 6 0 7.654375 0.659504 -1.193629 32 1 0 -1.532750 -2.017326 1.027982 33 1 0 -0.384687 1.023922 1.175165 34 1 0 -1.874323 0.421571 1.936262 35 1 0 -0.168712 -2.145025 -1.712403 36 1 0 -1.810740 -2.717945 -1.355522 37 1 0 -0.414579 -3.508322 -0.604834 38 1 0 -1.072684 1.231626 -1.347245 39 1 0 -2.850942 0.074012 -2.536567 40 1 0 -6.007272 -1.483051 0.954147 41 1 0 -5.250566 -0.311567 -3.118364 42 1 0 -3.526917 2.336721 2.297545 43 1 0 3.115758 -1.435856 3.190194 44 1 0 -2.626833 4.576630 -1.107680 45 1 0 5.120049 -0.900955 2.299503 46 1 0 3.128126 -0.144082 -1.438736 47 1 0 7.251983 -0.185299 1.320019 48 1 0 5.279287 0.576192 -2.436542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154489 3.666939 6.246530 2.951385 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820584 7 N 6.013149 4.804015 6.617500 2.799043 1.362831 8 N 7.242615 5.061101 6.487334 4.816526 2.198463 9 N 9.384204 12.887240 15.862264 9.585185 11.098547 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742031 2.980908 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152927 2.433468 2.951302 14 C 3.921294 4.093942 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282435 10.028671 4.436422 5.691601 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043813 3.891663 6.169459 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188591 5.935266 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228138 6.633416 25 C 7.157677 5.454479 6.714497 4.048695 2.101158 26 C 4.723067 8.749533 12.494546 6.593801 7.748151 27 C 4.999944 8.098455 11.140225 4.952864 6.723876 28 C 6.100916 10.027614 13.602965 7.517200 8.763907 29 C 6.319805 9.462964 12.364871 6.121725 7.869195 30 C 6.794745 10.355756 13.551149 7.320427 8.824520 31 C 8.222122 11.748184 14.813848 8.545973 10.059233 32 H 2.777828 2.337517 6.100902 3.316668 4.136328 33 H 3.336382 3.898430 7.469126 2.614737 2.077559 34 H 3.494539 2.318495 6.360158 3.368797 2.063774 35 H 4.399913 4.957090 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219712 37 H 3.803862 4.596723 7.096054 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952688 3.520410 6.183569 4.903521 2.135513 43 H 2.455643 6.854539 11.166308 6.236313 6.769755 44 H 8.089635 6.457825 7.224917 4.645729 3.142791 45 H 4.451920 8.718804 12.727462 7.086828 7.985241 46 H 4.934441 7.488832 10.225076 4.035490 6.088594 47 H 6.797086 10.879868 14.592177 8.552186 9.659544 48 H 7.142884 9.942765 12.487392 6.276657 8.179996 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689632 12.667296 0.000000 10 C 3.249812 3.008337 4.536138 10.423479 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594126 2.448692 3.626180 10.459692 1.555469 13 C 4.698941 3.474846 4.471563 11.875832 1.542525 14 C 3.052686 5.432883 7.086077 10.151971 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767813 12.973240 2.584760 17 C 5.536489 3.757053 4.790443 12.280733 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879825 5.300513 5.331864 14.276556 3.879301 20 C 6.874025 4.792004 5.348434 13.640021 3.858987 21 C 6.070819 2.209495 1.328079 12.276185 3.633225 22 C 2.321378 6.534354 8.006439 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555916 4.346145 24 C 2.464456 6.721120 8.614944 5.408936 5.583243 25 C 6.411356 1.326979 1.359067 11.711067 4.165222 26 C 3.758705 7.884825 9.662360 4.843260 6.870378 27 C 2.843819 6.537489 8.613872 4.844121 5.649979 28 C 4.896260 8.738836 10.580883 3.518766 7.971293 29 C 4.232071 7.540001 9.628874 3.519030 6.942454 30 C 5.092866 8.590618 10.571777 2.595952 8.009753 31 C 6.490319 9.718433 11.702543 1.164495 9.328621 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967035 2.749254 4.169527 9.485265 2.168114 34 H 4.085670 3.319475 3.931719 11.152601 2.198919 35 H 2.834874 5.341142 7.232006 9.379001 2.853477 36 H 4.090500 5.570125 7.054976 11.121994 2.787635 37 H 3.281478 6.433138 8.042092 10.193228 3.518983 38 H 3.805246 1.944295 4.082359 9.748355 1.947732 39 H 5.318959 3.593276 5.007717 11.589305 2.725903 40 H 7.606485 6.136588 5.891273 15.110661 4.740153 41 H 7.619198 5.362930 5.929014 14.056152 4.728903 42 H 6.426112 3.239005 2.155242 12.889683 4.038683 43 H 3.364639 7.402647 8.758743 7.761486 5.882704 44 H 7.113789 2.106051 2.154526 11.860988 5.001761 45 H 4.121756 8.287866 9.905860 5.643001 7.159197 46 H 2.464442 5.817216 7.979005 5.660436 4.876787 47 H 5.861646 9.677285 11.439101 3.502133 8.946663 48 H 4.859225 7.683735 9.834923 3.502681 7.269037 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853789 5.853060 20 C 4.771048 4.823755 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175838 5.475025 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365007 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197923 6.732940 8.383770 6.649154 4.749562 27 C 5.245095 5.861657 7.107510 5.410675 4.137964 28 C 7.392081 7.861377 9.489652 7.728635 5.999407 29 C 6.610350 7.126543 8.378412 6.688064 5.526366 30 C 7.576723 8.040708 9.494708 7.752536 6.331651 31 C 8.953670 9.362884 10.795445 9.062189 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528036 7.248564 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385588 6.903092 8.649338 6.958129 4.881146 46 H 4.593941 5.274937 6.268562 4.647301 3.731637 47 H 8.330754 8.757193 10.470475 8.704756 6.895201 48 H 7.070957 7.560153 8.627221 7.013229 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222854 25 C 4.978083 4.408598 7.281947 5.662864 5.154000 26 C 9.169228 9.211014 2.517348 10.538371 10.579023 27 C 8.161742 7.638575 2.491415 9.467884 9.013009 28 C 10.367357 10.208171 3.789828 11.729591 11.589785 29 C 9.484263 8.808622 3.773571 10.773975 10.173606 30 C 10.516526 10.035365 4.287112 11.844535 11.413357 31 C 11.863861 11.254839 5.718553 13.177848 12.623713 32 H 2.750841 3.875605 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129723 4.835021 4.175126 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018535 36 H 3.364177 3.039684 5.372624 4.150023 3.879144 37 H 4.544973 4.663375 4.312737 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831625 7.138669 4.449610 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983516 6.453461 5.624224 45 H 9.290532 9.600108 2.749768 10.661786 10.942184 46 H 7.405715 6.685398 2.681141 8.666979 8.047795 47 H 11.295336 11.235309 4.663571 12.666274 12.615751 48 H 9.823646 8.890912 4.640233 11.059361 10.223387 21 22 23 24 25 21 C 0.000000 22 C 6.943379 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838374 2.544364 9.852565 0.000000 25 C 2.099205 7.726603 5.714578 7.954457 0.000000 26 C 8.875961 3.033853 11.155521 1.407329 9.063042 27 C 8.001392 3.787500 9.818301 1.406721 7.761784 28 C 9.906668 4.420288 12.263365 2.432160 9.877590 29 C 9.128336 4.971502 11.055330 2.432748 8.693613 30 C 10.027861 5.233395 12.225442 2.812985 9.715189 31 C 11.249169 6.641118 13.498506 4.244442 10.784235 32 H 4.989922 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880117 6.150095 4.678785 3.884432 34 H 2.655005 4.679446 5.113997 6.091722 4.152822 35 H 6.455659 4.891443 5.748316 4.940952 6.582763 36 H 6.208040 5.794530 4.341353 6.430627 6.653091 37 H 7.054627 4.629036 5.957213 5.383754 7.647087 38 H 3.702217 5.725633 5.152440 5.656193 3.169584 39 H 4.720124 7.344015 3.376327 7.484933 4.333932 40 H 5.113189 8.550851 2.165306 10.020338 6.412800 41 H 5.821033 9.491562 2.147126 9.899206 5.615811 42 H 1.080712 7.014864 5.213962 8.232234 3.158063 43 H 7.691062 1.079840 9.873246 2.951858 8.542318 44 H 3.144079 8.542261 6.316882 8.513575 1.081195 45 H 9.028786 2.735593 11.396882 2.167922 9.442977 46 H 7.408345 4.055292 8.919098 2.150477 7.064680 47 H 10.753154 5.077761 13.250772 3.414148 10.783633 48 H 9.452496 5.912826 11.209057 3.415005 8.791456 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753365 4.996717 6.856542 6.233043 7.070533 34 H 7.117468 6.553333 8.336169 7.858624 8.671319 35 H 6.285745 4.731294 7.230808 5.922843 7.081804 36 H 7.731106 6.403088 8.795961 7.649464 8.767243 37 H 6.553378 5.577539 7.656657 6.836371 7.786896 38 H 6.978562 5.313249 7.832452 6.386317 7.580598 39 H 8.873549 7.092501 9.763117 8.170068 9.456370 40 H 11.188959 10.286276 12.429134 11.619909 12.634278 41 H 11.280947 9.559428 12.219583 10.643045 11.935786 42 H 9.202430 8.555701 10.313744 9.739206 10.565359 43 H 2.923090 4.331295 4.262424 5.333452 5.311663 44 H 9.619008 8.171182 10.320203 8.979673 10.031968 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388713 3.254059 0.000000 34 H 10.032393 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737043 4.549334 1.775347 37 H 9.100851 2.477795 4.869346 4.902252 1.773624 38 H 8.747141 4.050809 2.622791 3.475662 3.514580 39 H 10.606977 4.337895 4.556501 4.591381 3.577391 40 H 13.994431 4.506911 6.160132 4.655470 6.452711 41 H 13.083772 5.824427 6.625308 6.122560 5.582431 42 H 11.833117 4.954413 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729056 5.470219 5.943578 44 H 11.002477 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864604 5.938973 7.127570 6.753820 46 H 4.603559 5.596205 4.531729 6.060946 3.866239 47 H 2.682171 8.978483 7.733171 9.167198 8.252444 48 H 2.681942 8.070509 6.732421 8.385670 6.132707 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380096 4.748425 43 H 6.824783 5.582171 6.726578 8.406962 9.393180 44 H 7.344267 8.397224 3.696191 4.729219 7.238662 45 H 8.043412 6.772418 7.496439 9.374157 11.223462 46 H 5.569927 4.956235 4.421283 6.082931 9.538041 47 H 9.782932 8.574598 8.855623 10.817098 13.327636 48 H 7.892302 7.242826 6.477939 8.146338 11.963431 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538373 7.691183 0.000000 44 H 5.900958 4.174074 9.359437 0.000000 45 H 11.715388 9.233232 2.257572 10.081022 0.000000 46 H 8.547028 8.025196 4.805812 7.450790 4.302911 47 H 13.267590 11.113093 4.708482 11.232128 2.452895 48 H 10.589184 10.151861 6.355262 8.959694 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276037692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3398 453. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003316 -0.000002356 2 9 0.000000447 -0.000002870 -0.000000778 3 9 -0.000000091 0.000000827 -0.000000206 4 8 -0.000000256 0.000001563 0.000000647 5 7 -0.000000271 -0.000001232 0.000003293 6 7 0.000000172 -0.000000100 -0.000001488 7 7 -0.000000485 0.000000231 0.000004101 8 7 -0.000000503 -0.000001548 0.000005879 9 7 -0.000000451 0.000003462 0.000000013 10 6 -0.000000037 -0.000000066 0.000000087 11 6 0.000000256 -0.000000497 -0.000001827 12 6 0.000000054 -0.000001588 0.000001443 13 6 -0.000000037 0.000000159 0.000000027 14 6 0.000000209 0.000001106 -0.000003117 15 6 0.000000351 -0.000001115 -0.000001839 16 6 0.000000206 -0.000001214 -0.000000481 17 6 -0.000000240 0.000001819 0.000000407 18 6 0.000000316 -0.000001033 -0.000001621 19 6 0.000000196 -0.000001052 -0.000000499 20 6 -0.000000293 0.000002070 0.000000289 21 6 -0.000000139 -0.000002327 0.000004191 22 6 0.000000582 -0.000002807 -0.000002120 23 6 -0.000000065 0.000000606 -0.000000099 24 6 0.000000163 -0.000000096 -0.000001290 25 6 -0.000000579 0.000000080 0.000005546 26 6 0.000000272 -0.000000935 -0.000001503 27 6 -0.000000134 0.000001694 -0.000000740 28 6 0.000000125 -0.000000032 -0.000001151 29 6 -0.000000290 0.000002616 -0.000000425 30 6 -0.000000163 0.000001755 -0.000000614 31 6 -0.000000262 0.000002718 -0.000000294 32 1 0.000000462 -0.000001610 -0.000002301 33 1 0.000000034 -0.000001640 0.000001548 34 1 0.000000253 -0.000002866 0.000000995 35 1 0.000000021 0.000002231 -0.000002700 36 1 0.000000168 0.000001515 -0.000003187 37 1 0.000000409 0.000000723 -0.000004472 38 1 -0.000000420 0.000001605 0.000001939 39 1 -0.000000452 0.000002934 0.000000692 40 1 0.000000368 -0.000002176 -0.000000848 41 1 -0.000000488 0.000003351 0.000000580 42 1 0.000000038 -0.000003582 0.000003788 43 1 0.000000723 -0.000003801 -0.000002306 44 1 -0.000000880 0.000001082 0.000006639 45 1 0.000000512 -0.000002300 -0.000001927 46 1 -0.000000229 0.000002347 -0.000000591 47 1 0.000000238 -0.000000686 -0.000001328 48 1 -0.000000498 0.000003993 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001813 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 0.000000016 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 Trust test= 0.00D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00239 0.00287 0.00330 0.00533 Eigenvalues --- 0.00703 0.00964 0.01409 0.01425 0.01475 Eigenvalues --- 0.01746 0.01758 0.01929 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02105 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02272 0.02405 Eigenvalues --- 0.02446 0.02640 0.02929 0.03759 0.04535 Eigenvalues --- 0.04811 0.04932 0.05335 0.05505 0.05620 Eigenvalues --- 0.05623 0.05827 0.05891 0.06518 0.07154 Eigenvalues --- 0.07927 0.08325 0.08386 0.09406 0.12628 Eigenvalues --- 0.14075 0.14947 0.15667 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16027 Eigenvalues --- 0.16043 0.16073 0.16133 0.16411 0.17098 Eigenvalues --- 0.17820 0.18902 0.19539 0.20120 0.21985 Eigenvalues --- 0.22442 0.22755 0.23054 0.23982 0.24020 Eigenvalues --- 0.24251 0.24357 0.24863 0.24970 0.25000 Eigenvalues --- 0.25098 0.25598 0.25777 0.26176 0.26399 Eigenvalues --- 0.27785 0.28262 0.28809 0.28985 0.30626 Eigenvalues --- 0.31396 0.31852 0.33146 0.34330 0.34434 Eigenvalues --- 0.34543 0.34673 0.34719 0.34851 0.35132 Eigenvalues --- 0.35376 0.35435 0.35462 0.35538 0.35627 Eigenvalues --- 0.35666 0.35696 0.35771 0.35940 0.36147 Eigenvalues --- 0.36250 0.40751 0.41177 0.41431 0.41560 Eigenvalues --- 0.42096 0.42642 0.43909 0.44271 0.45245 Eigenvalues --- 0.45682 0.46243 0.46343 0.46928 0.47114 Eigenvalues --- 0.47192 0.48181 0.48794 0.49558 0.50760 Eigenvalues --- 0.51274 0.53072 0.53699 0.55077 0.59507 Eigenvalues --- 0.62383 0.63489 1.25671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.73504399D-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: 0.08517 0.91483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.641337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779738 2.571917 2 9 0 -3.577713 -1.139376 1.743043 3 9 0 -7.049495 -1.127891 -1.420578 4 8 0 -0.882475 0.274264 -1.279842 5 7 0 -2.122205 2.064594 0.712257 6 7 0 1.551520 -1.020708 0.240344 7 7 0 -1.799306 2.770923 -0.407628 8 7 0 -3.447536 3.818515 0.734523 9 7 0 8.667949 0.997583 -1.656684 10 6 0 -1.573668 -0.217522 -0.146143 11 6 0 -0.893197 -1.575570 0.259525 12 6 0 -1.443141 0.809671 1.014598 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546636 -0.933207 15 6 0 0.479843 -1.401608 0.870016 16 6 0 -3.987538 -0.910940 0.464907 17 6 0 -3.547697 -0.259338 -1.777333 18 6 0 2.666005 -0.992333 1.062349 19 6 0 -5.327030 -1.140653 0.184133 20 6 0 -4.884639 -0.475751 -2.111485 21 6 0 -3.105101 2.705769 1.373529 22 6 0 2.426251 -1.373267 2.361509 23 6 0 -5.752016 -0.913005 -1.119122 24 6 0 3.961065 -0.571656 0.497225 25 6 0 -2.625352 3.807705 -0.347587 26 6 0 5.140638 -0.577298 1.264786 27 6 0 4.032762 -0.150756 -0.843135 28 6 0 6.350608 -0.175361 0.717310 29 6 0 5.237996 0.253150 -1.402091 30 6 0 6.408467 0.244198 -0.624154 31 6 0 7.654376 0.659501 -1.193630 32 1 0 -1.532750 -2.017326 1.027980 33 1 0 -0.384687 1.023921 1.175167 34 1 0 -1.874323 0.421569 1.936262 35 1 0 -0.168712 -2.145022 -1.712405 36 1 0 -1.810740 -2.717943 -1.355525 37 1 0 -0.414579 -3.508321 -0.604838 38 1 0 -1.072684 1.231628 -1.347243 39 1 0 -2.850942 0.074016 -2.536567 40 1 0 -6.007272 -1.483053 0.954145 41 1 0 -5.250566 -0.311563 -3.118364 42 1 0 -3.526918 2.336718 2.297548 43 1 0 3.115758 -1.435858 3.190193 44 1 0 -2.626834 4.576632 -1.107674 45 1 0 5.120044 -0.900932 2.299509 46 1 0 3.128131 -0.144103 -1.438743 47 1 0 7.251979 -0.185279 1.320026 48 1 0 5.279293 0.576168 -2.436549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665471 4.289583 6.325977 0.000000 5 N 5.154488 3.666940 6.246530 2.951385 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820585 7 N 6.013147 4.804015 6.617500 2.799043 1.362831 8 N 7.242614 5.061101 6.487334 4.816526 2.198463 9 N 9.384204 12.887241 15.862264 9.585186 11.098550 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742029 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951302 14 C 3.921295 4.093941 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282435 10.028671 4.436422 5.691601 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043811 3.891663 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188590 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228138 6.633417 25 C 7.157675 5.454479 6.714496 4.048695 2.101158 26 C 4.723067 8.749532 12.494546 6.593799 7.748146 27 C 4.999944 8.098458 11.140226 4.952868 6.723885 28 C 6.100916 10.027613 13.602965 7.517198 8.763902 29 C 6.319805 9.462967 12.364872 6.121729 7.869203 30 C 6.794745 10.355757 13.551150 7.320428 8.824522 31 C 8.222122 11.748185 14.813848 8.545974 10.059236 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336381 3.898430 7.469126 2.614737 2.077559 34 H 3.494537 2.318495 6.360158 3.368797 2.063774 35 H 4.399913 4.957089 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219712 37 H 3.803863 4.596723 7.096054 3.870724 5.975626 38 H 5.272799 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952686 3.520410 6.183569 4.903521 2.135513 43 H 2.455643 6.854539 11.166307 6.236313 6.769755 44 H 8.089633 6.457825 7.224916 4.645729 3.142791 45 H 4.451920 8.718801 12.727460 7.086824 7.985229 46 H 4.934441 7.488837 10.225079 4.035497 6.088610 47 H 6.797086 10.879866 14.592176 8.552183 9.659536 48 H 7.142884 9.942768 12.487394 6.276663 8.180010 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975159 2.262437 0.000000 9 N 7.636477 10.689635 12.667300 0.000000 10 C 3.249812 3.008337 4.536138 10.423480 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594127 2.448692 3.626180 10.459694 1.555469 13 C 4.698941 3.474846 4.471563 11.875833 1.542525 14 C 3.052686 5.432883 7.086077 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767813 12.973241 2.584760 17 C 5.536490 3.757053 4.790443 12.280733 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879825 5.300513 5.331864 14.276557 3.879301 20 C 6.874025 4.792004 5.348434 13.640022 3.858987 21 C 6.070820 2.209495 1.328079 12.276188 3.633225 22 C 2.321378 6.534353 8.006438 7.792663 4.860393 23 C 7.429763 5.449905 5.579777 14.555916 4.346145 24 C 2.464456 6.721121 8.614945 5.408936 5.583243 25 C 6.411357 1.326979 1.359067 11.711071 4.165222 26 C 3.758705 7.884819 9.662353 4.843260 6.870376 27 C 2.843819 6.537498 8.613882 4.844121 5.649983 28 C 4.896260 8.738832 10.580877 3.518766 7.971291 29 C 4.232071 7.540011 9.628884 3.519030 6.942457 30 C 5.092866 8.590620 10.571780 2.595952 8.009754 31 C 6.490319 9.718436 11.702546 1.164495 9.328622 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967036 2.749254 4.169527 9.485267 2.168114 34 H 4.085670 3.319475 3.931719 11.152603 2.198919 35 H 2.834874 5.341142 7.232006 9.379000 2.853477 36 H 4.090500 5.570125 7.054976 11.121994 2.787635 37 H 3.281477 6.433138 8.042092 10.193226 3.518983 38 H 3.805246 1.944295 4.082359 9.748357 1.947732 39 H 5.318959 3.593275 5.007717 11.589306 2.725903 40 H 7.606485 6.136588 5.891273 15.110662 4.740153 41 H 7.619198 5.362929 5.929014 14.056153 4.728903 42 H 6.426113 3.239005 2.155242 12.889686 4.038683 43 H 3.364639 7.402647 8.758742 7.761487 5.882703 44 H 7.113790 2.106051 2.154526 11.860992 5.001761 45 H 4.121756 8.287854 9.905846 5.643000 7.159193 46 H 2.464442 5.817234 7.979024 5.660436 4.876793 47 H 5.861646 9.677276 11.439091 3.502133 8.946661 48 H 4.859225 7.683751 9.834940 3.502681 7.269042 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952270 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175838 5.475025 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601891 7.088242 5.365007 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197924 6.732935 8.383769 6.649157 4.749562 27 C 5.245095 5.861664 7.107512 5.410671 4.137964 28 C 7.392081 7.861374 9.489651 7.728637 5.999407 29 C 6.610349 7.126549 8.378415 6.688060 5.526366 30 C 7.576724 8.040710 9.494709 7.752535 6.331651 31 C 8.953670 9.362886 10.795446 9.062188 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385588 6.903083 8.649335 6.958134 4.881147 46 H 4.593940 5.274950 6.268566 4.647293 3.731637 47 H 8.330754 8.757187 10.470473 8.704759 6.895201 48 H 7.070956 7.560162 8.627225 7.013223 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222855 25 C 4.978083 4.408598 7.281947 5.662864 5.153999 26 C 9.169227 9.211013 2.517348 10.538370 10.579022 27 C 8.161744 7.638578 2.491415 9.467886 9.013011 28 C 10.367356 10.208171 3.789828 11.729591 11.589784 29 C 9.484265 8.808624 3.773571 10.773977 10.173607 30 C 10.516526 10.035366 4.287112 11.844536 11.413357 31 C 11.863861 11.254840 5.718553 13.177848 12.623714 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129723 4.835021 4.175126 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018535 36 H 3.364177 3.039685 5.372624 4.150023 3.879144 37 H 4.544973 4.663375 4.312738 5.510036 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138669 4.449610 5.403051 43 H 7.626240 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983516 6.453461 5.624223 45 H 9.290529 9.600106 2.749769 10.661784 10.942182 46 H 7.405719 6.685402 2.681141 8.666982 8.047798 47 H 11.295334 11.235307 4.663571 12.666273 12.615750 48 H 9.823650 8.890916 4.640233 11.059364 10.223390 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838375 2.544364 9.852565 0.000000 25 C 2.099205 7.726602 5.714577 7.954458 0.000000 26 C 8.875954 3.033853 11.155520 1.407329 9.063035 27 C 8.001401 3.787500 9.818302 1.406721 7.761795 28 C 9.906663 4.420288 12.263365 2.432160 9.877585 29 C 9.128345 4.971502 11.055332 2.432748 8.693624 30 C 10.027863 5.233395 12.225443 2.812985 9.715192 31 C 11.249172 6.641118 13.498506 4.244442 10.784238 32 H 4.989922 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880116 6.150094 4.678785 3.884432 34 H 2.655005 4.679446 5.113997 6.091722 4.152822 35 H 6.455660 4.891443 5.748316 4.940952 6.582763 36 H 6.208040 5.794531 4.341353 6.430627 6.653091 37 H 7.054627 4.629037 5.957213 5.383754 7.647087 38 H 3.702217 5.725633 5.152440 5.656193 3.169584 39 H 4.720124 7.344014 3.376327 7.484933 4.333931 40 H 5.113189 8.550851 2.165306 10.020338 6.412800 41 H 5.821032 9.491562 2.147126 9.899206 5.615811 42 H 1.080712 7.014863 5.213961 8.232235 3.158063 43 H 7.691061 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542260 6.316882 8.513576 1.081195 45 H 9.028773 2.735592 11.396880 2.167922 9.442963 46 H 7.408362 4.055292 8.919102 2.150477 7.064700 47 H 10.753145 5.077761 13.250771 3.414148 10.783623 48 H 9.452511 5.912826 11.209060 3.415005 8.791473 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753360 4.996725 6.856538 6.233051 7.070535 34 H 7.117464 6.553340 8.336166 7.858630 8.671321 35 H 6.285748 4.731290 7.230810 5.922839 7.081804 36 H 7.731108 6.403085 8.795963 7.649460 8.767242 37 H 6.553383 5.577532 7.656661 6.836365 7.786895 38 H 6.978559 5.313256 7.832450 6.386323 7.580600 39 H 8.873548 7.092504 9.763116 8.170071 9.456370 40 H 11.188958 10.286278 12.429133 11.619911 12.634279 41 H 11.280946 9.559430 12.219583 10.643047 11.935787 42 H 9.202424 8.555710 10.313739 9.739215 10.565361 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619001 8.171193 10.320198 8.979685 10.031971 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388715 3.254059 0.000000 34 H 10.032395 2.624854 1.777951 0.000000 35 H 8.326775 3.063759 4.292659 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100849 2.477795 4.869346 4.902252 1.773623 38 H 8.747143 4.050809 2.622791 3.475662 3.514580 39 H 10.606978 4.337896 4.556501 4.591381 3.577391 40 H 13.994431 4.506911 6.160132 4.655470 6.452711 41 H 13.083773 5.824427 6.625308 6.122560 5.582431 42 H 11.833120 4.954413 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729055 5.470218 5.943579 44 H 11.002481 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864604 5.938963 7.127562 6.753825 46 H 4.603559 5.596204 4.531743 6.060957 3.866231 47 H 2.682171 8.978483 7.733164 9.167192 8.252448 48 H 2.681942 8.070509 6.732432 8.385679 6.132701 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946758 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380096 4.748425 43 H 6.824784 5.582172 6.726578 8.406962 9.393179 44 H 7.344267 8.397224 3.696191 4.729219 7.238662 45 H 8.043417 6.772427 7.496432 9.374155 11.223459 46 H 5.569921 4.956223 4.421296 6.082936 9.538044 47 H 9.782936 8.574604 8.855618 10.817096 13.327634 48 H 7.892296 7.242817 6.477949 8.146341 11.963434 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538373 7.691183 0.000000 44 H 5.900957 4.174074 9.359437 0.000000 45 H 11.715386 9.233220 2.257571 10.081008 0.000000 46 H 8.547031 8.025212 4.805812 7.450810 4.302911 47 H 13.267588 11.113084 4.708482 11.232118 2.452895 48 H 10.589186 10.151875 6.355263 8.959713 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275627919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3501 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3346 3008. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 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 0.000000712 -0.000003329 -0.000002326 2 9 0.000000439 -0.000002863 -0.000000788 3 9 -0.000000136 0.000000820 -0.000000221 4 8 -0.000000254 0.000001585 0.000000648 5 7 -0.000000496 -0.000001070 0.000003408 6 7 0.000000205 -0.000000100 -0.000001494 7 7 -0.000000428 0.000000163 0.000004112 8 7 -0.000000608 -0.000001622 0.000006095 9 7 -0.000000522 0.000003440 0.000000046 10 6 -0.000000098 -0.000000072 0.000000078 11 6 0.000000210 -0.000000496 -0.000001857 12 6 0.000000042 -0.000001569 0.000001442 13 6 -0.000000109 0.000000134 0.000000033 14 6 0.000000205 0.000001107 -0.000003127 15 6 0.000000381 -0.000001093 -0.000001847 16 6 0.000000237 -0.000001182 -0.000000590 17 6 -0.000000142 0.000001812 0.000000523 18 6 0.000000262 -0.000001057 -0.000001604 19 6 0.000000253 -0.000001049 -0.000000455 20 6 -0.000000287 0.000002079 0.000000244 21 6 0.000000002 -0.000002479 0.000004177 22 6 0.000000600 -0.000002790 -0.000002125 23 6 -0.000000069 0.000000591 -0.000000040 24 6 0.000000195 -0.000000099 -0.000001262 25 6 -0.000000470 0.000000106 0.000005357 26 6 0.000000231 -0.000000956 -0.000001503 27 6 -0.000000172 0.000001693 -0.000000722 28 6 0.000000102 -0.000000087 -0.000001036 29 6 -0.000000379 0.000002634 -0.000000484 30 6 -0.000000223 0.000001740 -0.000000591 31 6 -0.000000019 0.000002798 -0.000000407 32 1 0.000000471 -0.000001614 -0.000002297 33 1 0.000000040 -0.000001642 0.000001550 34 1 0.000000270 -0.000002859 0.000000975 35 1 0.000000018 0.000002230 -0.000002693 36 1 0.000000180 0.000001518 -0.000003180 37 1 0.000000411 0.000000720 -0.000004469 38 1 -0.000000408 0.000001584 0.000001931 39 1 -0.000000461 0.000002930 0.000000687 40 1 0.000000363 -0.000002174 -0.000000857 41 1 -0.000000502 0.000003351 0.000000557 42 1 0.000000067 -0.000003530 0.000003700 43 1 0.000000711 -0.000003795 -0.000002327 44 1 -0.000000892 0.000001121 0.000006613 45 1 0.000000515 -0.000002319 -0.000001951 46 1 -0.000000227 0.000002370 -0.000000585 47 1 0.000000270 -0.000000703 -0.000001334 48 1 -0.000000490 0.000004024 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000043 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= -3.50D-11 DEPred=-2.64D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00052 0.00239 0.00279 0.00323 0.00530 Eigenvalues --- 0.00704 0.00964 0.01408 0.01434 0.01479 Eigenvalues --- 0.01745 0.01760 0.01933 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02132 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02404 Eigenvalues --- 0.02446 0.02633 0.02932 0.03762 0.04445 Eigenvalues --- 0.04805 0.04916 0.05331 0.05503 0.05593 Eigenvalues --- 0.05622 0.05819 0.05898 0.06521 0.07154 Eigenvalues --- 0.07940 0.08320 0.08387 0.09405 0.12579 Eigenvalues --- 0.14000 0.14861 0.15582 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16027 Eigenvalues --- 0.16043 0.16070 0.16129 0.16391 0.17127 Eigenvalues --- 0.17814 0.18879 0.19432 0.20120 0.21976 Eigenvalues --- 0.22441 0.22743 0.22987 0.23953 0.23997 Eigenvalues --- 0.24251 0.24354 0.24860 0.24934 0.24994 Eigenvalues --- 0.25098 0.25596 0.25775 0.26168 0.26400 Eigenvalues --- 0.27754 0.28274 0.28800 0.28987 0.30492 Eigenvalues --- 0.31287 0.31890 0.33346 0.34317 0.34434 Eigenvalues --- 0.34543 0.34682 0.34717 0.34848 0.35126 Eigenvalues --- 0.35366 0.35434 0.35461 0.35538 0.35626 Eigenvalues --- 0.35665 0.35688 0.35792 0.35926 0.36144 Eigenvalues --- 0.36348 0.40724 0.41185 0.41399 0.41428 Eigenvalues --- 0.42090 0.42640 0.43901 0.44154 0.45253 Eigenvalues --- 0.45708 0.46227 0.46326 0.46895 0.47113 Eigenvalues --- 0.47182 0.48232 0.48756 0.49567 0.50685 Eigenvalues --- 0.51279 0.53006 0.53686 0.55078 0.59478 Eigenvalues --- 0.62460 0.63505 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.56867050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48510 0.51490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 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3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 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=-2.027741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779737 2.571917 2 9 0 -3.577712 -1.139374 1.743044 3 9 0 -7.049496 -1.127892 -1.420575 4 8 0 -0.882476 0.274263 -1.279844 5 7 0 -2.122205 2.064594 0.712255 6 7 0 1.551520 -1.020708 0.240344 7 7 0 -1.799307 2.770923 -0.407631 8 7 0 -3.447535 3.818515 0.734522 9 7 0 8.667949 0.997584 -1.656682 10 6 0 -1.573668 -0.217522 -0.146144 11 6 0 -0.893197 -1.575570 0.259525 12 6 0 -1.443140 0.809672 1.014596 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546637 -0.933207 15 6 0 0.479843 -1.401608 0.870016 16 6 0 -3.987538 -0.910939 0.464908 17 6 0 -3.547698 -0.259340 -1.777333 18 6 0 2.666005 -0.992333 1.062350 19 6 0 -5.327030 -1.140652 0.184135 20 6 0 -4.884640 -0.475753 -2.111484 21 6 0 -3.105100 2.705769 1.373528 22 6 0 2.426251 -1.373267 2.361510 23 6 0 -5.752016 -0.913005 -1.119121 24 6 0 3.961065 -0.571656 0.497226 25 6 0 -2.625353 3.807705 -0.347589 26 6 0 5.140639 -0.577305 1.264785 27 6 0 4.032761 -0.150749 -0.843133 28 6 0 6.350609 -0.175367 0.717309 29 6 0 5.237996 0.253157 -1.402088 30 6 0 6.408467 0.244199 -0.624153 31 6 0 7.654377 0.659502 -1.193628 32 1 0 -1.532750 -2.017326 1.027980 33 1 0 -0.384686 1.023923 1.175164 34 1 0 -1.874321 0.421570 1.936261 35 1 0 -0.168712 -2.145023 -1.712405 36 1 0 -1.810739 -2.717944 -1.355524 37 1 0 -0.414579 -3.508321 -0.604837 38 1 0 -1.072685 1.231627 -1.347245 39 1 0 -2.850943 0.074013 -2.536567 40 1 0 -6.007272 -1.483051 0.954148 41 1 0 -5.250568 -0.311567 -3.118363 42 1 0 -3.526916 2.336720 2.297547 43 1 0 3.115757 -1.435857 3.190194 44 1 0 -2.626837 4.576631 -1.107677 45 1 0 5.120046 -0.900945 2.299506 46 1 0 3.128129 -0.144092 -1.438739 47 1 0 7.251981 -0.185290 1.320024 48 1 0 5.279291 0.576180 -2.436545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154488 3.666938 6.246530 2.951385 0.000000 6 N 2.575302 5.346140 8.760571 3.148373 4.820585 7 N 6.013149 4.804014 6.617499 2.799044 1.362831 8 N 7.242614 5.061099 6.487334 4.816526 2.198462 9 N 9.384205 12.887240 15.862266 9.585187 11.098549 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742030 2.980908 6.412132 2.421872 1.458550 13 C 5.065588 2.381258 4.152928 2.433468 2.951302 14 C 3.921295 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520575 17 C 6.310336 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436423 5.691601 19 C 6.573692 2.343141 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043811 3.891662 6.169460 4.229972 1.347023 22 C 1.723888 6.040263 10.205594 5.188591 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190166 5.228139 6.633417 25 C 7.157676 5.454477 6.714496 4.048695 2.101158 26 C 4.723067 8.749532 12.494546 6.593801 7.748149 27 C 4.999944 8.098456 11.140227 4.952868 6.723881 28 C 6.100916 10.027613 13.602966 7.517201 8.763905 29 C 6.319805 9.462965 12.364873 6.121728 7.869199 30 C 6.794745 10.355756 13.551151 7.320429 8.824522 31 C 8.222122 11.748184 14.813850 8.545975 10.059235 32 H 2.777827 2.337517 6.100901 3.316668 4.136328 33 H 3.336382 3.898430 7.469127 2.614736 2.077559 34 H 3.494536 2.318495 6.360158 3.368797 2.063774 35 H 4.399913 4.957090 6.961674 2.559201 5.236027 36 H 4.789104 3.900667 5.475131 3.133800 5.219712 37 H 3.803862 4.596724 7.096055 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457004 39 H 6.527060 4.507280 4.507533 2.343996 3.879217 40 H 6.968392 2.577446 2.617571 5.860239 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486933 42 H 5.952685 3.520409 6.183570 4.903521 2.135513 43 H 2.455643 6.854537 11.166307 6.236314 6.769755 44 H 8.089635 6.457823 7.224915 4.645730 3.142791 45 H 4.451920 8.718802 12.727461 7.086828 7.985235 46 H 4.934441 7.488834 10.225079 4.035495 6.088602 47 H 6.797086 10.879866 14.592177 8.552186 9.659540 48 H 7.142884 9.942766 12.487395 6.276661 8.180003 6 7 8 9 10 6 N 0.000000 7 N 5.101409 0.000000 8 N 6.975159 2.262437 0.000000 9 N 7.636477 10.689636 12.667300 0.000000 10 C 3.249812 3.008337 4.536138 10.423480 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594126 2.448692 3.626180 10.459693 1.555469 13 C 4.698941 3.474845 4.471563 11.875833 1.542525 14 C 3.052687 5.432883 7.086078 10.151971 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371017 4.767812 12.973241 2.584759 17 C 5.536490 3.757053 4.790444 12.280735 2.561117 18 C 1.385126 6.021790 7.786341 6.883040 4.476116 19 C 6.879825 5.300512 5.331863 14.276558 3.879301 20 C 6.874025 4.792003 5.348435 13.640024 3.858987 21 C 6.070819 2.209495 1.328079 12.276187 3.633225 22 C 2.321378 6.534354 8.006438 7.792663 4.860394 23 C 7.429763 5.449904 5.579777 14.555918 4.346145 24 C 2.464456 6.721122 8.614945 5.408936 5.583243 25 C 6.411357 1.326980 1.359068 11.711071 4.165222 26 C 3.758705 7.884824 9.662357 4.843260 6.870377 27 C 2.843819 6.537495 8.613877 4.844121 5.649982 28 C 4.896260 8.738836 10.580881 3.518766 7.971292 29 C 4.232071 7.540008 9.628880 3.519030 6.942456 30 C 5.092866 8.590621 10.571779 2.595952 8.009754 31 C 6.490319 9.718437 11.702546 1.164495 9.328623 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967035 2.749254 4.169527 9.485265 2.168114 34 H 4.085668 3.319475 3.931719 11.152601 2.198919 35 H 2.834874 5.341142 7.232006 9.379001 2.853477 36 H 4.090500 5.570124 7.054976 11.121994 2.787635 37 H 3.281478 6.433138 8.042092 10.193227 3.518983 38 H 3.805247 1.944296 4.082360 9.748358 1.947732 39 H 5.318960 3.593276 5.007718 11.589308 2.725903 40 H 7.606484 6.136587 5.891272 15.110662 4.740153 41 H 7.619199 5.362929 5.929015 14.056155 4.728903 42 H 6.426111 3.239005 2.155242 12.889684 4.038683 43 H 3.364639 7.402648 8.758742 7.761487 5.882704 44 H 7.113791 2.106051 2.154526 11.860994 5.001761 45 H 4.121756 8.287862 9.905853 5.643001 7.159196 46 H 2.464442 5.817226 7.979015 5.660436 4.876791 47 H 5.861646 9.677283 11.439096 3.502133 8.946663 48 H 4.859225 7.683745 9.834932 3.502681 7.269040 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952270 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675481 6.175838 5.475024 22 C 3.934209 4.642368 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088243 5.365008 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185608 26 C 6.197923 6.732937 8.383770 6.649156 4.749562 27 C 5.245095 5.861660 7.107512 5.410673 4.137964 28 C 7.392081 7.861375 9.489652 7.728636 5.999407 29 C 6.610350 7.126545 8.378414 6.688062 5.526366 30 C 7.576724 8.040708 9.494709 7.752535 6.331651 31 C 8.953670 9.362885 10.795446 9.062189 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662778 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021543 45 H 6.385588 6.903087 8.649336 6.958132 4.881147 46 H 4.593941 5.274943 6.268565 4.647297 3.731637 47 H 8.330754 8.757190 10.470475 8.704758 6.895201 48 H 7.070957 7.560157 8.627224 7.013226 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832084 4.349218 6.861374 4.598542 5.043229 22 C 6.704292 7.352477 1.374921 8.056577 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851922 1.474285 9.310773 9.222855 25 C 4.978082 4.408598 7.281948 5.662863 5.153999 26 C 9.169227 9.211014 2.517348 10.538370 10.579023 27 C 8.161743 7.638578 2.491415 9.467886 9.013011 28 C 10.367356 10.208172 3.789828 11.729591 11.589786 29 C 9.484264 8.808625 3.773571 10.773976 10.173608 30 C 10.516526 10.035367 4.287112 11.844536 11.413358 31 C 11.863861 11.254841 5.718553 13.177849 12.623716 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899336 4.129723 4.835019 4.175126 5.123617 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544973 4.663374 4.312737 5.510037 5.607843 38 H 4.046092 2.921241 4.972922 5.106102 4.246199 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831626 7.138667 4.449611 5.403053 43 H 7.626239 8.394174 2.219619 8.966838 9.645514 44 H 5.868386 4.968203 7.983517 6.453460 5.624223 45 H 9.290530 9.600107 2.749769 10.661785 10.942183 46 H 7.405717 6.685401 2.681141 8.666981 8.047798 47 H 11.295335 11.235309 4.663571 12.666273 12.615752 48 H 9.823649 8.890916 4.640233 11.059363 10.223391 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129814 8.900038 0.000000 24 C 7.838374 2.544364 9.852566 0.000000 25 C 2.099206 7.726603 5.714577 7.954459 0.000000 26 C 8.875957 3.033853 11.155521 1.407329 9.063040 27 C 8.001396 3.787500 9.818303 1.406721 7.761791 28 C 9.906665 4.420288 12.263366 2.432160 9.877590 29 C 9.128340 4.971502 11.055332 2.432748 8.693620 30 C 10.027862 5.233395 12.225444 2.812985 9.715193 31 C 11.249171 6.641118 13.498508 4.244442 10.784239 32 H 4.989922 4.226914 4.861252 5.705582 6.084156 33 H 3.204467 3.880116 6.150095 4.678784 3.884432 34 H 2.655005 4.679444 5.113997 6.091720 4.152822 35 H 6.455660 4.891443 5.748317 4.940952 6.582763 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054626 4.629037 5.957213 5.383754 7.647087 38 H 3.702218 5.725634 5.152440 5.656195 3.169585 39 H 4.720125 7.344015 3.376327 7.484935 4.333932 40 H 5.113189 8.550849 2.165306 10.020337 6.412799 41 H 5.821034 9.491562 2.147126 9.899207 5.615811 42 H 1.080712 7.014862 5.213963 8.232233 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542318 44 H 3.144080 8.542262 6.316881 8.513578 1.081195 45 H 9.028779 2.735592 11.396881 2.167922 9.442971 46 H 7.408353 4.055292 8.919101 2.150477 7.064691 47 H 10.753149 5.077761 13.250772 3.414148 10.783630 48 H 9.452503 5.912826 11.209060 3.415005 8.791467 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753362 4.996720 6.856540 6.233046 7.070533 34 H 7.117464 6.553335 8.336166 7.858625 8.671319 35 H 6.285746 4.731293 7.230809 5.922841 7.081804 36 H 7.731107 6.403087 8.795962 7.649462 8.767243 37 H 6.553380 5.577536 7.656659 6.836368 7.786895 38 H 6.978562 5.313254 7.832453 6.386321 7.580601 39 H 8.873550 7.092504 9.763118 8.170071 9.456372 40 H 11.188958 10.286277 12.429133 11.619910 12.634279 41 H 11.280948 9.559431 12.219584 10.643048 11.935789 42 H 9.202425 8.555704 10.313740 9.739210 10.565359 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619007 8.171190 10.320204 8.979682 10.031973 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388713 3.254060 0.000000 34 H 10.032393 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737043 4.549334 1.775347 37 H 9.100850 2.477794 4.869346 4.902252 1.773623 38 H 8.747144 4.050809 2.622790 3.475662 3.514580 39 H 10.606980 4.337895 4.556501 4.591381 3.577392 40 H 13.994431 4.506911 6.160132 4.655471 6.452712 41 H 13.083775 5.824427 6.625308 6.122561 5.582431 42 H 11.833117 4.954413 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729056 5.470216 5.943578 44 H 11.002483 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864604 5.938968 7.127564 6.753823 46 H 4.603560 5.596205 4.531734 6.060950 3.866235 47 H 2.682171 8.978483 7.733167 9.167193 8.252446 48 H 2.681943 8.070509 6.732425 8.385673 6.132704 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946760 6.149013 6.084080 4.957010 0.000000 41 H 4.553094 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230143 4.530893 5.380097 4.748425 43 H 6.824783 5.582172 6.726579 8.406962 9.393178 44 H 7.344267 8.397225 3.696192 4.729220 7.238660 45 H 8.043415 6.772422 7.496438 9.374157 11.223459 46 H 5.569924 4.956230 4.421291 6.082935 9.538043 47 H 9.782934 8.574601 8.855622 10.817098 13.327635 48 H 7.892299 7.242822 6.477946 8.146342 11.963433 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538373 7.691180 0.000000 44 H 5.900957 4.174074 9.359439 0.000000 45 H 11.715388 9.233224 2.257571 10.081018 0.000000 46 H 8.547031 8.025203 4.805812 7.450802 4.302911 47 H 13.267590 11.113087 4.708482 11.232126 2.452895 48 H 10.589188 10.151867 6.355262 8.959707 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620735 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275719202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3511 1371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2302 2169. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000674 -0.000003323 -0.000002394 2 9 0.000000453 -0.000002871 -0.000000774 3 9 -0.000000065 0.000000829 -0.000000197 4 8 -0.000000245 0.000001557 0.000000632 5 7 -0.000000193 -0.000001336 0.000003263 6 7 0.000000145 -0.000000116 -0.000001487 7 7 -0.000000474 0.000000308 0.000004053 8 7 -0.000000439 -0.000001521 0.000005768 9 7 -0.000000368 0.000003489 -0.000000026 10 6 0.000000003 -0.000000063 0.000000104 11 6 0.000000276 -0.000000495 -0.000001812 12 6 0.000000060 -0.000001607 0.000001434 13 6 -0.000000002 0.000000176 0.000000014 14 6 0.000000216 0.000001099 -0.000003125 15 6 0.000000331 -0.000001106 -0.000001819 16 6 0.000000174 -0.000001233 -0.000000406 17 6 -0.000000291 0.000001824 0.000000338 18 6 0.000000321 -0.000001035 -0.000001635 19 6 0.000000179 -0.000001054 -0.000000512 20 6 -0.000000306 0.000002061 0.000000313 21 6 -0.000000208 -0.000002233 0.000004195 22 6 0.000000578 -0.000002804 -0.000002087 23 6 -0.000000058 0.000000620 -0.000000146 24 6 0.000000164 -0.000000090 -0.000001302 25 6 -0.000000654 0.000000055 0.000005649 26 6 0.000000338 -0.000000917 -0.000001504 27 6 -0.000000093 0.000001713 -0.000000794 28 6 0.000000147 0.000000022 -0.000001306 29 6 -0.000000148 0.000002614 -0.000000334 30 6 -0.000000086 0.000001783 -0.000000656 31 6 -0.000000595 0.000002609 -0.000000143 32 1 0.000000458 -0.000001612 -0.000002299 33 1 0.000000037 -0.000001638 0.000001545 34 1 0.000000241 -0.000002870 0.000001006 35 1 0.000000020 0.000002234 -0.000002698 36 1 0.000000162 0.000001513 -0.000003190 37 1 0.000000406 0.000000725 -0.000004471 38 1 -0.000000431 0.000001615 0.000001945 39 1 -0.000000444 0.000002935 0.000000697 40 1 0.000000368 -0.000002177 -0.000000847 41 1 -0.000000481 0.000003349 0.000000595 42 1 0.000000015 -0.000003607 0.000003840 43 1 0.000000745 -0.000003797 -0.000002296 44 1 -0.000000873 0.000001048 0.000006663 45 1 0.000000497 -0.000002316 -0.000001907 46 1 -0.000000242 0.000002349 -0.000000589 47 1 0.000000207 -0.000000697 -0.000001332 48 1 -0.000000517 0.000003987 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006663 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000025 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 2.59D-11 DEPred=-2.03D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00043 0.00240 0.00296 0.00336 0.00532 Eigenvalues --- 0.00704 0.00964 0.01406 0.01428 0.01476 Eigenvalues --- 0.01743 0.01755 0.01929 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02105 0.02123 0.02131 Eigenvalues --- 0.02137 0.02145 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02405 Eigenvalues --- 0.02446 0.02641 0.02929 0.03757 0.04554 Eigenvalues --- 0.04808 0.04932 0.05334 0.05505 0.05622 Eigenvalues --- 0.05622 0.05831 0.05893 0.06529 0.07160 Eigenvalues --- 0.07919 0.08321 0.08388 0.09407 0.12632 Eigenvalues --- 0.14073 0.14951 0.15667 0.15987 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16026 Eigenvalues --- 0.16047 0.16074 0.16127 0.16410 0.17116 Eigenvalues --- 0.17814 0.18882 0.19545 0.20149 0.21985 Eigenvalues --- 0.22441 0.22760 0.23070 0.23989 0.24018 Eigenvalues --- 0.24249 0.24359 0.24864 0.24971 0.25000 Eigenvalues --- 0.25097 0.25599 0.25779 0.26181 0.26408 Eigenvalues --- 0.27781 0.28275 0.28829 0.29016 0.30619 Eigenvalues --- 0.31335 0.31845 0.32994 0.34331 0.34434 Eigenvalues --- 0.34543 0.34664 0.34722 0.34850 0.35136 Eigenvalues --- 0.35382 0.35435 0.35462 0.35538 0.35626 Eigenvalues --- 0.35663 0.35694 0.35765 0.35932 0.36146 Eigenvalues --- 0.36235 0.40736 0.41138 0.41428 0.41631 Eigenvalues --- 0.42104 0.42646 0.43861 0.44253 0.45205 Eigenvalues --- 0.45698 0.46249 0.46345 0.46884 0.47115 Eigenvalues --- 0.47194 0.48228 0.48763 0.49558 0.50884 Eigenvalues --- 0.51286 0.53073 0.53708 0.55108 0.59529 Eigenvalues --- 0.62274 0.63535 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.20081579D-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: 0.58160 0.41840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 -0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 -0.00000 0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14557 0.00000 -0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 -0.00000 -0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.086683D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779736 2.571918 2 9 0 -3.577713 -1.139374 1.743044 3 9 0 -7.049495 -1.127892 -1.420577 4 8 0 -0.882475 0.274264 -1.279843 5 7 0 -2.122206 2.064594 0.712257 6 7 0 1.551520 -1.020707 0.240344 7 7 0 -1.799308 2.770923 -0.407629 8 7 0 -3.447537 3.818514 0.734523 9 7 0 8.667950 0.997581 -1.656684 10 6 0 -1.573668 -0.217522 -0.146144 11 6 0 -0.893197 -1.575569 0.259525 12 6 0 -1.443141 0.809672 1.014597 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817702 -2.546636 -0.933207 15 6 0 0.479843 -1.401607 0.870016 16 6 0 -3.987538 -0.910940 0.464907 17 6 0 -3.547697 -0.259339 -1.777334 18 6 0 2.666005 -0.992333 1.062350 19 6 0 -5.327030 -1.140652 0.184133 20 6 0 -4.884639 -0.475752 -2.111485 21 6 0 -3.105102 2.705769 1.373529 22 6 0 2.426251 -1.373266 2.361510 23 6 0 -5.752016 -0.913005 -1.119122 24 6 0 3.961065 -0.571655 0.497225 25 6 0 -2.625355 3.807705 -0.347587 26 6 0 5.140639 -0.577302 1.264786 27 6 0 4.032761 -0.150753 -0.843134 28 6 0 6.350609 -0.175365 0.717309 29 6 0 5.237997 0.253153 -1.402090 30 6 0 6.408468 0.244197 -0.624154 31 6 0 7.654377 0.659500 -1.193629 32 1 0 -1.532750 -2.017326 1.027980 33 1 0 -0.384687 1.023923 1.175165 34 1 0 -1.874322 0.421570 1.936262 35 1 0 -0.168712 -2.145022 -1.712405 36 1 0 -1.810739 -2.717943 -1.355525 37 1 0 -0.414578 -3.508320 -0.604837 38 1 0 -1.072685 1.231628 -1.347244 39 1 0 -2.850943 0.074014 -2.536567 40 1 0 -6.007272 -1.483052 0.954146 41 1 0 -5.250567 -0.311566 -3.118364 42 1 0 -3.526917 2.336718 2.297548 43 1 0 3.115758 -1.435856 3.190194 44 1 0 -2.626838 4.576632 -1.107674 45 1 0 5.120046 -0.900939 2.299508 46 1 0 3.128130 -0.144097 -1.438741 47 1 0 7.251981 -0.185286 1.320024 48 1 0 5.279292 0.576174 -2.436547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154488 3.666938 6.246529 2.951385 0.000000 6 N 2.575301 5.346140 8.760571 3.148373 4.820586 7 N 6.013148 4.804014 6.617499 2.799044 1.362831 8 N 7.242613 5.061099 6.487333 4.816526 2.198462 9 N 9.384204 12.887241 15.862266 9.585188 11.098552 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742029 2.980908 6.412132 2.421872 1.458550 13 C 5.065588 2.381258 4.152928 2.433468 2.951302 14 C 3.921295 4.093942 6.409805 2.842856 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520575 17 C 6.310336 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436423 5.691601 19 C 6.573692 2.343141 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043810 3.891661 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188591 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190166 5.228139 6.633418 25 C 7.157675 5.454477 6.714495 4.048696 2.101158 26 C 4.723067 8.749532 12.494546 6.593800 7.748149 27 C 4.999944 8.098457 11.140227 4.952869 6.723884 28 C 6.100916 10.027613 13.602965 7.517200 8.763905 29 C 6.319805 9.462966 12.364873 6.121729 7.869203 30 C 6.794745 10.355757 13.551151 7.320429 8.824524 31 C 8.222122 11.748185 14.813849 8.545975 10.059238 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336381 3.898430 7.469127 2.614736 2.077559 34 H 3.494536 2.318495 6.360159 3.368797 2.063774 35 H 4.399914 4.957090 6.961673 2.559201 5.236028 36 H 4.789104 3.900667 5.475131 3.133800 5.219712 37 H 3.803863 4.596724 7.096054 3.870724 5.975626 38 H 5.272799 4.631058 6.426117 0.978401 2.457004 39 H 6.527060 4.507280 4.507533 2.343996 3.879216 40 H 6.968392 2.577446 2.617571 5.860239 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486933 42 H 5.952684 3.520408 6.183570 4.903521 2.135513 43 H 2.455643 6.854538 11.166307 6.236313 6.769755 44 H 8.089634 6.457823 7.224915 4.645730 3.142791 45 H 4.451920 8.718802 12.727461 7.086827 7.985233 46 H 4.934441 7.488836 10.225079 4.035496 6.088607 47 H 6.797086 10.879867 14.592177 8.552185 9.659540 48 H 7.142884 9.942768 12.487395 6.276663 8.180008 6 7 8 9 10 6 N 0.000000 7 N 5.101410 0.000000 8 N 6.975160 2.262437 0.000000 9 N 7.636477 10.689638 12.667303 0.000000 10 C 3.249812 3.008337 4.536138 10.423481 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594127 2.448692 3.626180 10.459694 1.555469 13 C 4.698941 3.474845 4.471563 11.875834 1.542525 14 C 3.052686 5.432883 7.086077 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371017 4.767812 12.973241 2.584759 17 C 5.536490 3.757053 4.790443 12.280735 2.561117 18 C 1.385126 6.021790 7.786342 6.883040 4.476116 19 C 6.879825 5.300512 5.331862 14.276558 3.879301 20 C 6.874025 4.792003 5.348434 13.640023 3.858987 21 C 6.070820 2.209495 1.328079 12.276190 3.633225 22 C 2.321378 6.534354 8.006438 7.792663 4.860393 23 C 7.429763 5.449904 5.579776 14.555918 4.346145 24 C 2.464456 6.721123 8.614946 5.408936 5.583244 25 C 6.411358 1.326980 1.359068 11.711074 4.165222 26 C 3.758705 7.884824 9.662357 4.843260 6.870377 27 C 2.843819 6.537499 8.613882 4.844121 5.649983 28 C 4.896260 8.738836 10.580882 3.518766 7.971292 29 C 4.232071 7.540011 9.628884 3.519030 6.942457 30 C 5.092866 8.590623 10.571782 2.595952 8.009755 31 C 6.490319 9.718439 11.702549 1.164495 9.328623 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967036 2.749254 4.169527 9.485267 2.168114 34 H 4.085669 3.319475 3.931719 11.152603 2.198919 35 H 2.834874 5.341142 7.232006 9.379000 2.853477 36 H 4.090500 5.570125 7.054976 11.121993 2.787635 37 H 3.281477 6.433138 8.042091 10.193226 3.518983 38 H 3.805247 1.944296 4.082360 9.748359 1.947732 39 H 5.318960 3.593276 5.007718 11.589308 2.725903 40 H 7.606485 6.136587 5.891271 15.110662 4.740153 41 H 7.619199 5.362929 5.929014 14.056155 4.728903 42 H 6.426112 3.239005 2.155242 12.889687 4.038682 43 H 3.364639 7.402648 8.758742 7.761487 5.882703 44 H 7.113792 2.106051 2.154526 11.860997 5.001761 45 H 4.121756 8.287860 9.905852 5.643000 7.159195 46 H 2.464442 5.817232 7.979021 5.660436 4.876792 47 H 5.861646 9.677282 11.439096 3.502133 8.946662 48 H 4.859225 7.683750 9.834939 3.502681 7.269042 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952270 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853789 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475024 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601891 7.088243 5.365007 3.598152 25 C 5.687583 3.498768 4.298585 6.632361 6.185608 26 C 6.197924 6.732937 8.383769 6.649156 4.749562 27 C 5.245095 5.861662 7.107512 5.410672 4.137964 28 C 7.392081 7.861375 9.489652 7.728636 5.999407 29 C 6.610350 7.126548 8.378415 6.688061 5.526366 30 C 7.576724 8.040710 9.494709 7.752535 6.331651 31 C 8.953670 9.362887 10.795447 9.062188 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593015 34 H 2.786148 1.089039 2.835002 4.261518 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137705 2.884434 3.975276 6.451726 5.662778 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536385 4.482763 5.100557 7.351486 7.021543 45 H 6.385588 6.903086 8.649336 6.958133 4.881147 46 H 4.593941 5.274947 6.268566 4.647295 3.731637 47 H 8.330754 8.757189 10.470474 8.704758 6.895201 48 H 7.070957 7.560160 8.627225 7.013224 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832084 4.349217 6.861374 4.598541 5.043228 22 C 6.704293 7.352477 1.374921 8.056577 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851922 1.474285 9.310773 9.222855 25 C 4.978082 4.408598 7.281949 5.662863 5.153999 26 C 9.169228 9.211014 2.517348 10.538371 10.579023 27 C 8.161744 7.638578 2.491415 9.467886 9.013011 28 C 10.367356 10.208172 3.789828 11.729591 11.589785 29 C 9.484265 8.808625 3.773571 10.773977 10.173608 30 C 10.516527 10.035367 4.287112 11.844536 11.413358 31 C 11.863862 11.254841 5.718553 13.177849 12.623715 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658516 5.485825 5.770673 34 H 2.899336 4.129723 4.835019 4.175127 5.123617 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364177 3.039684 5.372624 4.150023 3.879144 37 H 4.544973 4.663374 4.312737 5.510037 5.607843 38 H 4.046092 2.921241 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831625 7.138668 4.449610 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645514 44 H 5.868386 4.968203 7.983518 6.453459 5.624223 45 H 9.290530 9.600107 2.749769 10.661785 10.942183 46 H 7.405718 6.685402 2.681141 8.666982 8.047798 47 H 11.295335 11.235309 4.663571 12.666273 12.615751 48 H 9.823650 8.890916 4.640233 11.059364 10.223391 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838376 2.544364 9.852566 0.000000 25 C 2.099206 7.726603 5.714576 7.954460 0.000000 26 C 8.875957 3.033853 11.155521 1.407329 9.063040 27 C 8.001400 3.787500 9.818303 1.406721 7.761795 28 C 9.906666 4.420288 12.263366 2.432160 9.877590 29 C 9.128344 4.971502 11.055333 2.432748 8.693625 30 C 10.027865 5.233395 12.225444 2.812985 9.715195 31 C 11.249173 6.641118 13.498507 4.244442 10.784242 32 H 4.989921 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880116 6.150095 4.678786 3.884432 34 H 2.655005 4.679444 5.113998 6.091721 4.152822 35 H 6.455660 4.891443 5.748316 4.940952 6.582764 36 H 6.208040 5.794531 4.341354 6.430627 6.653091 37 H 7.054626 4.629037 5.957213 5.383753 7.647087 38 H 3.702218 5.725634 5.152439 5.656195 3.169585 39 H 4.720125 7.344015 3.376327 7.484934 4.333932 40 H 5.113188 8.550850 2.165306 10.020338 6.412798 41 H 5.821033 9.491562 2.147126 9.899207 5.615811 42 H 1.080712 7.014862 5.213962 8.232234 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542318 44 H 3.144080 8.542261 6.316881 8.513579 1.081195 45 H 9.028777 2.735592 11.396881 2.167922 9.442969 46 H 7.408359 4.055292 8.919102 2.150477 7.064697 47 H 10.753149 5.077761 13.250772 3.414148 10.783630 48 H 9.452509 5.912826 11.209060 3.415005 8.791473 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753362 4.996723 6.856540 6.233049 7.070535 34 H 7.117464 6.553337 8.336167 7.858628 8.671320 35 H 6.285747 4.731291 7.230809 5.922840 7.081804 36 H 7.731107 6.403086 8.795962 7.649461 8.767242 37 H 6.553381 5.577533 7.656659 6.836366 7.786894 38 H 6.978561 5.313256 7.832453 6.386323 7.580602 39 H 8.873549 7.092504 9.763118 8.170072 9.456372 40 H 11.188958 10.286278 12.429134 11.619911 12.634279 41 H 11.280947 9.559431 12.219584 10.643048 11.935788 42 H 9.202426 8.555708 10.313741 9.739214 10.565361 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619007 8.171194 10.320204 8.979686 10.031975 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388715 3.254060 0.000000 34 H 10.032394 2.624854 1.777951 0.000000 35 H 8.326775 3.063759 4.292658 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100849 2.477794 4.869346 4.902252 1.773623 38 H 8.747145 4.050809 2.622790 3.475662 3.514580 39 H 10.606980 4.337895 4.556501 4.591382 3.577391 40 H 13.994432 4.506911 6.160133 4.655471 6.452711 41 H 13.083774 5.824427 6.625308 6.122561 5.582431 42 H 11.833120 4.954413 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729055 5.470217 5.943579 44 H 11.002486 7.017002 4.781248 5.205417 7.182528 45 H 4.589097 6.864604 5.938966 7.127563 6.753824 46 H 4.603559 5.596204 4.531739 6.060953 3.866233 47 H 2.682171 8.978483 7.733167 9.167193 8.252446 48 H 2.681942 8.070509 6.732429 8.385676 6.132702 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084080 4.957010 0.000000 41 H 4.553094 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230143 4.530893 5.380097 4.748424 43 H 6.824784 5.582172 6.726579 8.406962 9.393179 44 H 7.344267 8.397225 3.696192 4.729220 7.238660 45 H 8.043416 6.772423 7.496436 9.374156 11.223460 46 H 5.569922 4.956226 4.421294 6.082936 9.538044 47 H 9.782934 8.574601 8.855621 10.817098 13.327635 48 H 7.892298 7.242819 6.477949 8.146342 11.963434 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538373 7.691181 0.000000 44 H 5.900957 4.174074 9.359438 0.000000 45 H 11.715387 9.233222 2.257571 10.081016 0.000000 46 H 8.547031 8.025208 4.805812 7.450808 4.302911 47 H 13.267590 11.113087 4.708482 11.232126 2.452895 48 H 10.589188 10.151872 6.355262 8.959713 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620735 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275516462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2509 991. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000003341 -0.000002409 2 9 0.000000458 -0.000002857 -0.000000802 3 9 -0.000000021 0.000000839 -0.000000163 4 8 -0.000000273 0.000001516 0.000000618 5 7 0.000000310 -0.000001624 0.000002892 6 7 0.000000208 -0.000000092 -0.000001436 7 7 -0.000000711 0.000000335 0.000004207 8 7 -0.000000286 -0.000001161 0.000005276 9 7 -0.000000494 0.000003485 0.000000042 10 6 0.000000105 -0.000000021 0.000000176 11 6 0.000000310 -0.000000473 -0.000001786 12 6 0.000000008 -0.000001541 0.000001439 13 6 0.000000100 0.000000205 -0.000000041 14 6 0.000000221 0.000001079 -0.000003126 15 6 0.000000301 -0.000001127 -0.000001796 16 6 0.000000179 -0.000001293 -0.000000173 17 6 -0.000000448 0.000001816 0.000000161 18 6 0.000000408 -0.000001000 -0.000001723 19 6 0.000000087 -0.000001049 -0.000000544 20 6 -0.000000294 0.000002040 0.000000384 21 6 -0.000000315 -0.000002139 0.000004283 22 6 0.000000581 -0.000002803 -0.000002138 23 6 -0.000000049 0.000000661 -0.000000297 24 6 0.000000115 -0.000000097 -0.000001343 25 6 -0.000000812 -0.000000053 0.000005956 26 6 0.000000215 -0.000000996 -0.000001544 27 6 -0.000000155 0.000001709 -0.000000648 28 6 0.000000144 -0.000000121 -0.000001006 29 6 -0.000000493 0.000002655 -0.000000469 30 6 -0.000000253 0.000001730 -0.000000565 31 6 0.000000012 0.000002786 -0.000000427 32 1 0.000000438 -0.000001609 -0.000002303 33 1 0.000000012 -0.000001644 0.000001543 34 1 0.000000225 -0.000002883 0.000001029 35 1 0.000000028 0.000002238 -0.000002709 36 1 0.000000143 0.000001513 -0.000003197 37 1 0.000000403 0.000000726 -0.000004470 38 1 -0.000000431 0.000001644 0.000001944 39 1 -0.000000433 0.000002924 0.000000714 40 1 0.000000366 -0.000002176 -0.000000822 41 1 -0.000000463 0.000003340 0.000000635 42 1 -0.000000071 -0.000003694 0.000004059 43 1 0.000000757 -0.000003800 -0.000002276 44 1 -0.000000863 0.000000981 0.000006708 45 1 0.000000523 -0.000002346 -0.000001928 46 1 -0.000000202 0.000002386 -0.000000577 47 1 0.000000267 -0.000000715 -0.000001343 48 1 -0.000000482 0.000004045 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000086 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 Trust test= 0.00D+00 RLast= 5.17D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00064 0.00242 0.00298 0.00389 0.00531 Eigenvalues --- 0.00703 0.00964 0.01404 0.01436 0.01488 Eigenvalues --- 0.01737 0.01762 0.01925 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02107 0.02122 0.02133 Eigenvalues --- 0.02138 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02404 Eigenvalues --- 0.02446 0.02641 0.02935 0.03761 0.04315 Eigenvalues --- 0.04751 0.04886 0.05321 0.05500 0.05557 Eigenvalues --- 0.05621 0.05805 0.05940 0.06524 0.07159 Eigenvalues --- 0.07969 0.08300 0.08388 0.09404 0.12534 Eigenvalues --- 0.13882 0.14753 0.15473 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16028 Eigenvalues --- 0.16046 0.16073 0.16123 0.16393 0.17077 Eigenvalues --- 0.17807 0.18825 0.19345 0.20135 0.21964 Eigenvalues --- 0.22438 0.22733 0.22908 0.23919 0.23973 Eigenvalues --- 0.24221 0.24349 0.24875 0.24915 0.24993 Eigenvalues --- 0.25095 0.25602 0.25778 0.26162 0.26376 Eigenvalues --- 0.27709 0.28291 0.28699 0.29009 0.30312 Eigenvalues --- 0.31061 0.31870 0.33261 0.34308 0.34433 Eigenvalues --- 0.34543 0.34676 0.34712 0.34841 0.35127 Eigenvalues --- 0.35321 0.35434 0.35461 0.35539 0.35625 Eigenvalues --- 0.35670 0.35684 0.35773 0.35973 0.36145 Eigenvalues --- 0.36287 0.40668 0.41173 0.41317 0.41439 Eigenvalues --- 0.42088 0.42632 0.43907 0.44295 0.45279 Eigenvalues --- 0.45673 0.46210 0.46309 0.46952 0.47124 Eigenvalues --- 0.47171 0.48215 0.48736 0.49528 0.50420 Eigenvalues --- 0.51276 0.52945 0.53667 0.55127 0.59404 Eigenvalues --- 0.62316 0.63460 1.25480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.27004735D-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: 0.18017 0.81983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.688412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779745 2.571916 2 9 0 -3.577712 -1.139372 1.743046 3 9 0 -7.049498 -1.127887 -1.420571 4 8 0 -0.882475 0.274258 -1.279846 5 7 0 -2.122200 2.064593 0.712252 6 7 0 1.551518 -1.020710 0.240345 7 7 0 -1.799301 2.770920 -0.407635 8 7 0 -3.447527 3.818517 0.734518 9 7 0 8.667945 0.997597 -1.656679 10 6 0 -1.573668 -0.217525 -0.146145 11 6 0 -0.893198 -1.575573 0.259525 12 6 0 -1.443138 0.809670 1.014595 13 6 0 -3.058501 -0.466905 -0.481499 14 6 0 -0.817705 -2.546640 -0.933206 15 6 0 0.479842 -1.401612 0.870015 16 6 0 -3.987538 -0.910938 0.464909 17 6 0 -3.547699 -0.259341 -1.777333 18 6 0 2.666004 -0.992336 1.062350 19 6 0 -5.327031 -1.140649 0.184137 20 6 0 -4.884641 -0.475752 -2.111483 21 6 0 -3.105094 2.705771 1.373525 22 6 0 2.426251 -1.373274 2.361508 23 6 0 -5.752018 -0.913003 -1.119118 24 6 0 3.961063 -0.571656 0.497226 25 6 0 -2.625346 3.807704 -0.347594 26 6 0 5.140637 -0.577305 1.264785 27 6 0 4.032758 -0.150747 -0.843131 28 6 0 6.350607 -0.175364 0.717310 29 6 0 5.237992 0.253163 -1.402086 30 6 0 6.408464 0.244205 -0.624151 31 6 0 7.654372 0.659512 -1.193626 32 1 0 -1.532752 -2.017328 1.027981 33 1 0 -0.384683 1.023919 1.175161 34 1 0 -1.874319 0.421570 1.936260 35 1 0 -0.168713 -2.145028 -1.712405 36 1 0 -1.810742 -2.717946 -1.355524 37 1 0 -0.414582 -3.508325 -0.604836 38 1 0 -1.072683 1.231623 -1.347247 39 1 0 -2.850944 0.074011 -2.536567 40 1 0 -6.007273 -1.483046 0.954151 41 1 0 -5.250570 -0.311566 -3.118361 42 1 0 -3.526910 2.336723 2.297545 43 1 0 3.115758 -1.435865 3.190192 44 1 0 -2.626827 4.576630 -1.107682 45 1 0 5.120045 -0.900947 2.299506 46 1 0 3.128126 -0.144089 -1.438738 47 1 0 7.251979 -0.185287 1.320024 48 1 0 5.279287 0.576189 -2.436542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154492 3.666939 6.246530 2.951385 0.000000 6 N 2.575301 5.346138 8.760571 3.148372 4.820581 7 N 6.013152 4.804015 6.617500 2.799043 1.362831 8 N 7.242617 5.061101 6.487335 4.816526 2.198463 9 N 9.384204 12.887237 15.862264 9.585183 11.098538 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742033 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951303 14 C 3.921293 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047352 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282432 10.028671 4.436423 5.691598 19 C 6.573692 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043815 3.891663 6.169460 4.229972 1.347023 22 C 1.723888 6.040263 10.205594 5.188592 5.935266 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190165 5.228138 6.633411 25 C 7.157679 5.454479 6.714497 4.048695 2.101158 26 C 4.723067 8.749530 12.494546 6.593800 7.748143 27 C 4.999944 8.098454 11.140226 4.952865 6.723872 28 C 6.100916 10.027610 13.602965 7.517199 8.763897 29 C 6.319805 9.462962 12.364872 6.121725 7.869189 30 C 6.794745 10.355753 13.551150 7.320426 8.824512 31 C 8.222122 11.748180 14.813848 8.545971 10.059224 32 H 2.777827 2.337517 6.100901 3.316668 4.136329 33 H 3.336385 3.898430 7.469126 2.614737 2.077559 34 H 3.494540 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957091 6.961676 2.559201 5.236027 36 H 4.789103 3.900669 5.475133 3.133799 5.219712 37 H 3.803860 4.596725 7.096056 3.870724 5.975626 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968392 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952689 3.520411 6.183570 4.903521 2.135513 43 H 2.455643 6.854537 11.166307 6.236315 6.769756 44 H 8.089638 6.457825 7.224917 4.645730 3.142791 45 H 4.451920 8.718801 12.727461 7.086827 7.985231 46 H 4.934440 7.488832 10.225078 4.035491 6.088593 47 H 6.797086 10.879864 14.592176 8.552184 9.659533 48 H 7.142884 9.942763 12.487394 6.276657 8.179992 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975155 2.262437 0.000000 9 N 7.636477 10.689622 12.667283 0.000000 10 C 3.249810 3.008337 4.536139 10.423476 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594123 2.448692 3.626180 10.459684 1.555469 13 C 4.698940 3.474846 4.471564 11.875830 1.542525 14 C 3.052688 5.432882 7.086078 10.151974 2.572105 15 C 1.300024 4.923100 6.533937 8.898618 2.579059 16 C 5.544694 4.371018 4.767814 12.973237 2.584760 17 C 5.536490 3.757053 4.790444 12.280732 2.561117 18 C 1.385126 6.021786 7.786337 6.883040 4.476115 19 C 6.879824 5.300513 5.331865 14.276555 3.879301 20 C 6.874025 4.792004 5.348436 13.640022 3.858987 21 C 6.070815 2.209495 1.328079 12.276173 3.633225 22 C 2.321378 6.534355 8.006439 7.792663 4.860394 23 C 7.429763 5.449905 5.579778 14.555916 4.346145 24 C 2.464456 6.721116 8.614937 5.408936 5.583241 25 C 6.411353 1.326980 1.359067 11.711055 4.165222 26 C 3.758705 7.884818 9.662350 4.843260 6.870375 27 C 2.843819 6.537485 8.613867 4.844121 5.649979 28 C 4.896260 8.738828 10.580871 3.518766 7.971290 29 C 4.232071 7.539996 9.628867 3.519030 6.942452 30 C 5.092866 8.590610 10.571767 2.595952 8.009751 31 C 6.490319 9.718425 11.702531 1.164495 9.328619 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967030 2.749255 4.169527 9.485256 2.168114 34 H 4.085666 3.319476 3.931720 11.152594 2.198919 35 H 2.834875 5.341141 7.232006 9.379004 2.853477 36 H 4.090501 5.570124 7.054977 11.121997 2.787635 37 H 3.281480 6.433138 8.042092 10.193233 3.518983 38 H 3.805244 1.944295 4.082359 9.748351 1.947732 39 H 5.318960 3.593275 5.007718 11.589306 2.725903 40 H 7.606484 6.136588 5.891274 15.110659 4.740153 41 H 7.619199 5.362929 5.929015 14.056154 4.728903 42 H 6.426108 3.239005 2.155242 12.889671 4.038683 43 H 3.364639 7.402649 8.758743 7.761487 5.882704 44 H 7.113786 2.106051 2.154526 11.860976 5.001761 45 H 4.121756 8.287857 9.905848 5.643000 7.159195 46 H 2.464442 5.817216 7.979004 5.660436 4.876787 47 H 5.861646 9.677275 11.439087 3.502133 8.946660 48 H 4.859225 7.683731 9.834917 3.502681 7.269036 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660213 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853059 20 C 4.771049 4.823755 2.447797 4.713480 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601885 7.088241 5.365009 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197924 6.732933 8.383768 6.649157 4.749562 27 C 5.245095 5.861653 7.107510 5.410675 4.137964 28 C 7.392081 7.861369 9.489650 7.728638 5.999407 29 C 6.610350 7.126538 8.378412 6.688065 5.526366 30 C 7.576724 8.040702 9.494707 7.752538 6.331651 31 C 8.953670 9.362877 10.795443 9.062192 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432541 5.424090 7.066326 42 H 5.137706 2.884434 3.975277 6.451727 5.662778 43 H 4.967902 5.528036 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100558 7.351486 7.021542 45 H 6.385588 6.903085 8.649336 6.958133 4.881147 46 H 4.593940 5.274936 6.268562 4.647300 3.731637 47 H 8.330754 8.757185 10.470473 8.704760 6.895201 48 H 7.070956 7.560149 8.627221 7.013230 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349218 6.861370 4.598543 5.043229 22 C 6.704292 7.352477 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851921 1.474285 9.310772 9.222855 25 C 4.978084 4.408599 7.281944 5.662865 5.154000 26 C 9.169226 9.211013 2.517348 10.538369 10.579022 27 C 8.161741 7.638576 2.491415 9.467884 9.013010 28 C 10.367354 10.208171 3.789828 11.729590 11.589785 29 C 9.484262 8.808623 3.773571 10.773974 10.173607 30 C 10.516524 10.035365 4.287112 11.844534 11.413357 31 C 11.863858 11.254839 5.718553 13.177846 12.623714 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658512 5.485825 5.770673 34 H 2.899335 4.129723 4.835017 4.175126 5.123616 35 H 4.565862 3.870087 4.130809 5.586938 5.018538 36 H 3.364179 3.039685 5.372624 4.150026 3.879146 37 H 4.544974 4.663375 4.312739 5.510038 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757398 4.831626 7.138664 4.449612 5.403052 43 H 7.626239 8.394174 2.219619 8.966838 9.645515 44 H 5.868388 4.968204 7.983513 6.453462 5.624224 45 H 9.290529 9.600107 2.749769 10.661784 10.942183 46 H 7.405715 6.685400 2.681141 8.666979 8.047797 47 H 11.295333 11.235308 4.663571 12.666272 12.615751 48 H 9.823646 8.890914 4.640233 11.059361 10.223389 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129815 8.900038 0.000000 24 C 7.838368 2.544364 9.852565 0.000000 25 C 2.099205 7.726603 5.714578 7.954452 0.000000 26 C 8.875951 3.033853 11.155520 1.407329 9.063033 27 C 8.001387 3.787500 9.818301 1.406721 7.761781 28 C 9.906657 4.420288 12.263365 2.432160 9.877580 29 C 9.128329 4.971502 11.055331 2.432748 8.693607 30 C 10.027851 5.233395 12.225442 2.812985 9.715180 31 C 11.249158 6.641118 13.498506 4.244442 10.784224 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880116 6.150094 4.678779 3.884432 34 H 2.655005 4.679445 5.113997 6.091716 4.152822 35 H 6.455660 4.891442 5.748318 4.940954 6.582763 36 H 6.208041 5.794530 4.341356 6.430628 6.653091 37 H 7.054627 4.629036 5.957215 5.383757 7.647087 38 H 3.702217 5.725635 5.152440 5.656191 3.169584 39 H 4.720125 7.344016 3.376327 7.484934 4.333932 40 H 5.113190 8.550849 2.165306 10.020336 6.412801 41 H 5.821033 9.491563 2.147126 9.899207 5.615812 42 H 1.080712 7.014862 5.213963 8.232227 3.158063 43 H 7.691062 1.079840 9.873246 2.951858 8.542319 44 H 3.144079 8.542261 6.316883 8.513570 1.081195 45 H 9.028775 2.735593 11.396881 2.167922 9.442966 46 H 7.408344 4.055292 8.919100 2.150477 7.064680 47 H 10.753141 5.077761 13.250771 3.414148 10.783620 48 H 9.452490 5.912826 11.209058 3.415005 8.791451 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161176 8.101648 7.543430 8.420628 33 H 5.753357 4.996712 6.856533 6.233037 7.070525 34 H 7.117461 6.553330 8.336161 7.858619 8.671313 35 H 6.285748 4.731295 7.230811 5.922844 7.081807 36 H 7.731109 6.403089 8.795964 7.649465 8.767245 37 H 6.553383 5.577540 7.656663 6.836374 7.786900 38 H 6.978559 5.313248 7.832449 6.386315 7.580595 39 H 8.873549 7.092503 9.763117 8.170070 9.456370 40 H 11.188957 10.286275 12.429132 11.619908 12.634277 41 H 11.280948 9.559430 12.219584 10.643047 11.935788 42 H 9.202420 8.555696 10.313732 9.739199 10.565349 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.618999 8.171178 10.320193 8.979667 10.031959 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388704 3.254060 0.000000 34 H 10.032386 2.624855 1.777951 0.000000 35 H 8.326779 3.063759 4.292657 4.775905 0.000000 36 H 10.050961 2.499848 4.737042 4.549335 1.775347 37 H 9.100855 2.477794 4.869345 4.902252 1.773624 38 H 8.747137 4.050809 2.622791 3.475662 3.514580 39 H 10.606978 4.337895 4.556501 4.591381 3.577393 40 H 13.994429 4.506911 6.160132 4.655470 6.452713 41 H 13.083774 5.824426 6.625308 6.122561 5.582433 42 H 11.833106 4.954415 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729057 5.470218 5.943578 44 H 11.002467 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864604 5.938965 7.127562 6.753824 46 H 4.603559 5.596205 4.531726 6.060944 3.866238 47 H 2.682171 8.978483 7.733161 9.167189 8.252448 48 H 2.681942 8.070509 6.732416 8.385666 6.132708 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946761 6.149015 6.084081 4.957010 0.000000 41 H 4.553096 6.318533 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530893 5.380097 4.748426 43 H 6.824783 5.582170 6.726581 8.406963 9.393178 44 H 7.344267 8.397224 3.696191 4.729220 7.238663 45 H 8.043416 6.772424 7.496436 9.374157 11.223459 46 H 5.569927 4.956234 4.421284 6.082934 9.538041 47 H 9.782936 8.574604 8.855618 10.817098 13.327633 48 H 7.892302 7.242827 6.477938 8.146340 11.963431 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691182 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715388 9.233220 2.257572 10.081012 0.000000 46 H 8.547031 8.025195 4.805812 7.450790 4.302911 47 H 13.267590 11.113079 4.708482 11.232116 2.452895 48 H 10.589186 10.151855 6.355262 8.959690 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277040492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2143 1090. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3403 680. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003340 -0.000002385 2 9 0.000000448 -0.000002863 -0.000000806 3 9 -0.000000066 0.000000824 -0.000000195 4 8 -0.000000268 0.000001547 0.000000642 5 7 -0.000000111 -0.000001327 0.000003142 6 7 0.000000212 -0.000000121 -0.000001505 7 7 -0.000000505 0.000000286 0.000004143 8 7 -0.000000419 -0.000001462 0.000005671 9 7 -0.000000438 0.000003459 0.000000007 10 6 -0.000000001 -0.000000039 0.000000099 11 6 0.000000289 -0.000000515 -0.000001825 12 6 0.000000022 -0.000001566 0.000001446 13 6 0.000000003 0.000000174 0.000000005 14 6 0.000000205 0.000001101 -0.000003122 15 6 0.000000316 -0.000001084 -0.000001771 16 6 0.000000198 -0.000001238 -0.000000384 17 6 -0.000000292 0.000001820 0.000000347 18 6 0.000000315 -0.000001037 -0.000001650 19 6 0.000000188 -0.000001055 -0.000000504 20 6 -0.000000288 0.000002063 0.000000320 21 6 -0.000000222 -0.000002280 0.000004274 22 6 0.000000589 -0.000002773 -0.000002108 23 6 -0.000000077 0.000000624 -0.000000158 24 6 0.000000142 -0.000000089 -0.000001299 25 6 -0.000000676 0.000000018 0.000005693 26 6 0.000000278 -0.000000936 -0.000001492 27 6 -0.000000135 0.000001694 -0.000000746 28 6 0.000000134 -0.000000033 -0.000001145 29 6 -0.000000319 0.000002615 -0.000000424 30 6 -0.000000156 0.000001753 -0.000000610 31 6 -0.000000263 0.000002726 -0.000000295 32 1 0.000000457 -0.000001609 -0.000002304 33 1 0.000000028 -0.000001637 0.000001547 34 1 0.000000245 -0.000002867 0.000000998 35 1 0.000000022 0.000002235 -0.000002701 36 1 0.000000161 0.000001515 -0.000003190 37 1 0.000000407 0.000000721 -0.000004471 38 1 -0.000000425 0.000001624 0.000001935 39 1 -0.000000443 0.000002932 0.000000700 40 1 0.000000365 -0.000002179 -0.000000843 41 1 -0.000000482 0.000003349 0.000000589 42 1 0.000000011 -0.000003613 0.000003857 43 1 0.000000735 -0.000003800 -0.000002301 44 1 -0.000000870 0.000001049 0.000006657 45 1 0.000000500 -0.000002320 -0.000001924 46 1 -0.000000226 0.000002356 -0.000000589 47 1 0.000000238 -0.000000700 -0.000001327 48 1 -0.000000502 0.000004001 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006657 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000013 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -6.59D-11 DEPred=-6.69D-12 R= 9.86D+00 Trust test= 9.86D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00049 0.00241 0.00298 0.00389 0.00527 Eigenvalues --- 0.00705 0.00963 0.01392 0.01429 0.01476 Eigenvalues --- 0.01725 0.01753 0.01931 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02105 0.02122 0.02132 Eigenvalues --- 0.02139 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02405 Eigenvalues --- 0.02446 0.02633 0.02930 0.03756 0.04576 Eigenvalues --- 0.04793 0.04912 0.05330 0.05505 0.05622 Eigenvalues --- 0.05628 0.05825 0.05892 0.06539 0.07156 Eigenvalues --- 0.07914 0.08316 0.08388 0.09406 0.12600 Eigenvalues --- 0.14062 0.14894 0.15619 0.15984 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16026 Eigenvalues --- 0.16048 0.16077 0.16120 0.16396 0.17096 Eigenvalues --- 0.17782 0.18835 0.19509 0.20197 0.21984 Eigenvalues --- 0.22430 0.22760 0.23047 0.23988 0.24004 Eigenvalues --- 0.24193 0.24364 0.24869 0.24968 0.25006 Eigenvalues --- 0.25094 0.25601 0.25781 0.26180 0.26410 Eigenvalues --- 0.27653 0.28283 0.28835 0.29045 0.30584 Eigenvalues --- 0.30993 0.31821 0.32811 0.34333 0.34434 Eigenvalues --- 0.34543 0.34648 0.34721 0.34850 0.35134 Eigenvalues --- 0.35333 0.35434 0.35463 0.35539 0.35627 Eigenvalues --- 0.35665 0.35691 0.35734 0.35955 0.36139 Eigenvalues --- 0.36220 0.40751 0.41155 0.41436 0.41557 Eigenvalues --- 0.42092 0.42650 0.43905 0.44227 0.45204 Eigenvalues --- 0.45685 0.46254 0.46359 0.46873 0.47119 Eigenvalues --- 0.47194 0.48220 0.48742 0.49559 0.50666 Eigenvalues --- 0.51302 0.53057 0.53738 0.55134 0.59510 Eigenvalues --- 0.61839 0.63708 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.08057383D-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: 0.93526 0.06474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54550 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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0.00297 0.00000 -0.00000 -0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D87 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09257 -0.00000 -0.00000 0.00000 0.00000 -3.09257 D90 0.04955 -0.00000 -0.00000 0.00000 0.00000 0.04955 D91 0.05037 -0.00000 -0.00000 0.00000 0.00000 0.05037 D92 -3.09069 -0.00000 -0.00000 0.00000 0.00000 -3.09069 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 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0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.559827D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779739 2.571918 2 9 0 -3.577713 -1.139374 1.743044 3 9 0 -7.049495 -1.127891 -1.420576 4 8 0 -0.882475 0.274262 -1.279843 5 7 0 -2.122204 2.064594 0.712255 6 7 0 1.551519 -1.020708 0.240345 7 7 0 -1.799305 2.770922 -0.407631 8 7 0 -3.447534 3.818516 0.734520 9 7 0 8.667948 0.997587 -1.656683 10 6 0 -1.573668 -0.217523 -0.146144 11 6 0 -0.893197 -1.575570 0.259526 12 6 0 -1.443140 0.809671 1.014597 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546637 -0.933206 15 6 0 0.479843 -1.401608 0.870016 16 6 0 -3.987538 -0.910940 0.464908 17 6 0 -3.547697 -0.259340 -1.777333 18 6 0 2.666005 -0.992334 1.062350 19 6 0 -5.327030 -1.140652 0.184134 20 6 0 -4.884639 -0.475752 -2.111485 21 6 0 -3.105099 2.705770 1.373527 22 6 0 2.426251 -1.373269 2.361509 23 6 0 -5.752016 -0.913005 -1.119121 24 6 0 3.961065 -0.571656 0.497226 25 6 0 -2.625351 3.807705 -0.347591 26 6 0 5.140639 -0.577305 1.264785 27 6 0 4.032760 -0.150749 -0.843133 28 6 0 6.350609 -0.175367 0.717309 29 6 0 5.237994 0.253159 -1.402088 30 6 0 6.408466 0.244200 -0.624153 31 6 0 7.654375 0.659504 -1.193629 32 1 0 -1.532751 -2.017326 1.027981 33 1 0 -0.384686 1.023922 1.175165 34 1 0 -1.874322 0.421570 1.936262 35 1 0 -0.168712 -2.145024 -1.712404 36 1 0 -1.810740 -2.717944 -1.355523 37 1 0 -0.414580 -3.508322 -0.604836 38 1 0 -1.072684 1.231627 -1.347245 39 1 0 -2.850943 0.074013 -2.536567 40 1 0 -6.007272 -1.483051 0.954147 41 1 0 -5.250567 -0.311566 -3.118363 42 1 0 -3.526916 2.336721 2.297546 43 1 0 3.115758 -1.435859 3.190193 44 1 0 -2.626833 4.576630 -1.107678 45 1 0 5.120047 -0.900946 2.299506 46 1 0 3.128128 -0.144091 -1.438739 47 1 0 7.251981 -0.185290 1.320023 48 1 0 5.279289 0.576183 -2.436545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154490 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820584 7 N 6.013149 4.804015 6.617500 2.799043 1.362831 8 N 7.242616 5.061101 6.487335 4.816526 2.198463 9 N 9.384204 12.887240 15.862264 9.585185 11.098547 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742031 2.980908 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951302 14 C 3.921294 4.093941 6.409805 2.842856 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691601 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043813 3.891663 6.169460 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188591 5.935266 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228138 6.633416 25 C 7.157677 5.454479 6.714496 4.048695 2.101158 26 C 4.723067 8.749532 12.494546 6.593800 7.748148 27 C 4.999944 8.098456 11.140226 4.952866 6.723879 28 C 6.100916 10.027613 13.602965 7.517199 8.763904 29 C 6.319805 9.462965 12.364871 6.121726 7.869197 30 C 6.794745 10.355756 13.551150 7.320427 8.824520 31 C 8.222122 11.748183 14.813848 8.545973 10.059233 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336383 3.898430 7.469126 2.614736 2.077559 34 H 3.494539 2.318495 6.360158 3.368797 2.063774 35 H 4.399913 4.957090 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219711 37 H 3.803862 4.596723 7.096054 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343997 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952688 3.520410 6.183570 4.903521 2.135514 43 H 2.455643 6.854539 11.166307 6.236314 6.769756 44 H 8.089635 6.457825 7.224916 4.645729 3.142791 45 H 4.451920 8.718802 12.727461 7.086827 7.985235 46 H 4.934441 7.488834 10.225077 4.035493 6.088600 47 H 6.797086 10.879867 14.592176 8.552185 9.659539 48 H 7.142884 9.942766 12.487393 6.276659 8.180000 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689632 12.667296 0.000000 10 C 3.249812 3.008337 4.536138 10.423479 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594126 2.448692 3.626180 10.459691 1.555469 13 C 4.698941 3.474846 4.471563 11.875832 1.542525 14 C 3.052687 5.432882 7.086077 10.151971 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973240 2.584760 17 C 5.536490 3.757053 4.790443 12.280733 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879824 5.300513 5.331864 14.276557 3.879301 20 C 6.874025 4.792004 5.348434 13.640022 3.858987 21 C 6.070819 2.209495 1.328079 12.276184 3.633225 22 C 2.321378 6.534354 8.006440 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555916 4.346145 24 C 2.464456 6.721120 8.614943 5.408936 5.583243 25 C 6.411356 1.326979 1.359067 11.711067 4.165222 26 C 3.758705 7.884822 9.662356 4.843260 6.870377 27 C 2.843819 6.537492 8.613875 4.844121 5.649981 28 C 4.896260 8.738834 10.580879 3.518766 7.971292 29 C 4.232071 7.540004 9.628877 3.519030 6.942455 30 C 5.092866 8.590618 10.571777 2.595952 8.009753 31 C 6.490319 9.718433 11.702542 1.164495 9.328621 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967034 2.749255 4.169528 9.485264 2.168114 34 H 4.085669 3.319475 3.931720 11.152601 2.198919 35 H 2.834874 5.341141 7.232006 9.379002 2.853477 36 H 4.090501 5.570124 7.054976 11.121995 2.787635 37 H 3.281478 6.433138 8.042092 10.193229 3.518983 38 H 3.805246 1.944295 4.082358 9.748355 1.947732 39 H 5.318959 3.593275 5.007717 11.589306 2.725903 40 H 7.606484 6.136588 5.891274 15.110661 4.740153 41 H 7.619198 5.362929 5.929014 14.056153 4.728903 42 H 6.426112 3.239005 2.155242 12.889682 4.038683 43 H 3.364639 7.402648 8.758744 7.761487 5.882704 44 H 7.113789 2.106051 2.154526 11.860988 5.001761 45 H 4.121756 8.287861 9.905853 5.643001 7.159195 46 H 2.464442 5.817223 7.979012 5.660436 4.876790 47 H 5.861646 9.677281 11.439095 3.502133 8.946662 48 H 4.859225 7.683741 9.834928 3.502681 7.269039 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853789 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197923 6.732937 8.383769 6.649156 4.749562 27 C 5.245095 5.861659 7.107511 5.410673 4.137964 28 C 7.392081 7.861374 9.489651 7.728636 5.999407 29 C 6.610349 7.126544 8.378413 6.688063 5.526366 30 C 7.576723 8.040708 9.494708 7.752536 6.331651 31 C 8.953670 9.362884 10.795445 9.062189 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528036 7.248564 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385588 6.903088 8.649336 6.958132 4.881147 46 H 4.593940 5.274942 6.268563 4.647298 3.731637 47 H 8.330754 8.757189 10.470474 8.704758 6.895201 48 H 7.070956 7.560156 8.627223 7.013227 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222855 25 C 4.978083 4.408598 7.281947 5.662864 5.153999 26 C 9.169227 9.211013 2.517348 10.538371 10.579022 27 C 8.161742 7.638576 2.491415 9.467885 9.013010 28 C 10.367356 10.208171 3.789828 11.729591 11.589785 29 C 9.484263 8.808623 3.773571 10.773975 10.173607 30 C 10.516526 10.035366 4.287112 11.844535 11.413357 31 C 11.863861 11.254840 5.718553 13.177848 12.623714 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018536 36 H 3.364177 3.039684 5.372624 4.150023 3.879144 37 H 4.544973 4.663375 4.312738 5.510036 5.607843 38 H 4.046092 2.921241 4.972921 5.106103 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449611 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868387 4.968202 7.983516 6.453461 5.624223 45 H 9.290530 9.600107 2.749768 10.661785 10.942183 46 H 7.405716 6.685400 2.681141 8.666980 8.047796 47 H 11.295335 11.235308 4.663571 12.666273 12.615751 48 H 9.823648 8.890914 4.640233 11.059362 10.223389 21 22 23 24 25 21 C 0.000000 22 C 6.943379 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838374 2.544364 9.852565 0.000000 25 C 2.099205 7.726603 5.714577 7.954457 0.000000 26 C 8.875957 3.033853 11.155520 1.407329 9.063038 27 C 8.001394 3.787500 9.818301 1.406721 7.761788 28 C 9.906664 4.420288 12.263365 2.432160 9.877587 29 C 9.128338 4.971502 11.055331 2.432748 8.693616 30 C 10.027860 5.233395 12.225443 2.812985 9.715189 31 C 11.249168 6.641118 13.498506 4.244442 10.784235 32 H 4.989922 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880117 6.150095 4.678784 3.884432 34 H 2.655005 4.679446 5.113997 6.091721 4.152822 35 H 6.455660 4.891443 5.748316 4.940952 6.582763 36 H 6.208040 5.794530 4.341353 6.430627 6.653091 37 H 7.054627 4.629036 5.957213 5.383755 7.647087 38 H 3.702217 5.725634 5.152440 5.656193 3.169584 39 H 4.720124 7.344015 3.376327 7.484934 4.333931 40 H 5.113190 8.550850 2.165306 10.020337 6.412800 41 H 5.821033 9.491562 2.147126 9.899206 5.615811 42 H 1.080712 7.014864 5.213962 8.232233 3.158063 43 H 7.691062 1.079840 9.873246 2.951858 8.542319 44 H 3.144079 8.542261 6.316882 8.513575 1.081195 45 H 9.028780 2.735592 11.396881 2.167922 9.442970 46 H 7.408351 4.055292 8.919100 2.150477 7.064688 47 H 10.753149 5.077761 13.250771 3.414148 10.783628 48 H 9.452500 5.912826 11.209058 3.415005 8.791462 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753362 4.996719 6.856539 6.233045 7.070533 34 H 7.117466 6.553335 8.336167 7.858625 8.671319 35 H 6.285746 4.731293 7.230809 5.922842 7.081805 36 H 7.731107 6.403087 8.795962 7.649463 8.767243 37 H 6.553381 5.577537 7.656660 6.836370 7.786896 38 H 6.978561 5.313252 7.832451 6.386319 7.580599 39 H 8.873549 7.092503 9.763117 8.170070 9.456370 40 H 11.188958 10.286276 12.429133 11.619909 12.634278 41 H 11.280947 9.559429 12.219583 10.643046 11.935787 42 H 9.202426 8.555704 10.313740 9.739208 10.565358 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619005 8.171186 10.320200 8.979677 10.031968 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388712 3.254059 0.000000 34 H 10.032393 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737043 4.549334 1.775347 37 H 9.100851 2.477795 4.869346 4.902252 1.773623 38 H 8.747142 4.050809 2.622791 3.475662 3.514580 39 H 10.606978 4.337896 4.556501 4.591381 3.577392 40 H 13.994431 4.506911 6.160132 4.655470 6.452711 41 H 13.083773 5.824427 6.625308 6.122561 5.582431 42 H 11.833116 4.954414 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729056 5.470219 5.943578 44 H 11.002477 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864604 5.938968 7.127566 6.753823 46 H 4.603559 5.596204 4.531734 6.060950 3.866236 47 H 2.682171 8.978483 7.733167 9.167194 8.252446 48 H 2.681942 8.070509 6.732424 8.385672 6.132705 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380096 4.748425 43 H 6.824783 5.582171 6.726579 8.406963 9.393179 44 H 7.344267 8.397224 3.696190 4.729218 7.238662 45 H 8.043415 6.772422 7.496437 9.374157 11.223460 46 H 5.569925 4.956231 4.421288 6.082934 9.538042 47 H 9.782934 8.574601 8.855621 10.817097 13.327635 48 H 7.892300 7.242823 6.477943 8.146340 11.963432 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691183 0.000000 44 H 5.900957 4.174074 9.359438 0.000000 45 H 11.715387 9.233226 2.257571 10.081016 0.000000 46 H 8.547029 8.025202 4.805812 7.450798 4.302911 47 H 13.267589 11.113088 4.708482 11.232123 2.452895 48 H 10.589185 10.151865 6.355262 8.959701 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275923640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1350 325. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.19D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003328 -0.000002362 2 9 0.000000437 -0.000002864 -0.000000805 3 9 -0.000000096 0.000000825 -0.000000203 4 8 -0.000000269 0.000001539 0.000000630 5 7 -0.000000231 -0.000001269 0.000003258 6 7 0.000000197 -0.000000108 -0.000001504 7 7 -0.000000481 0.000000251 0.000004096 8 7 -0.000000447 -0.000001515 0.000005778 9 7 -0.000000440 0.000003467 0.000000008 10 6 -0.000000014 -0.000000061 0.000000104 11 6 0.000000241 -0.000000484 -0.000001827 12 6 0.000000031 -0.000001574 0.000001443 13 6 -0.000000047 0.000000161 0.000000012 14 6 0.000000213 0.000001100 -0.000003131 15 6 0.000000339 -0.000001111 -0.000001815 16 6 0.000000210 -0.000001219 -0.000000442 17 6 -0.000000250 0.000001814 0.000000400 18 6 0.000000304 -0.000001036 -0.000001622 19 6 0.000000209 -0.000001052 -0.000000486 20 6 -0.000000283 0.000002071 0.000000294 21 6 -0.000000173 -0.000002338 0.000004255 22 6 0.000000584 -0.000002802 -0.000002109 23 6 -0.000000069 0.000000614 -0.000000116 24 6 0.000000156 -0.000000093 -0.000001295 25 6 -0.000000643 0.000000076 0.000005621 26 6 0.000000282 -0.000000939 -0.000001500 27 6 -0.000000131 0.000001698 -0.000000749 28 6 0.000000132 -0.000000040 -0.000001133 29 6 -0.000000307 0.000002619 -0.000000430 30 6 -0.000000160 0.000001763 -0.000000614 31 6 -0.000000280 0.000002709 -0.000000289 32 1 0.000000465 -0.000001611 -0.000002303 33 1 0.000000035 -0.000001637 0.000001553 34 1 0.000000257 -0.000002866 0.000000984 35 1 0.000000021 0.000002233 -0.000002698 36 1 0.000000171 0.000001517 -0.000003181 37 1 0.000000408 0.000000724 -0.000004468 38 1 -0.000000416 0.000001614 0.000001944 39 1 -0.000000443 0.000002930 0.000000696 40 1 0.000000365 -0.000002175 -0.000000848 41 1 -0.000000491 0.000003350 0.000000577 42 1 0.000000040 -0.000003581 0.000003792 43 1 0.000000725 -0.000003797 -0.000002310 44 1 -0.000000872 0.000001066 0.000006642 45 1 0.000000510 -0.000002313 -0.000001933 46 1 -0.000000225 0.000002358 -0.000000588 47 1 0.000000239 -0.000000696 -0.000001332 48 1 -0.000000499 0.000004006 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 Trust test= 0.00D+00 RLast= 7.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00240 0.00292 0.00325 0.00525 Eigenvalues --- 0.00705 0.00964 0.01405 0.01427 0.01476 Eigenvalues --- 0.01746 0.01761 0.01932 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02131 Eigenvalues --- 0.02138 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02405 Eigenvalues --- 0.02446 0.02642 0.02928 0.03762 0.04545 Eigenvalues --- 0.04805 0.04922 0.05341 0.05504 0.05607 Eigenvalues --- 0.05623 0.05826 0.05900 0.06540 0.07151 Eigenvalues --- 0.07977 0.08310 0.08388 0.09407 0.12612 Eigenvalues --- 0.14019 0.14908 0.15592 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16027 Eigenvalues --- 0.16047 0.16075 0.16119 0.16385 0.17110 Eigenvalues --- 0.17804 0.18879 0.19521 0.20110 0.21981 Eigenvalues --- 0.22435 0.22741 0.23030 0.23980 0.23993 Eigenvalues --- 0.24206 0.24360 0.24868 0.24963 0.25001 Eigenvalues --- 0.25099 0.25594 0.25781 0.26185 0.26394 Eigenvalues --- 0.27819 0.28320 0.28824 0.29049 0.30592 Eigenvalues --- 0.31239 0.31844 0.33085 0.34342 0.34439 Eigenvalues --- 0.34544 0.34670 0.34721 0.34850 0.35136 Eigenvalues --- 0.35342 0.35435 0.35463 0.35538 0.35627 Eigenvalues --- 0.35667 0.35697 0.35751 0.35959 0.36150 Eigenvalues --- 0.36223 0.40711 0.41177 0.41407 0.41487 Eigenvalues --- 0.42084 0.42645 0.43960 0.44335 0.45250 Eigenvalues --- 0.45673 0.46256 0.46366 0.46910 0.47123 Eigenvalues --- 0.47195 0.48182 0.48776 0.49575 0.50706 Eigenvalues --- 0.51272 0.53037 0.53704 0.55173 0.59600 Eigenvalues --- 0.62217 0.63513 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.48279096D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.74101314D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 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2.10398 A59 2.25215 -0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07090 -0.00000 0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07514 0.00000 0.00000 -0.00000 -0.00000 2.07514 A74 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646 A75 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 -0.00000 0.00000 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0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.446812D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779747 2.571915 2 9 0 -3.577712 -1.139374 1.743045 3 9 0 -7.049498 -1.127886 -1.420572 4 8 0 -0.882476 0.274259 -1.279845 5 7 0 -2.122200 2.064593 0.712254 6 7 0 1.551519 -1.020710 0.240344 7 7 0 -1.799302 2.770921 -0.407632 8 7 0 -3.447527 3.818517 0.734521 9 7 0 8.667945 0.997595 -1.656679 10 6 0 -1.573668 -0.217525 -0.146145 11 6 0 -0.893198 -1.575573 0.259523 12 6 0 -1.443137 0.809669 1.014595 13 6 0 -3.058501 -0.466905 -0.481499 14 6 0 -0.817705 -2.546639 -0.933209 15 6 0 0.479842 -1.401613 0.870014 16 6 0 -3.987538 -0.910939 0.464909 17 6 0 -3.547699 -0.259339 -1.777333 18 6 0 2.666004 -0.992337 1.062349 19 6 0 -5.327031 -1.140649 0.184137 20 6 0 -4.884642 -0.475750 -2.111483 21 6 0 -3.105093 2.705770 1.373528 22 6 0 2.426250 -1.373275 2.361507 23 6 0 -5.752018 -0.913001 -1.119118 24 6 0 3.961063 -0.571656 0.497226 25 6 0 -2.625346 3.807705 -0.347590 26 6 0 5.140635 -0.577295 1.264788 27 6 0 4.032760 -0.150756 -0.843135 28 6 0 6.350605 -0.175355 0.717313 29 6 0 5.237995 0.253153 -1.402089 30 6 0 6.408464 0.244204 -0.624151 31 6 0 7.654373 0.659510 -1.193626 32 1 0 -1.532752 -2.017329 1.027979 33 1 0 -0.384683 1.023918 1.175162 34 1 0 -1.874319 0.421568 1.936261 35 1 0 -0.168713 -2.145026 -1.712407 36 1 0 -1.810742 -2.717945 -1.355527 37 1 0 -0.414582 -3.508325 -0.604839 38 1 0 -1.072684 1.231624 -1.347247 39 1 0 -2.850945 0.074013 -2.536567 40 1 0 -6.007273 -1.483047 0.954150 41 1 0 -5.250570 -0.311563 -3.118361 42 1 0 -3.526909 2.336722 2.297548 43 1 0 3.115757 -1.435867 3.190191 44 1 0 -2.626828 4.576630 -1.107678 45 1 0 5.120042 -0.900929 2.299511 46 1 0 3.128130 -0.144106 -1.438743 47 1 0 7.251976 -0.185270 1.320030 48 1 0 5.279291 0.576171 -2.436548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154491 3.666939 6.246530 2.951385 0.000000 6 N 2.575301 5.346139 8.760571 3.148372 4.820581 7 N 6.013151 4.804015 6.617499 2.799043 1.362831 8 N 7.242616 5.061101 6.487335 4.816526 2.198463 9 N 9.384205 12.887237 15.862265 9.585184 11.098539 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742032 2.980908 6.412132 2.421872 1.458550 13 C 5.065589 2.381258 4.152928 2.433468 2.951303 14 C 3.921293 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047352 4.337060 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282432 10.028671 4.436423 5.691597 19 C 6.573692 2.343141 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043814 3.891664 6.169460 4.229972 1.347023 22 C 1.723888 6.040262 10.205594 5.188592 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190165 5.228138 6.633411 25 C 7.157679 5.454479 6.714497 4.048695 2.101158 26 C 4.723067 8.749528 12.494545 6.593798 7.748138 27 C 4.999944 8.098455 11.140227 4.952868 6.723878 28 C 6.100916 10.027609 13.602964 7.517197 8.763893 29 C 6.319805 9.462964 12.364873 6.121727 7.869195 30 C 6.794745 10.355753 13.551150 7.320426 8.824513 31 C 8.222122 11.748181 14.813849 8.545972 10.059225 32 H 2.777827 2.337518 6.100901 3.316668 4.136329 33 H 3.336385 3.898430 7.469126 2.614737 2.077559 34 H 3.494539 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957091 6.961676 2.559200 5.236027 36 H 4.789103 3.900669 5.475133 3.133799 5.219712 37 H 3.803860 4.596725 7.096056 3.870723 5.975626 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968392 2.577447 2.617571 5.860239 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952688 3.520411 6.183571 4.903521 2.135513 43 H 2.455643 6.854537 11.166306 6.236315 6.769755 44 H 8.089637 6.457825 7.224916 4.645729 3.142791 45 H 4.451920 8.718798 12.727459 7.086824 7.985222 46 H 4.934441 7.488835 10.225080 4.035497 6.088604 47 H 6.797086 10.879862 14.592175 8.552182 9.659526 48 H 7.142884 9.942766 12.487396 6.276661 8.180001 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975155 2.262436 0.000000 9 N 7.636477 10.689624 12.667285 0.000000 10 C 3.249811 3.008337 4.536139 10.423477 0.000000 11 C 2.506966 4.489780 5.987189 10.085063 1.572228 12 C 3.594123 2.448692 3.626180 10.459685 1.555469 13 C 4.698940 3.474846 4.471564 11.875831 1.542525 14 C 3.052688 5.432882 7.086078 10.151973 2.572105 15 C 1.300024 4.923100 6.533937 8.898618 2.579059 16 C 5.544694 4.371018 4.767814 12.973238 2.584760 17 C 5.536490 3.757053 4.790444 12.280733 2.561117 18 C 1.385126 6.021786 7.786337 6.883040 4.476115 19 C 6.879824 5.300513 5.331865 14.276556 3.879301 20 C 6.874026 4.792004 5.348436 13.640022 3.858987 21 C 6.070815 2.209495 1.328079 12.276175 3.633225 22 C 2.321377 6.534354 8.006438 7.792663 4.860394 23 C 7.429763 5.449905 5.579778 14.555916 4.346145 24 C 2.464456 6.721116 8.614937 5.408936 5.583241 25 C 6.411353 1.326979 1.359067 11.711057 4.165222 26 C 3.758705 7.884813 9.662343 4.843260 6.870374 27 C 2.843819 6.537492 8.613874 4.844121 5.649981 28 C 4.896260 8.738823 10.580865 3.518766 7.971289 29 C 4.232070 7.540002 9.628874 3.519030 6.942455 30 C 5.092866 8.590611 10.571767 2.595952 8.009751 31 C 6.490319 9.718426 11.702532 1.164495 9.328619 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967030 2.749255 4.169527 9.485257 2.168114 34 H 4.085666 3.319475 3.931720 11.152594 2.198919 35 H 2.834875 5.341141 7.232006 9.379004 2.853477 36 H 4.090501 5.570124 7.054977 11.121997 2.787635 37 H 3.281480 6.433138 8.042092 10.193232 3.518983 38 H 3.805245 1.944295 4.082359 9.748352 1.947732 39 H 5.318960 3.593275 5.007718 11.589307 2.725903 40 H 7.606484 6.136588 5.891274 15.110660 4.740153 41 H 7.619199 5.362929 5.929015 14.056155 4.728903 42 H 6.426108 3.239005 2.155242 12.889672 4.038683 43 H 3.364639 7.402648 8.758742 7.761487 5.882704 44 H 7.113787 2.106051 2.154526 11.860978 5.001761 45 H 4.121756 8.287848 9.905837 5.643000 7.159192 46 H 2.464441 5.817229 7.979017 5.660436 4.876792 47 H 5.861646 9.677268 11.439077 3.502133 8.946658 48 H 4.859225 7.683742 9.834929 3.502681 7.269040 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305152 2.232443 19 C 4.455751 4.424706 2.458298 4.853791 5.853059 20 C 4.771049 4.823755 2.447797 4.713480 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475024 22 C 3.934209 4.642368 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601885 7.088241 5.365009 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197924 6.732929 8.383767 6.649160 4.749562 27 C 5.245095 5.861658 7.107511 5.410673 4.137964 28 C 7.392081 7.861366 9.489649 7.728640 5.999407 29 C 6.610349 7.126542 8.378414 6.688063 5.526366 30 C 7.576724 8.040702 9.494707 7.752538 6.331651 31 C 8.953670 9.362878 10.795444 9.062192 7.744723 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432541 5.424090 7.066326 42 H 5.137707 2.884434 3.975277 6.451728 5.662778 43 H 4.967902 5.528035 7.248563 5.805890 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385589 6.903077 8.649333 6.958137 4.881147 46 H 4.593940 5.274945 6.268566 4.647294 3.731636 47 H 8.330755 8.757179 10.470471 8.704763 6.895201 48 H 7.070956 7.560155 8.627224 7.013225 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349218 6.861370 4.598543 5.043229 22 C 6.704292 7.352477 1.374921 8.056576 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851921 1.474285 9.310772 9.222855 25 C 4.978084 4.408599 7.281944 5.662864 5.154000 26 C 9.169225 9.211012 2.517348 10.538368 10.579022 27 C 8.161743 7.638578 2.491415 9.467886 9.013012 28 C 10.367353 10.208170 3.789828 11.729589 11.589784 29 C 9.484263 8.808625 3.773571 10.773976 10.173608 30 C 10.516524 10.035366 4.287112 11.844534 11.413358 31 C 11.863859 11.254840 5.718553 13.177847 12.623715 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835016 4.175126 5.123617 35 H 4.565862 3.870087 4.130809 5.586939 5.018538 36 H 3.364179 3.039685 5.372625 4.150026 3.879146 37 H 4.544974 4.663375 4.312740 5.510038 5.607844 38 H 4.046092 2.921241 4.972920 5.106102 4.246199 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757398 4.831627 7.138664 4.449612 5.403053 43 H 7.626239 8.394174 2.219619 8.966838 9.645515 44 H 5.868388 4.968203 7.983513 6.453461 5.624224 45 H 9.290526 9.600105 2.749769 10.661782 10.942181 46 H 7.405718 6.685403 2.681141 8.666982 8.047799 47 H 11.295331 11.235307 4.663571 12.666270 12.615750 48 H 9.823649 8.890916 4.640233 11.059363 10.223391 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129815 8.900038 0.000000 24 C 7.838367 2.544364 9.852565 0.000000 25 C 2.099205 7.726602 5.714578 7.954451 0.000000 26 C 8.875945 3.033853 11.155519 1.407329 9.063027 27 C 8.001393 3.787500 9.818303 1.406721 7.761788 28 C 9.906652 4.420288 12.263364 2.432160 9.877575 29 C 9.128335 4.971502 11.055332 2.432748 8.693614 30 C 10.027852 5.233395 12.225443 2.812985 9.715181 31 C 11.249159 6.641118 13.498506 4.244442 10.784226 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880116 6.150094 4.678779 3.884432 34 H 2.655005 4.679444 5.113997 6.091716 4.152822 35 H 6.455660 4.891443 5.748319 4.940954 6.582763 36 H 6.208041 5.794530 4.341356 6.430628 6.653091 37 H 7.054627 4.629037 5.957215 5.383758 7.647087 38 H 3.702217 5.725635 5.152439 5.656192 3.169584 39 H 4.720125 7.344015 3.376327 7.484934 4.333932 40 H 5.113190 8.550849 2.165306 10.020336 6.412800 41 H 5.821034 9.491563 2.147126 9.899207 5.615811 42 H 1.080712 7.014861 5.213963 8.232227 3.158063 43 H 7.691061 1.079840 9.873245 2.951858 8.542319 44 H 3.144079 8.542261 6.316882 8.513570 1.081195 45 H 9.028764 2.735592 11.396879 2.167922 9.442955 46 H 7.408356 4.055292 8.919102 2.150477 7.064694 47 H 10.753133 5.077761 13.250770 3.414148 10.783612 48 H 9.452501 5.912826 11.209060 3.415005 8.791463 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753353 4.996718 6.856530 6.233042 7.070526 34 H 7.117457 6.553333 8.336158 7.858623 8.671313 35 H 6.285750 4.731292 7.230813 5.922842 7.081807 36 H 7.731111 6.403087 8.795966 7.649463 8.767245 37 H 6.553387 5.577536 7.656666 6.836370 7.786900 38 H 6.978556 5.313253 7.832446 6.386319 7.580596 39 H 8.873548 7.092505 9.763116 8.170071 9.456371 40 H 11.188956 10.286277 12.429131 11.619909 12.634277 41 H 11.280947 9.559432 12.219583 10.643049 11.935788 42 H 9.202414 8.555702 10.313727 9.739205 10.565349 43 H 2.923090 4.331296 4.262424 5.333453 5.311663 44 H 9.618993 8.171186 10.320187 8.979675 10.031960 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388705 3.254060 0.000000 34 H 10.032387 2.624855 1.777951 0.000000 35 H 8.326779 3.063759 4.292657 4.775905 0.000000 36 H 10.050961 2.499848 4.737042 4.549335 1.775347 37 H 9.100855 2.477794 4.869345 4.902252 1.773624 38 H 8.747138 4.050809 2.622791 3.475662 3.514579 39 H 10.606979 4.337895 4.556501 4.591381 3.577392 40 H 13.994429 4.506911 6.160132 4.655470 6.452714 41 H 13.083774 5.824426 6.625308 6.122561 5.582433 42 H 11.833106 4.954415 3.585636 2.555268 6.887908 43 H 6.648871 5.159641 4.729056 5.470217 5.943578 44 H 11.002468 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864605 5.938956 7.127555 6.753828 46 H 4.603559 5.596204 4.531737 6.060952 3.866232 47 H 2.682171 8.978484 7.733155 9.167184 8.252451 48 H 2.681943 8.070509 6.732424 8.385672 6.132703 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946762 6.149015 6.084080 4.957010 0.000000 41 H 4.553096 6.318533 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530893 5.380097 4.748426 43 H 6.824783 5.582171 6.726581 8.406963 9.393177 44 H 7.344267 8.397224 3.696191 4.729220 7.238662 45 H 8.043420 6.772431 7.496431 9.374155 11.223457 46 H 5.569922 4.956226 4.421294 6.082937 9.538044 47 H 9.782939 8.574609 8.855614 10.817096 13.327632 48 H 7.892298 7.242821 6.477945 8.146342 11.963433 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691181 0.000000 44 H 5.900958 4.174074 9.359438 0.000000 45 H 11.715386 9.233209 2.257571 10.081001 0.000000 46 H 8.547033 8.025205 4.805812 7.450805 4.302911 47 H 13.267589 11.113071 4.708482 11.232107 2.452895 48 H 10.589189 10.151865 6.355263 8.959703 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276875718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 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 0.000000711 -0.000003330 -0.000002334 2 9 0.000000434 -0.000002857 -0.000000834 3 9 -0.000000130 0.000000815 -0.000000219 4 8 -0.000000251 0.000001574 0.000000644 5 7 -0.000000307 -0.000001252 0.000003324 6 7 0.000000292 -0.000000084 -0.000001512 7 7 -0.000000453 0.000000211 0.000004154 8 7 -0.000000475 -0.000001513 0.000005792 9 7 -0.000000522 0.000003433 0.000000045 10 6 -0.000000083 -0.000000044 0.000000089 11 6 0.000000219 -0.000000512 -0.000001867 12 6 0.000000015 -0.000001535 0.000001419 13 6 -0.000000094 0.000000137 0.000000033 14 6 0.000000198 0.000001094 -0.000003130 15 6 0.000000320 -0.000001095 -0.000001775 16 6 0.000000260 -0.000001200 -0.000000489 17 6 -0.000000181 0.000001819 0.000000478 18 6 0.000000285 -0.000001065 -0.000001605 19 6 0.000000255 -0.000001055 -0.000000448 20 6 -0.000000282 0.000002080 0.000000251 21 6 -0.000000062 -0.000002419 0.000004196 22 6 0.000000597 -0.000002762 -0.000002152 23 6 -0.000000075 0.000000602 -0.000000092 24 6 0.000000175 -0.000000094 -0.000001279 25 6 -0.000000660 0.000000135 0.000005559 26 6 0.000000198 -0.000000952 -0.000001522 27 6 -0.000000177 0.000001676 -0.000000674 28 6 0.000000104 -0.000000109 -0.000000968 29 6 -0.000000468 0.000002626 -0.000000520 30 6 -0.000000241 0.000001721 -0.000000568 31 6 0.000000068 0.000002834 -0.000000448 32 1 0.000000467 -0.000001615 -0.000002295 33 1 0.000000041 -0.000001643 0.000001549 34 1 0.000000259 -0.000002867 0.000000990 35 1 0.000000024 0.000002236 -0.000002698 36 1 0.000000173 0.000001518 -0.000003183 37 1 0.000000410 0.000000719 -0.000004467 38 1 -0.000000413 0.000001605 0.000001928 39 1 -0.000000459 0.000002933 0.000000691 40 1 0.000000357 -0.000002180 -0.000000853 41 1 -0.000000497 0.000003350 0.000000571 42 1 0.000000031 -0.000003573 0.000003784 43 1 0.000000712 -0.000003795 -0.000002330 44 1 -0.000000874 0.000001060 0.000006654 45 1 0.000000511 -0.000002320 -0.000001948 46 1 -0.000000214 0.000002371 -0.000000588 47 1 0.000000277 -0.000000700 -0.000001339 48 1 -0.000000477 0.000004023 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000001814 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 0.000000038 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 Trust test= 0.00D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00240 0.00292 0.00324 0.00524 Eigenvalues --- 0.00703 0.00964 0.01405 0.01437 0.01478 Eigenvalues --- 0.01747 0.01760 0.01939 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02132 Eigenvalues --- 0.02138 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02406 Eigenvalues --- 0.02446 0.02636 0.02931 0.03760 0.04502 Eigenvalues --- 0.04807 0.04924 0.05332 0.05504 0.05601 Eigenvalues --- 0.05623 0.05828 0.05903 0.06545 0.07152 Eigenvalues --- 0.07938 0.08313 0.08390 0.09406 0.12590 Eigenvalues --- 0.14019 0.14904 0.15587 0.15987 0.16001 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16028 Eigenvalues --- 0.16046 0.16075 0.16121 0.16390 0.17139 Eigenvalues --- 0.17804 0.18885 0.19451 0.20115 0.21980 Eigenvalues --- 0.22438 0.22745 0.23018 0.23975 0.23990 Eigenvalues --- 0.24214 0.24362 0.24868 0.24959 0.25001 Eigenvalues --- 0.25097 0.25601 0.25782 0.26183 0.26406 Eigenvalues --- 0.27816 0.28300 0.28828 0.29069 0.30525 Eigenvalues --- 0.31239 0.31859 0.33042 0.34335 0.34436 Eigenvalues --- 0.34544 0.34669 0.34720 0.34847 0.35128 Eigenvalues --- 0.35335 0.35435 0.35463 0.35538 0.35628 Eigenvalues --- 0.35670 0.35699 0.35765 0.35952 0.36152 Eigenvalues --- 0.36249 0.40740 0.41233 0.41315 0.41480 Eigenvalues --- 0.42085 0.42650 0.43992 0.44188 0.45285 Eigenvalues --- 0.45713 0.46256 0.46357 0.46892 0.47121 Eigenvalues --- 0.47187 0.48194 0.48707 0.49630 0.50740 Eigenvalues --- 0.51266 0.52998 0.53684 0.55162 0.59525 Eigenvalues --- 0.62125 0.63508 1.25617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.36882231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.25685647D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 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1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -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 0.000365 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.109617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779723 2.571931 2 9 0 -3.577713 -1.139358 1.743052 3 9 0 -7.049493 -1.127908 -1.420571 4 8 0 -0.882474 0.274252 -1.279846 5 7 0 -2.122204 2.064600 0.712237 6 7 0 1.551519 -1.020705 0.240353 7 7 0 -1.799303 2.770920 -0.407654 8 7 0 -3.447538 3.818519 0.734483 9 7 0 8.667944 0.997597 -1.656681 10 6 0 -1.573667 -0.217523 -0.146143 11 6 0 -0.893197 -1.575568 0.259538 12 6 0 -1.443140 0.809680 1.014589 13 6 0 -3.058500 -0.466909 -0.481498 14 6 0 -0.817702 -2.546645 -0.933185 15 6 0 0.479843 -1.401601 0.870028 16 6 0 -3.987538 -0.910936 0.464913 17 6 0 -3.547696 -0.259356 -1.777333 18 6 0 2.666006 -0.992330 1.062357 19 6 0 -5.327029 -1.140652 0.184141 20 6 0 -4.884638 -0.475773 -2.111484 21 6 0 -3.105103 2.705779 1.373500 22 6 0 2.426253 -1.373256 2.361519 23 6 0 -5.752015 -0.913018 -1.119117 24 6 0 3.961065 -0.571655 0.497230 25 6 0 -2.625351 3.807701 -0.347625 26 6 0 5.140658 -0.577399 1.264759 27 6 0 4.032740 -0.150655 -0.843100 28 6 0 6.350627 -0.175458 0.717283 29 6 0 5.237973 0.253256 -1.402056 30 6 0 6.408464 0.244206 -0.624150 31 6 0 7.654372 0.659512 -1.193626 32 1 0 -1.532751 -2.017317 1.027997 33 1 0 -0.384687 1.023932 1.175155 34 1 0 -1.874322 0.421586 1.936257 35 1 0 -0.168711 -2.145037 -1.712387 36 1 0 -1.810739 -2.717955 -1.355502 37 1 0 -0.414579 -3.508327 -0.604807 38 1 0 -1.072682 1.231616 -1.347255 39 1 0 -2.850941 0.073990 -2.536570 40 1 0 -6.007271 -1.483044 0.954157 41 1 0 -5.250565 -0.311597 -3.118364 42 1 0 -3.526922 2.336737 2.297521 43 1 0 3.115760 -1.435835 3.190203 44 1 0 -2.626833 4.576621 -1.107718 45 1 0 5.120081 -0.901123 2.299454 46 1 0 3.128094 -0.143926 -1.438684 47 1 0 7.252014 -0.185455 1.319973 48 1 0 5.279253 0.576354 -2.436490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154494 3.666938 6.246532 2.951384 0.000000 6 N 2.575302 5.346139 8.760570 3.148372 4.820583 7 N 6.013153 4.804014 6.617504 2.799044 1.362831 8 N 7.242621 5.061097 6.487333 4.816524 2.198463 9 N 9.384204 12.887237 15.862262 9.585182 11.098539 10 C 3.910778 2.904313 5.695405 1.415936 2.499159 11 C 2.852354 3.098019 6.397120 2.406585 3.868619 12 C 3.742035 2.980907 6.412133 2.421872 1.458550 13 C 5.065591 2.381258 4.152928 2.433469 2.951303 14 C 3.921293 4.093942 6.409803 2.842856 5.066825 15 C 1.766446 4.158690 7.874811 3.047351 4.337061 16 C 5.270072 1.361533 3.602458 3.753702 3.520575 17 C 6.310338 3.628831 3.625500 2.763266 3.691986 18 C 2.552554 6.282435 10.028670 4.436423 5.691604 19 C 6.573694 2.343141 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696587 21 C 6.043819 3.891659 6.169458 4.229971 1.347023 22 C 1.723889 6.040266 10.205595 5.188593 5.935271 23 C 7.539000 3.601504 1.349260 5.014765 5.039403 24 C 3.997941 7.662084 11.190164 5.228138 6.633418 25 C 7.157682 5.454477 6.714498 4.048694 2.101158 26 C 4.723067 8.749546 12.494553 6.593819 7.748200 27 C 4.999943 8.098439 11.140215 4.952840 6.723820 28 C 6.100915 10.027624 13.602971 7.517215 8.763946 29 C 6.319803 9.462949 12.364862 6.121704 7.869143 30 C 6.794744 10.355753 13.551148 7.320425 8.824515 31 C 8.222122 11.748181 14.813846 8.545970 10.059226 32 H 2.777828 2.337517 6.100900 3.316668 4.136328 33 H 3.336388 3.898429 7.469127 2.614736 2.077559 34 H 3.494543 2.318494 6.360159 3.368797 2.063774 35 H 4.399911 4.957090 6.961671 2.559201 5.236027 36 H 4.789102 3.900667 5.475128 3.133800 5.219712 37 H 3.803858 4.596724 7.096052 3.870724 5.975625 38 H 5.272803 4.631058 6.426119 0.978401 2.457003 39 H 6.527061 4.507280 4.507533 2.343997 3.879218 40 H 6.968394 2.577446 2.617571 5.860240 5.266693 41 H 8.409082 5.207397 2.604806 4.775310 5.486935 42 H 5.952694 3.520404 6.183565 4.903519 2.135513 43 H 2.455644 6.854540 11.166308 6.236314 6.769759 44 H 8.089639 6.457823 7.224920 4.645729 3.142791 45 H 4.451919 8.718828 12.727473 7.086859 7.985328 46 H 4.934439 7.488803 10.225059 4.035438 6.088487 47 H 6.797086 10.879886 14.592187 8.552210 9.659610 48 H 7.142883 9.942741 12.487378 6.276621 8.179910 6 7 8 9 10 6 N 0.000000 7 N 5.101406 0.000000 8 N 6.975158 2.262436 0.000000 9 N 7.636477 10.689621 12.667287 0.000000 10 C 3.249811 3.008337 4.536136 10.423476 0.000000 11 C 2.506966 4.489781 5.987187 10.085063 1.572228 12 C 3.594125 2.448691 3.626180 10.459686 1.555469 13 C 4.698940 3.474847 4.471560 11.875829 1.542525 14 C 3.052686 5.432883 7.086075 10.151974 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579060 16 C 5.544694 4.371019 4.767810 12.973237 2.584759 17 C 5.536489 3.757057 4.790441 12.280731 2.561117 18 C 1.385126 6.021791 7.786346 6.883040 4.476117 19 C 6.879823 5.300516 5.331861 14.276554 3.879301 20 C 6.874024 4.792008 5.348432 13.640019 3.858987 21 C 6.070819 2.209495 1.328079 12.276177 3.633223 22 C 2.321378 6.534358 8.006447 7.792662 4.860396 23 C 7.429762 5.449909 5.579775 14.555914 4.346145 24 C 2.464456 6.721121 8.614947 5.408936 5.583243 25 C 6.411355 1.326980 1.359067 11.711056 4.165221 26 C 3.758702 7.884876 9.662422 4.843260 6.870394 27 C 2.843821 6.537426 8.613807 4.844121 5.649958 28 C 4.896258 8.738878 10.580935 3.518767 7.971306 29 C 4.232072 7.539942 9.628811 3.519030 6.942435 30 C 5.092866 8.590611 10.571773 2.595952 8.009751 31 C 6.490319 9.718425 11.702536 1.164495 9.328619 32 H 3.335617 5.005933 6.148947 10.970478 2.149311 33 H 2.967034 2.749253 4.169529 9.485258 2.168114 34 H 4.085668 3.319475 3.931720 11.152595 2.198919 35 H 2.834874 5.341141 7.232004 9.379005 2.853477 36 H 4.090500 5.570126 7.054973 11.121998 2.787636 37 H 3.281478 6.433138 8.042090 10.193233 3.518983 38 H 3.805244 1.944296 4.082357 9.748349 1.947733 39 H 5.318958 3.593279 5.007715 11.589304 2.725903 40 H 7.606483 6.136590 5.891271 15.110658 4.740153 41 H 7.619197 5.362934 5.929013 14.056151 4.728903 42 H 6.426113 3.239005 2.155242 12.889677 4.038681 43 H 3.364639 7.402649 8.758749 7.761484 5.882705 44 H 7.113788 2.106051 2.154526 11.860976 5.001760 45 H 4.121751 8.287956 9.905970 5.643002 7.159227 46 H 2.464446 5.817095 7.978882 5.660436 4.876744 47 H 5.861644 9.677355 11.439188 3.502133 8.946686 48 H 4.859227 7.683636 9.834815 3.502681 7.269006 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512467 17 C 3.595500 3.656067 1.400565 3.660210 4.953212 18 C 3.694943 4.487160 5.952270 4.305148 2.232443 19 C 4.455749 4.424707 2.458298 4.853788 5.853059 20 C 4.771047 4.823756 2.447797 4.713476 6.206788 21 C 4.946046 2.546788 3.675478 6.175837 5.475025 22 C 3.934209 4.642374 6.243935 4.770237 2.452317 23 C 5.093895 5.107523 2.803675 5.201033 6.559837 24 C 4.962680 5.601891 7.088242 5.365006 3.598152 25 C 5.687582 3.498768 4.298585 6.632359 6.185608 26 C 6.197920 6.732976 8.383783 6.649131 4.749560 27 C 5.245097 5.861614 7.107493 5.410700 4.137965 28 C 7.392079 7.861406 9.489662 7.728617 5.999405 29 C 6.610351 7.126504 8.378397 6.688086 5.526366 30 C 7.576723 8.040704 9.494706 7.752537 6.331650 31 C 8.953670 9.362879 10.795443 9.062192 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593015 34 H 2.786148 1.089039 2.835002 4.261518 3.162744 35 H 2.176617 4.217928 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752816 3.809426 3.776309 39 H 3.791045 3.890228 2.135176 3.684105 4.987624 40 H 5.161861 5.107987 3.433495 5.623605 6.488171 41 H 5.656368 5.730187 3.432541 5.424086 7.066325 42 H 5.137705 2.884435 3.975272 6.451724 5.662780 43 H 4.967903 5.528038 7.248565 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385581 6.903159 8.649360 6.958087 4.881142 46 H 4.593945 5.274855 6.268530 4.647353 3.731639 47 H 8.330751 8.757241 10.470493 8.704727 6.895199 48 H 7.070960 7.560090 8.627197 7.013267 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832081 4.349215 6.861379 4.598539 5.043226 22 C 6.704294 7.352478 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222854 25 C 4.978082 4.408599 7.281951 5.662864 5.154001 26 C 9.169240 9.211024 2.517348 10.538380 10.579031 27 C 8.161727 7.638561 2.491415 9.467872 9.012997 28 C 10.367366 10.208180 3.789828 11.729599 11.589792 29 C 9.484249 8.808609 3.773571 10.773963 10.173595 30 C 10.516523 10.035364 4.287111 11.844533 11.413355 31 C 11.863858 11.254837 5.718553 13.177846 12.623712 32 H 2.750840 3.875604 4.322191 3.984618 4.844362 33 H 4.150746 4.513164 3.658519 5.485825 5.770673 34 H 2.899335 4.129723 4.835022 4.175126 5.123618 35 H 4.565860 3.870083 4.130805 5.586935 5.018534 36 H 3.364177 3.039683 5.372622 4.150022 3.879142 37 H 4.544973 4.663373 4.312734 5.510035 5.607841 38 H 4.046093 2.921243 4.972922 5.106104 4.246202 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757391 4.831621 7.138674 4.449605 5.403047 43 H 7.626242 8.394174 2.219619 8.966840 9.645515 44 H 5.868387 4.968204 7.983519 6.453462 5.624226 45 H 9.290552 9.600126 2.749767 10.661803 10.942198 46 H 7.405687 6.685370 2.681141 8.666956 8.047773 47 H 11.295352 11.235324 4.663571 12.666288 12.615764 48 H 9.823624 8.890890 4.640233 11.059342 10.223369 21 22 23 24 25 21 C 0.000000 22 C 6.943386 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838377 2.544364 9.852564 0.000000 25 C 2.099206 7.726609 5.714579 7.954459 0.000000 26 C 8.876016 3.033853 11.155529 1.407329 9.063100 27 C 8.001334 3.787498 9.818289 1.406721 7.761718 28 C 9.906714 4.420288 12.263372 2.432160 9.877640 29 C 9.128281 4.971500 11.055319 2.432748 8.693548 30 C 10.027857 5.233394 12.225441 2.812985 9.715183 31 C 11.249163 6.641117 13.498504 4.244442 10.784226 32 H 4.989920 4.226914 4.861251 5.705582 6.084156 33 H 3.204468 3.880122 6.150095 4.678786 3.884432 34 H 2.655006 4.679450 5.113998 6.091722 4.152823 35 H 6.455657 4.891440 5.748314 4.940950 6.582762 36 H 6.208038 5.794528 4.341351 6.430625 6.653090 37 H 7.054625 4.629032 5.957211 5.383752 7.647086 38 H 3.702216 5.725636 5.152442 5.656193 3.169583 39 H 4.720123 7.344016 3.376327 7.484933 4.333932 40 H 5.113186 8.550851 2.165306 10.020336 6.412800 41 H 5.821031 9.491563 2.147126 9.899205 5.615813 42 H 1.080712 7.014872 5.213957 8.232238 3.158063 43 H 7.691068 1.079840 9.873247 2.951856 8.542322 44 H 3.144080 8.542266 6.316884 8.513577 1.081195 45 H 9.028887 2.735594 11.396896 2.167921 9.443081 46 H 7.408235 4.055289 8.919078 2.150478 7.064552 47 H 10.753232 5.077762 13.250784 3.414148 10.783716 48 H 9.452403 5.912823 11.209040 3.415005 8.791345 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431747 0.000000 30 C 2.418748 2.418247 1.406736 1.405442 0.000000 31 C 3.727247 3.727662 2.459370 2.459161 1.431457 32 H 6.831091 6.161179 8.101644 7.543432 8.420628 33 H 5.753409 4.996666 6.856576 6.232998 7.070528 34 H 7.117502 6.553295 8.336195 7.858589 8.671315 35 H 6.285721 4.731323 7.230789 5.922867 7.081806 36 H 7.731085 6.403111 8.795944 7.649485 8.767244 37 H 6.553340 5.577579 7.656628 6.836407 7.786898 38 H 6.978592 5.313208 7.832477 6.386279 7.580594 39 H 8.873560 7.092487 9.763126 8.170055 9.456368 40 H 11.188967 10.286264 12.429141 11.619897 12.634276 41 H 11.280954 9.559418 12.219590 10.643035 11.935785 42 H 9.202485 8.555648 10.313790 9.739156 10.565356 43 H 2.923091 4.331291 4.262424 5.333448 5.311660 44 H 9.619068 8.171112 10.320255 8.979604 10.031961 45 H 1.084350 3.408982 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148138 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414579 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388707 3.254060 0.000000 34 H 10.032388 2.624854 1.777951 0.000000 35 H 8.326779 3.063759 4.292658 4.775904 0.000000 36 H 10.050961 2.499848 4.737043 4.549334 1.775347 37 H 9.100855 2.477795 4.869346 4.902252 1.773624 38 H 8.747136 4.050809 2.622789 3.475662 3.514580 39 H 10.606976 4.337894 4.556501 4.591382 3.577390 40 H 13.994429 4.506909 6.160132 4.655471 6.452710 41 H 13.083771 5.824425 6.625309 6.122562 5.582428 42 H 11.833112 4.954412 3.585639 2.555269 6.887905 43 H 6.648868 5.159642 4.729059 5.470221 5.943577 44 H 11.002468 7.017002 4.781248 5.205418 7.182526 45 H 4.589098 6.864595 5.939053 7.127633 6.753778 46 H 4.603560 5.596211 4.531630 6.060874 3.866301 47 H 2.682171 8.978478 7.733226 9.167242 8.252414 48 H 2.681943 8.070514 6.732349 8.385614 6.132750 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204981 4.743476 2.432442 0.000000 40 H 4.946758 6.149012 6.084082 4.957010 0.000000 41 H 4.553092 6.318529 4.793020 2.499071 4.304686 42 H 6.468367 7.230142 4.530892 5.380093 4.748419 43 H 6.824783 5.582169 6.726579 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729220 7.238663 45 H 8.043373 6.772349 7.496491 9.374176 11.223477 46 H 5.569974 4.956316 4.421198 6.082902 9.538020 47 H 9.782905 8.574550 8.855663 10.817113 13.327649 48 H 7.892338 7.242886 6.477876 8.146315 11.963413 41 42 43 44 45 41 H 0.000000 42 H 6.270281 0.000000 43 H 10.538374 7.691190 0.000000 44 H 5.900961 4.174074 9.359441 0.000000 45 H 11.715400 9.233331 2.257578 10.081130 0.000000 46 H 8.547008 8.025095 4.805807 7.450656 4.302910 47 H 13.267601 11.113169 4.708483 11.232216 2.452897 48 H 10.589168 10.151775 6.355257 8.959574 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478288 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620736 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278113968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3135 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1481 489. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000596 -0.000003320 -0.000002482 2 9 0.000000469 -0.000002890 -0.000000663 3 9 0.000000078 0.000000854 -0.000000145 4 8 -0.000000268 0.000001495 0.000000642 5 7 0.000000054 -0.000001289 0.000002915 6 7 -0.000000037 -0.000000203 -0.000001394 7 7 -0.000000513 0.000000331 0.000003923 8 7 -0.000000440 -0.000001515 0.000005745 9 7 -0.000000406 0.000003475 -0.000000003 10 6 0.000000170 -0.000000059 0.000000106 11 6 0.000000365 -0.000000476 -0.000001729 12 6 0.000000127 -0.000001670 0.000001486 13 6 0.000000180 0.000000264 -0.000000118 14 6 0.000000251 0.000001095 -0.000003138 15 6 0.000000399 -0.000001112 -0.000001867 16 6 0.000000008 -0.000001316 -0.000000217 17 6 -0.000000487 0.000001831 0.000000112 18 6 0.000000319 -0.000000948 -0.000001787 19 6 0.000000053 -0.000001053 -0.000000607 20 6 -0.000000341 0.000002019 0.000000457 21 6 -0.000000501 -0.000001969 0.000004338 22 6 0.000000573 -0.000002870 -0.000001999 23 6 -0.000000053 0.000000660 -0.000000299 24 6 0.000000160 -0.000000083 -0.000001307 25 6 -0.000000579 -0.000000176 0.000005898 26 6 0.000000388 -0.000000904 -0.000001484 27 6 -0.000000058 0.000001734 -0.000000878 28 6 0.000000150 0.000000053 -0.000001341 29 6 -0.000000070 0.000002589 -0.000000281 30 6 -0.000000140 0.000001787 -0.000000685 31 6 -0.000000619 0.000002600 -0.000000136 32 1 0.000000453 -0.000001603 -0.000002309 33 1 0.000000021 -0.000001631 0.000001555 34 1 0.000000209 -0.000002881 0.000001028 35 1 0.000000008 0.000002226 -0.000002691 36 1 0.000000147 0.000001509 -0.000003194 37 1 0.000000392 0.000000743 -0.000004478 38 1 -0.000000465 0.000001644 0.000001972 39 1 -0.000000414 0.000002943 0.000000723 40 1 0.000000381 -0.000002176 -0.000000833 41 1 -0.000000457 0.000003349 0.000000633 42 1 -0.000000005 -0.000003653 0.000003911 43 1 0.000000753 -0.000003822 -0.000002227 44 1 -0.000000867 0.000001073 0.000006626 45 1 0.000000562 -0.000002282 -0.000001905 46 1 -0.000000238 0.000002336 -0.000000574 47 1 0.000000210 -0.000000688 -0.000001323 48 1 -0.000000519 0.000003980 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000074 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 3.64D-12 DEPred=-1.11D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00239 0.00295 0.00331 0.00529 Eigenvalues --- 0.00703 0.00964 0.01409 0.01427 0.01473 Eigenvalues --- 0.01748 0.01764 0.01935 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02132 Eigenvalues --- 0.02138 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02407 Eigenvalues --- 0.02446 0.02655 0.02929 0.03759 0.04550 Eigenvalues --- 0.04806 0.04912 0.05344 0.05506 0.05621 Eigenvalues --- 0.05630 0.05825 0.05904 0.06549 0.07163 Eigenvalues --- 0.07952 0.08319 0.08387 0.09408 0.12629 Eigenvalues --- 0.13929 0.14958 0.15590 0.15987 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16011 0.16029 Eigenvalues --- 0.16045 0.16083 0.16119 0.16413 0.17088 Eigenvalues --- 0.17801 0.18913 0.19575 0.20150 0.21978 Eigenvalues --- 0.22440 0.22747 0.23075 0.24004 0.24017 Eigenvalues --- 0.24198 0.24360 0.24871 0.24981 0.25026 Eigenvalues --- 0.25097 0.25607 0.25783 0.26200 0.26409 Eigenvalues --- 0.27917 0.28297 0.28891 0.29092 0.30661 Eigenvalues --- 0.31196 0.31853 0.33010 0.34355 0.34436 Eigenvalues --- 0.34544 0.34670 0.34728 0.34856 0.35148 Eigenvalues --- 0.35364 0.35434 0.35464 0.35539 0.35625 Eigenvalues --- 0.35668 0.35690 0.35777 0.35982 0.36146 Eigenvalues --- 0.36234 0.40768 0.41162 0.41449 0.41548 Eigenvalues --- 0.42099 0.42660 0.43956 0.44465 0.45259 Eigenvalues --- 0.45690 0.46266 0.46395 0.46964 0.47124 Eigenvalues --- 0.47208 0.48187 0.48779 0.49516 0.50746 Eigenvalues --- 0.51290 0.53062 0.53728 0.55169 0.59596 Eigenvalues --- 0.62236 0.63575 1.25699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.26603588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27818 0.72182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54550 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 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-3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.056151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779733 2.571921 2 9 0 -3.577714 -1.139372 1.743045 3 9 0 -7.049494 -1.127897 -1.420578 4 8 0 -0.882475 0.274262 -1.279842 5 7 0 -2.122206 2.064595 0.712253 6 7 0 1.551520 -1.020707 0.240347 7 7 0 -1.799306 2.770923 -0.407634 8 7 0 -3.447538 3.818516 0.734513 9 7 0 8.667948 0.997584 -1.656685 10 6 0 -1.573668 -0.217522 -0.146143 11 6 0 -0.893197 -1.575569 0.259529 12 6 0 -1.443141 0.809674 1.014597 13 6 0 -3.058500 -0.466905 -0.481499 14 6 0 -0.817702 -2.546638 -0.933201 15 6 0 0.479843 -1.401605 0.870019 16 6 0 -3.987538 -0.910940 0.464908 17 6 0 -3.547696 -0.259342 -1.777334 18 6 0 2.666005 -0.992332 1.062352 19 6 0 -5.327029 -1.140653 0.184134 20 6 0 -4.884638 -0.475757 -2.111486 21 6 0 -3.105103 2.705771 1.373522 22 6 0 2.426252 -1.373264 2.361512 23 6 0 -5.752015 -0.913009 -1.119122 24 6 0 3.961065 -0.571655 0.497226 25 6 0 -2.625354 3.807704 -0.347596 26 6 0 5.140643 -0.577324 1.264779 27 6 0 4.032756 -0.150730 -0.843126 28 6 0 6.350614 -0.175387 0.717302 29 6 0 5.237991 0.253177 -1.402083 30 6 0 6.408467 0.244199 -0.624154 31 6 0 7.654376 0.659502 -1.193630 32 1 0 -1.532750 -2.017323 1.027985 33 1 0 -0.384688 1.023925 1.175165 34 1 0 -1.874324 0.421573 1.936262 35 1 0 -0.168712 -2.145025 -1.712400 36 1 0 -1.810739 -2.717946 -1.355518 37 1 0 -0.414578 -3.508322 -0.604829 38 1 0 -1.072684 1.231626 -1.347245 39 1 0 -2.850941 0.074010 -2.536567 40 1 0 -6.007272 -1.483052 0.954147 41 1 0 -5.250565 -0.311572 -3.118365 42 1 0 -3.526921 2.336722 2.297541 43 1 0 3.115759 -1.435851 3.190196 44 1 0 -2.626836 4.576629 -1.107684 45 1 0 5.120055 -0.900981 2.299495 46 1 0 3.128121 -0.144058 -1.438728 47 1 0 7.251989 -0.185325 1.320011 48 1 0 5.279283 0.576215 -2.436535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154490 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820585 7 N 6.013149 4.804015 6.617501 2.799044 1.362831 8 N 7.242616 5.061100 6.487334 4.816525 2.198463 9 N 9.384205 12.887241 15.862264 9.585186 11.098550 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397121 2.406585 3.868620 12 C 3.742031 2.980908 6.412132 2.421872 1.458550 13 C 5.065589 2.381258 4.152928 2.433468 2.951302 14 C 3.921294 4.093941 6.409804 2.842856 5.066825 15 C 1.766445 4.158691 7.874812 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282435 10.028671 4.436422 5.691603 19 C 6.573694 2.343141 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043813 3.891662 6.169459 4.229972 1.347023 22 C 1.723888 6.040266 10.205595 5.188591 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228138 6.633418 25 C 7.157677 5.454478 6.714497 4.048695 2.101158 26 C 4.723067 8.749536 12.494548 6.593804 7.748161 27 C 4.999943 8.098453 11.140223 4.952861 6.723870 28 C 6.100916 10.027617 13.602966 7.517203 8.763916 29 C 6.319804 9.462963 12.364869 6.121722 7.869189 30 C 6.794745 10.355757 13.551149 7.320427 8.824522 31 C 8.222122 11.748185 14.813848 8.545973 10.059236 32 H 2.777828 2.337517 6.100902 3.316668 4.136328 33 H 3.336383 3.898430 7.469127 2.614736 2.077559 34 H 3.494539 2.318495 6.360158 3.368797 2.063774 35 H 4.399913 4.957089 6.961672 2.559201 5.236027 36 H 4.789104 3.900665 5.475129 3.133801 5.219712 37 H 3.803862 4.596723 7.096053 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343997 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952689 3.520409 6.183568 4.903520 2.135513 43 H 2.455643 6.854540 11.166308 6.236313 6.769756 44 H 8.089635 6.457824 7.224917 4.645729 3.142791 45 H 4.451920 8.718809 12.727464 7.086833 7.985256 46 H 4.934440 7.488828 10.225073 4.035482 6.088579 47 H 6.797086 10.879873 14.592179 8.552190 9.659557 48 H 7.142883 9.942762 12.487389 6.276652 8.179986 6 7 8 9 10 6 N 0.000000 7 N 5.101409 0.000000 8 N 6.975160 2.262437 0.000000 9 N 7.636477 10.689634 12.667301 0.000000 10 C 3.249812 3.008337 4.536138 10.423479 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594127 2.448692 3.626180 10.459694 1.555469 13 C 4.698941 3.474846 4.471562 11.875832 1.542525 14 C 3.052686 5.432883 7.086077 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767812 12.973240 2.584759 17 C 5.536489 3.757054 4.790442 12.280733 2.561117 18 C 1.385126 6.021790 7.786344 6.883040 4.476117 19 C 6.879825 5.300514 5.331863 14.276557 3.879301 20 C 6.874025 4.792005 5.348433 13.640021 3.858987 21 C 6.070820 2.209495 1.328079 12.276189 3.633224 22 C 2.321377 6.534355 8.006442 7.792663 4.860394 23 C 7.429763 5.449906 5.579776 14.555916 4.346145 24 C 2.464456 6.721122 8.614947 5.408937 5.583243 25 C 6.411357 1.326979 1.359067 11.711070 4.165222 26 C 3.758704 7.884835 9.662373 4.843260 6.870381 27 C 2.843819 6.537481 8.613864 4.844121 5.649977 28 C 4.896259 8.738845 10.580895 3.518766 7.971296 29 C 4.232071 7.539995 9.628868 3.519030 6.942452 30 C 5.092866 8.590620 10.571781 2.595952 8.009754 31 C 6.490319 9.718436 11.702547 1.164495 9.328622 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967036 2.749254 4.169528 9.485267 2.168114 34 H 4.085670 3.319475 3.931720 11.152603 2.198919 35 H 2.834874 5.341142 7.232006 9.379001 2.853477 36 H 4.090500 5.570125 7.054975 11.121994 2.787635 37 H 3.281477 6.433138 8.042091 10.193227 3.518983 38 H 3.805246 1.944295 4.082358 9.748356 1.947732 39 H 5.318959 3.593276 5.007716 11.589305 2.725903 40 H 7.606484 6.136589 5.891273 15.110661 4.740153 41 H 7.619198 5.362930 5.929013 14.056152 4.728903 42 H 6.426114 3.239005 2.155242 12.889687 4.038682 43 H 3.364639 7.402648 8.758745 7.761487 5.882704 44 H 7.113790 2.106051 2.154526 11.860991 5.001761 45 H 4.121755 8.287882 9.905880 5.643001 7.159203 46 H 2.464442 5.817199 7.978989 5.660436 4.876781 47 H 5.861646 9.677299 11.439119 3.502133 8.946668 48 H 4.859225 7.683723 9.834910 3.502681 7.269033 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595501 3.656066 1.400565 3.660211 4.953213 18 C 3.694944 4.487159 5.952270 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853788 5.853060 20 C 4.771048 4.823756 2.447797 4.713477 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642370 6.243934 4.770239 2.452317 23 C 5.093896 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601892 7.088242 5.365007 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185608 26 C 6.197923 6.732947 8.383772 6.649150 4.749561 27 C 5.245095 5.861652 7.107507 5.410678 4.137964 28 C 7.392081 7.861383 9.489654 7.728631 5.999407 29 C 6.610350 7.126539 8.378410 6.688066 5.526366 30 C 7.576723 8.040710 9.494708 7.752535 6.331651 31 C 8.953670 9.362886 10.795445 9.062189 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161862 5.107987 3.433495 5.623605 6.488172 41 H 5.656369 5.730186 3.432540 5.424088 7.066326 42 H 5.137706 2.884434 3.975275 6.451726 5.662780 43 H 4.967902 5.528036 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385587 6.903104 8.649342 6.958122 4.881146 46 H 4.593941 5.274926 6.268557 4.647308 3.731637 47 H 8.330753 8.757203 10.470479 8.704751 6.895201 48 H 7.070957 7.560145 8.627218 7.013234 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349216 6.861377 4.598541 5.043227 22 C 6.704294 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222854 25 C 4.978083 4.408598 7.281949 5.662864 5.154000 26 C 9.169231 9.211016 2.517348 10.538373 10.579024 27 C 8.161740 7.638573 2.491415 9.467882 9.013007 28 C 10.367359 10.208173 3.789828 11.729593 11.589786 29 C 9.484261 8.808620 3.773571 10.773973 10.173603 30 C 10.516526 10.035365 4.287112 11.844535 11.413356 31 C 11.863861 11.254839 5.718553 13.177848 12.623713 32 H 2.750841 3.875606 4.322191 3.984619 4.844364 33 H 4.150746 4.513163 3.658517 5.485825 5.770673 34 H 2.899336 4.129723 4.835022 4.175126 5.123617 35 H 4.565860 3.870084 4.130807 5.586935 5.018534 36 H 3.364176 3.039684 5.372623 4.150021 3.879143 37 H 4.544972 4.663374 4.312736 5.510035 5.607842 38 H 4.046092 2.921241 4.972921 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757395 4.831624 7.138672 4.449609 5.403050 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868387 4.968203 7.983517 6.453461 5.624224 45 H 9.290536 9.600111 2.749768 10.661790 10.942186 46 H 7.405710 6.685393 2.681141 8.666975 8.047791 47 H 11.295339 11.235312 4.663571 12.666277 12.615754 48 H 9.823643 8.890909 4.640233 11.059358 10.223384 21 22 23 24 25 21 C 0.000000 22 C 6.943381 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838377 2.544364 9.852565 0.000000 25 C 2.099205 7.726604 5.714578 7.954460 0.000000 26 C 8.875972 3.033853 11.155522 1.407329 9.063053 27 C 8.001385 3.787499 9.818299 1.406721 7.761777 28 C 9.906679 4.420288 12.263367 2.432160 9.877602 29 C 9.128331 4.971502 11.055328 2.432748 8.693606 30 C 10.027864 5.233395 12.225442 2.812985 9.715192 31 C 11.249173 6.641119 13.498506 4.244442 10.784238 32 H 4.989921 4.226914 4.861253 5.705582 6.084156 33 H 3.204468 3.880118 6.150095 4.678787 3.884432 34 H 2.655005 4.679448 5.113997 6.091723 4.152822 35 H 6.455659 4.891442 5.748314 4.940951 6.582763 36 H 6.208039 5.794530 4.341352 6.430626 6.653091 37 H 7.054626 4.629036 5.957212 5.383753 7.647087 38 H 3.702217 5.725634 5.152440 5.656194 3.169584 39 H 4.720123 7.344015 3.376327 7.484933 4.333931 40 H 5.113189 8.550851 2.165306 10.020338 6.412800 41 H 5.821032 9.491562 2.147126 9.899206 5.615811 42 H 1.080712 7.014867 5.213961 8.232237 3.158063 43 H 7.691064 1.079840 9.873247 2.951858 8.542319 44 H 3.144079 8.542262 6.316882 8.513578 1.081195 45 H 9.028804 2.735593 11.396885 2.167921 9.442995 46 H 7.408330 4.055291 8.919095 2.150477 7.064663 47 H 10.753170 5.077762 13.250774 3.414148 10.783650 48 H 9.452485 5.912825 11.209054 3.415005 8.791443 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727247 3.727661 2.459370 2.459160 1.431457 32 H 6.831094 6.161176 8.101647 7.543430 8.420628 33 H 5.753374 4.996711 6.856550 6.233039 7.070535 34 H 7.117475 6.553329 8.336175 7.858621 8.671321 35 H 6.285740 4.731298 7.230804 5.922845 7.081804 36 H 7.731102 6.403091 8.795958 7.649466 8.767242 37 H 6.553371 5.577543 7.656651 6.836375 7.786895 38 H 6.978568 5.313244 7.832458 6.386312 7.580599 39 H 8.873551 7.092499 9.763118 8.170066 9.456369 40 H 11.188961 10.286274 12.429136 11.619907 12.634279 41 H 11.280948 9.559426 12.219584 10.643043 11.935786 42 H 9.202442 8.555696 10.313755 9.739202 10.565362 43 H 2.923091 4.331294 4.262424 5.333452 5.311663 44 H 9.619020 8.171174 10.320215 8.979666 10.031971 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388715 3.254059 0.000000 34 H 10.032395 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292659 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100850 2.477795 4.869346 4.902252 1.773623 38 H 8.747142 4.050809 2.622791 3.475662 3.514580 39 H 10.606977 4.337896 4.556501 4.591381 3.577391 40 H 13.994431 4.506911 6.160133 4.655471 6.452710 41 H 13.083772 5.824427 6.625308 6.122561 5.582430 42 H 11.833121 4.954413 3.585637 2.555268 6.887906 43 H 6.648871 5.159641 4.729057 5.470220 5.943578 44 H 11.002481 7.017002 4.781248 5.205417 7.182527 45 H 4.589098 6.864602 5.938987 7.127582 6.753813 46 H 4.603560 5.596205 4.531715 6.060936 3.866248 47 H 2.682171 8.978482 7.733182 9.167207 8.252438 48 H 2.681943 8.070510 6.732413 8.385663 6.132712 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204983 4.743477 2.432439 0.000000 40 H 4.946757 6.149012 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468369 7.230143 4.530892 5.380095 4.748424 43 H 6.824783 5.582171 6.726579 8.406962 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238662 45 H 8.043406 6.772406 7.496448 9.374160 11.223465 46 H 5.569934 4.956246 4.421271 6.082926 9.538038 47 H 9.782927 8.574589 8.855630 10.817100 13.327639 48 H 7.892306 7.242833 6.477931 8.146334 11.963428 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538373 7.691186 0.000000 44 H 5.900958 4.174074 9.359438 0.000000 45 H 11.715390 9.233250 2.257573 10.081041 0.000000 46 H 8.547024 8.025183 4.805811 7.450772 4.302911 47 H 13.267591 11.113109 4.708483 11.232146 2.452896 48 H 10.589180 10.151851 6.355261 8.959680 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275643235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3275 562. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1456 729. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000682 -0.000003323 -0.000002389 2 9 0.000000440 -0.000002861 -0.000000817 3 9 -0.000000082 0.000000827 -0.000000200 4 8 -0.000000261 0.000001539 0.000000615 5 7 -0.000000182 -0.000001341 0.000003255 6 7 0.000000156 -0.000000124 -0.000001486 7 7 -0.000000481 0.000000271 0.000004070 8 7 -0.000000402 -0.000001500 0.000005701 9 7 -0.000000370 0.000003497 -0.000000022 10 6 0.000000026 -0.000000074 0.000000116 11 6 0.000000261 -0.000000470 -0.000001790 12 6 0.000000049 -0.000001579 0.000001447 13 6 -0.000000042 0.000000169 0.000000026 14 6 0.000000216 0.000001093 -0.000003126 15 6 0.000000321 -0.000001110 -0.000001830 16 6 0.000000179 -0.000001241 -0.000000393 17 6 -0.000000275 0.000001817 0.000000354 18 6 0.000000337 -0.000001030 -0.000001621 19 6 0.000000213 -0.000001044 -0.000000504 20 6 -0.000000308 0.000002062 0.000000304 21 6 -0.000000195 -0.000002278 0.000004239 22 6 0.000000583 -0.000002802 -0.000002110 23 6 -0.000000056 0.000000620 -0.000000126 24 6 0.000000156 -0.000000095 -0.000001308 25 6 -0.000000707 0.000000100 0.000005690 26 6 0.000000311 -0.000000936 -0.000001520 27 6 -0.000000099 0.000001718 -0.000000766 28 6 0.000000149 -0.000000018 -0.000001226 29 6 -0.000000232 0.000002627 -0.000000373 30 6 -0.000000122 0.000001775 -0.000000628 31 6 -0.000000497 0.000002631 -0.000000192 32 1 0.000000462 -0.000001608 -0.000002314 33 1 0.000000027 -0.000001634 0.000001552 34 1 0.000000248 -0.000002869 0.000000992 35 1 0.000000024 0.000002236 -0.000002704 36 1 0.000000162 0.000001514 -0.000003188 37 1 0.000000406 0.000000728 -0.000004471 38 1 -0.000000420 0.000001618 0.000001946 39 1 -0.000000436 0.000002933 0.000000695 40 1 0.000000367 -0.000002174 -0.000000849 41 1 -0.000000486 0.000003351 0.000000583 42 1 0.000000023 -0.000003602 0.000003829 43 1 0.000000738 -0.000003796 -0.000002296 44 1 -0.000000866 0.000001043 0.000006655 45 1 0.000000509 -0.000002321 -0.000001917 46 1 -0.000000232 0.000002362 -0.000000585 47 1 0.000000217 -0.000000703 -0.000001340 48 1 -0.000000509 0.000004004 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000001813 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 0.000000017 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 3.55D-11 DEPred=-3.06D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00238 0.00278 0.00331 0.00524 Eigenvalues --- 0.00704 0.00964 0.01403 0.01434 0.01477 Eigenvalues --- 0.01747 0.01767 0.01942 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02132 Eigenvalues --- 0.02138 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02405 Eigenvalues --- 0.02446 0.02643 0.02934 0.03767 0.04512 Eigenvalues --- 0.04808 0.04918 0.05338 0.05503 0.05591 Eigenvalues --- 0.05623 0.05821 0.05896 0.06550 0.07155 Eigenvalues --- 0.07971 0.08308 0.08391 0.09407 0.12558 Eigenvalues --- 0.14033 0.14845 0.15559 0.15987 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16029 Eigenvalues --- 0.16048 0.16080 0.16121 0.16411 0.17121 Eigenvalues --- 0.17796 0.18887 0.19449 0.20171 0.21978 Eigenvalues --- 0.22436 0.22742 0.22995 0.23959 0.23993 Eigenvalues --- 0.24235 0.24360 0.24873 0.24968 0.25002 Eigenvalues --- 0.25097 0.25599 0.25783 0.26188 0.26406 Eigenvalues --- 0.27857 0.28333 0.28859 0.29088 0.30574 Eigenvalues --- 0.31291 0.31923 0.33483 0.34341 0.34438 Eigenvalues --- 0.34546 0.34693 0.34723 0.34856 0.35136 Eigenvalues --- 0.35370 0.35435 0.35463 0.35539 0.35628 Eigenvalues --- 0.35672 0.35694 0.35816 0.35974 0.36163 Eigenvalues --- 0.36378 0.40734 0.41240 0.41369 0.41506 Eigenvalues --- 0.42104 0.42651 0.44044 0.44399 0.45321 Eigenvalues --- 0.45682 0.46255 0.46369 0.46983 0.47125 Eigenvalues --- 0.47215 0.48196 0.48754 0.49629 0.50707 Eigenvalues --- 0.51277 0.53008 0.53717 0.55195 0.59669 Eigenvalues --- 0.62337 0.63636 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.46055908D-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: 0.80138 0.19862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 -0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 -0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 0.00000 0.00000 -0.00000 0.00000 1.87309 A24 1.89725 0.00000 -0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14557 0.00000 -0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 -0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 0.00000 -0.00000 0.00000 0.00000 2.09023 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 0.00000 -0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 0.00000 -0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 -0.00000 -0.00000 -0.00000 -0.00000 2.06725 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A55 2.14360 -0.00000 0.00000 -0.00000 0.00000 2.14360 A56 2.21039 0.00000 -0.00000 0.00000 -0.00000 2.21039 A57 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 0.00000 -0.00000 0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 -0.00000 -0.00000 2.08419 A62 2.13033 0.00000 -0.00000 0.00000 0.00000 2.13033 A63 2.12476 0.00000 -0.00000 0.00000 0.00000 2.12476 A64 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 0.00000 -0.00000 0.00000 2.06935 A66 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 -0.00000 0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 0.00000 -0.00000 0.00000 2.07090 A72 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 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D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 -0.00000 0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.213316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779743 2.571921 2 9 0 -3.577713 -1.139366 1.743049 3 9 0 -7.049497 -1.127892 -1.420571 4 8 0 -0.882474 0.274253 -1.279846 5 7 0 -2.122199 2.064595 0.712245 6 7 0 1.551518 -1.020709 0.240349 7 7 0 -1.799299 2.770919 -0.407644 8 7 0 -3.447525 3.818520 0.734503 9 7 0 8.667941 0.997604 -1.656679 10 6 0 -1.573667 -0.217526 -0.146144 11 6 0 -0.893198 -1.575573 0.259530 12 6 0 -1.443137 0.809673 1.014592 13 6 0 -3.058501 -0.466907 -0.481499 14 6 0 -0.817705 -2.546645 -0.933197 15 6 0 0.479842 -1.401611 0.870020 16 6 0 -3.987539 -0.910937 0.464911 17 6 0 -3.547697 -0.259347 -1.777333 18 6 0 2.666004 -0.992336 1.062353 19 6 0 -5.327031 -1.140648 0.184139 20 6 0 -4.884640 -0.475759 -2.111483 21 6 0 -3.105093 2.705776 1.373514 22 6 0 2.426252 -1.373272 2.361512 23 6 0 -5.752017 -0.913006 -1.119117 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625343 3.807703 -0.347608 26 6 0 5.140644 -0.577340 1.264775 27 6 0 4.032749 -0.150710 -0.843119 28 6 0 6.350613 -0.175397 0.717300 29 6 0 5.237982 0.253202 -1.402074 30 6 0 6.408461 0.244209 -0.624150 31 6 0 7.654369 0.659518 -1.193626 32 1 0 -1.532752 -2.017325 1.027988 33 1 0 -0.384683 1.023922 1.175159 34 1 0 -1.874320 0.421576 1.936258 35 1 0 -0.168714 -2.145035 -1.712397 36 1 0 -1.810742 -2.717952 -1.355515 37 1 0 -0.414583 -3.508329 -0.604823 38 1 0 -1.072681 1.231617 -1.347251 39 1 0 -2.850942 0.074002 -2.536568 40 1 0 -6.007273 -1.483043 0.954154 41 1 0 -5.250568 -0.311577 -3.118362 42 1 0 -3.526911 2.336731 2.297535 43 1 0 3.115759 -1.435860 3.190196 44 1 0 -2.626823 4.576626 -1.107698 45 1 0 5.120059 -0.901014 2.299486 46 1 0 3.128112 -0.144026 -1.438716 47 1 0 7.251991 -0.185347 1.320004 48 1 0 5.279271 0.576256 -2.436521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154496 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820579 7 N 6.013155 4.804015 6.617501 2.799043 1.362831 8 N 7.242622 5.061101 6.487336 4.816525 2.198463 9 N 9.384204 12.887235 15.862261 9.585179 11.098531 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742036 2.980909 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921291 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337060 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282433 10.028671 4.436422 5.691598 19 C 6.573694 2.343141 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043819 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188593 5.935269 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190164 5.228136 6.633410 25 C 7.157683 5.454479 6.714498 4.048695 2.101158 26 C 4.723068 8.749536 12.494548 6.593805 7.748161 27 C 4.999943 8.098447 11.140220 4.952852 6.723847 28 C 6.100916 10.027615 13.602966 7.517202 8.763911 29 C 6.319804 9.462956 12.364866 6.121713 7.869165 30 C 6.794745 10.355752 13.551147 7.320422 8.824507 31 C 8.222122 11.748179 14.813845 8.545967 10.059218 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336389 3.898430 7.469127 2.614737 2.077559 34 H 3.494544 2.318495 6.360158 3.368797 2.063774 35 H 4.399910 4.957091 6.961675 2.559200 5.236027 36 H 4.789101 3.900668 5.475132 3.133799 5.219712 37 H 3.803857 4.596725 7.096055 3.870724 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952694 3.520410 6.183570 4.903521 2.135513 43 H 2.455644 6.854539 11.166308 6.236315 6.769758 44 H 8.089641 6.457825 7.224919 4.645729 3.142791 45 H 4.451921 8.718812 12.727466 7.086838 7.985266 46 H 4.934440 7.488819 10.225069 4.035467 6.088547 47 H 6.797086 10.879872 14.592180 8.552192 9.659558 48 H 7.142883 9.942752 12.487385 6.276639 8.179953 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262436 0.000000 9 N 7.636477 10.689613 12.667274 0.000000 10 C 3.249809 3.008337 4.536138 10.423473 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459680 1.555469 13 C 4.698939 3.474846 4.471564 11.875827 1.542525 14 C 3.052688 5.432882 7.086078 10.151975 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544693 4.371019 4.767814 12.973235 2.584760 17 C 5.536489 3.757054 4.790444 12.280729 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879824 5.300514 5.331865 14.276552 3.879301 20 C 6.874024 4.792005 5.348436 13.640018 3.858987 21 C 6.070814 2.209495 1.328079 12.276166 3.633225 22 C 2.321378 6.534357 8.006442 7.792663 4.860395 23 C 7.429762 5.449906 5.579778 14.555912 4.346145 24 C 2.464456 6.721113 8.614936 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711045 4.165222 26 C 3.758704 7.884836 9.662372 4.843260 6.870381 27 C 2.843819 6.537456 8.613837 4.844121 5.649968 28 C 4.896259 8.738841 10.580888 3.518766 7.971294 29 C 4.232071 7.539968 9.628837 3.519030 6.942443 30 C 5.092866 8.590603 10.571760 2.595952 8.009748 31 C 6.490319 9.718417 11.702523 1.164495 9.328616 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967029 2.749254 4.169527 9.485252 2.168114 34 H 4.085665 3.319476 3.931720 11.152590 2.198919 35 H 2.834875 5.341141 7.232006 9.379005 2.853477 36 H 4.090502 5.570125 7.054977 11.121998 2.787635 37 H 3.281481 6.433138 8.042092 10.193236 3.518983 38 H 3.805243 1.944295 4.082358 9.748345 1.947732 39 H 5.318958 3.593276 5.007718 11.589301 2.725903 40 H 7.606484 6.136589 5.891275 15.110657 4.740153 41 H 7.619198 5.362931 5.929016 14.056150 4.728903 42 H 6.426108 3.239005 2.155242 12.889665 4.038683 43 H 3.364639 7.402650 8.758746 7.761486 5.882705 44 H 7.113784 2.106051 2.154526 11.860964 5.001761 45 H 4.121755 8.287892 9.905891 5.643001 7.159206 46 H 2.464443 5.817163 7.978951 5.660436 4.876768 47 H 5.861645 9.677300 11.439118 3.502133 8.946668 48 H 4.859226 7.683686 9.834868 3.502681 7.269021 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601885 7.088240 5.365009 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732947 8.383773 6.649149 4.749561 27 C 5.245095 5.861634 7.107501 5.410686 4.137964 28 C 7.392080 7.861380 9.489653 7.728631 5.999406 29 C 6.610350 7.126520 8.378404 6.688074 5.526366 30 C 7.576723 8.040698 9.494704 7.752539 6.331650 31 C 8.953670 9.362873 10.795441 9.062193 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967903 5.528038 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385587 6.903112 8.649345 6.958117 4.881146 46 H 4.593942 5.274901 6.268548 4.647321 3.731637 47 H 8.330753 8.757203 10.470479 8.704748 6.895200 48 H 7.070957 7.560121 8.627209 7.013245 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832086 4.349217 6.861372 4.598543 5.043229 22 C 6.704294 7.352478 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851920 1.474285 9.310771 9.222854 25 C 4.978084 4.408600 7.281944 5.662866 5.154001 26 C 9.169231 9.211017 2.517348 10.538373 10.579025 27 C 8.161734 7.638568 2.491415 9.467878 9.013003 28 C 10.367358 10.208173 3.789828 11.729592 11.589786 29 C 9.484255 8.808615 3.773571 10.773968 10.173600 30 C 10.516522 10.035362 4.287111 11.844532 11.413354 31 C 11.863856 11.254835 5.718553 13.177844 12.623710 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513164 3.658513 5.485825 5.770673 34 H 2.899335 4.129722 4.835018 4.175126 5.123616 35 H 4.565862 3.870086 4.130808 5.586938 5.018537 36 H 3.364179 3.039684 5.372624 4.150025 3.879145 37 H 4.544974 4.663375 4.312738 5.510038 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138666 4.449611 5.403052 43 H 7.626241 8.394175 2.219619 8.966840 9.645516 44 H 5.868389 4.968204 7.983513 6.453462 5.624225 45 H 9.290538 9.600114 2.749768 10.661792 10.942189 46 H 7.405702 6.685386 2.681141 8.666968 8.047785 47 H 11.295340 11.235313 4.663571 12.666277 12.615755 48 H 9.823635 8.890901 4.640233 11.059351 10.223378 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838367 2.544364 9.852564 0.000000 25 C 2.099205 7.726606 5.714579 7.954449 0.000000 26 C 8.875971 3.033854 11.155523 1.407329 9.063053 27 C 8.001361 3.787499 9.818295 1.406721 7.761749 28 C 9.906673 4.420289 12.263366 2.432160 9.877596 29 C 9.128303 4.971502 11.055324 2.432748 8.693576 30 C 10.027846 5.233395 12.225440 2.812985 9.715173 31 C 11.249152 6.641118 13.498503 4.244442 10.784215 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880119 6.150095 4.678778 3.884432 34 H 2.655005 4.679448 5.113997 6.091717 4.152822 35 H 6.455659 4.891441 5.748317 4.940953 6.582762 36 H 6.208041 5.794529 4.341355 6.430628 6.653091 37 H 7.054627 4.629034 5.957214 5.383757 7.647087 38 H 3.702216 5.725636 5.152440 5.656189 3.169584 39 H 4.720125 7.344016 3.376327 7.484932 4.333933 40 H 5.113190 8.550851 2.165306 10.020336 6.412802 41 H 5.821034 9.491563 2.147126 9.899205 5.615813 42 H 1.080712 7.014867 5.213962 8.232227 3.158063 43 H 7.691065 1.079840 9.873247 2.951858 8.542321 44 H 3.144079 8.542264 6.316884 8.513567 1.081195 45 H 9.028814 2.735594 11.396887 2.167921 9.443006 46 H 7.408296 4.055291 8.919090 2.150477 7.064624 47 H 10.753170 5.077762 13.250775 3.414148 10.783650 48 H 9.452449 5.912825 11.209048 3.415005 8.791400 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161176 8.101647 7.543430 8.420628 33 H 5.753374 4.996690 6.856546 6.233017 7.070522 34 H 7.117475 6.553313 8.336172 7.858604 8.671310 35 H 6.285738 4.731307 7.230804 5.922854 7.081808 36 H 7.731101 6.403098 8.795957 7.649473 8.767246 37 H 6.553369 5.577557 7.656652 6.836389 7.786902 38 H 6.978569 5.313229 7.832456 6.386296 7.580590 39 H 8.873552 7.092494 9.763118 8.170061 9.456367 40 H 11.188961 10.286270 12.429135 11.619902 12.634275 41 H 11.280949 9.559424 12.219584 10.643040 11.935784 42 H 9.202441 8.555672 10.313749 9.739176 10.565345 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619020 8.171145 10.320209 8.979633 10.031950 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388700 3.254060 0.000000 34 H 10.032383 2.624855 1.777951 0.000000 35 H 8.326780 3.063759 4.292657 4.775905 0.000000 36 H 10.050962 2.499848 4.737042 4.549335 1.775347 37 H 9.100858 2.477795 4.869345 4.902252 1.773624 38 H 8.747132 4.050809 2.622791 3.475662 3.514579 39 H 10.606974 4.337895 4.556501 4.591381 3.577392 40 H 13.994427 4.506911 6.160132 4.655470 6.452713 41 H 13.083770 5.824426 6.625308 6.122561 5.582432 42 H 11.833101 4.954415 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729059 5.470221 5.943577 44 H 11.002456 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864602 5.938996 7.127589 6.753807 46 H 4.603560 5.596206 4.531685 6.060914 3.866263 47 H 2.682171 8.978482 7.733182 9.167207 8.252436 48 H 2.681942 8.070511 6.732385 8.385642 6.132725 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946761 6.149014 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468371 7.230145 4.530892 5.380096 4.748425 43 H 6.824782 5.582169 6.726581 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729220 7.238664 45 H 8.043401 6.772398 7.496456 9.374164 11.223467 46 H 5.569945 4.956268 4.421247 6.082919 9.538031 47 H 9.782925 8.574586 8.855632 10.817101 13.327639 48 H 7.892317 7.242853 6.477909 8.146326 11.963422 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900960 4.174074 9.359441 0.000000 45 H 11.715392 9.233260 2.257575 10.081053 0.000000 46 H 8.547020 8.025151 4.805810 7.450732 4.302911 47 H 13.267593 11.113108 4.708484 11.232146 2.452896 48 H 10.589176 10.151817 6.355261 8.959634 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277886198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000675 -0.000003334 -0.000002374 2 9 0.000000469 -0.000002872 -0.000000753 3 9 -0.000000047 0.000000831 -0.000000187 4 8 -0.000000278 0.000001562 0.000000662 5 7 -0.000000143 -0.000001204 0.000003099 6 7 0.000000168 -0.000000110 -0.000001511 7 7 -0.000000490 0.000000248 0.000004143 8 7 -0.000000506 -0.000001515 0.000005854 9 7 -0.000000424 0.000003467 -0.000000001 10 6 -0.000000001 -0.000000044 0.000000067 11 6 0.000000309 -0.000000531 -0.000001842 12 6 0.000000030 -0.000001601 0.000001454 13 6 0.000000039 0.000000187 -0.000000007 14 6 0.000000200 0.000001114 -0.000003117 15 6 0.000000349 -0.000001078 -0.000001787 16 6 0.000000196 -0.000001229 -0.000000421 17 6 -0.000000304 0.000001821 0.000000340 18 6 0.000000295 -0.000001042 -0.000001665 19 6 0.000000135 -0.000001059 -0.000000530 20 6 -0.000000280 0.000002061 0.000000341 21 6 -0.000000252 -0.000002260 0.000004269 22 6 0.000000591 -0.000002786 -0.000002085 23 6 -0.000000082 0.000000622 -0.000000166 24 6 0.000000148 -0.000000093 -0.000001284 25 6 -0.000000559 -0.000000056 0.000005605 26 6 0.000000293 -0.000000942 -0.000001472 27 6 -0.000000125 0.000001702 -0.000000773 28 6 0.000000153 0.000000011 -0.000001260 29 6 -0.000000204 0.000002621 -0.000000382 30 6 -0.000000107 0.000001774 -0.000000644 31 6 -0.000000415 0.000002670 -0.000000220 32 1 0.000000447 -0.000001613 -0.000002298 33 1 0.000000029 -0.000001640 0.000001544 34 1 0.000000244 -0.000002871 0.000001010 35 1 0.000000017 0.000002229 -0.000002696 36 1 0.000000162 0.000001515 -0.000003190 37 1 0.000000407 0.000000722 -0.000004472 38 1 -0.000000419 0.000001615 0.000001939 39 1 -0.000000453 0.000002927 0.000000705 40 1 0.000000369 -0.000002179 -0.000000839 41 1 -0.000000477 0.000003350 0.000000595 42 1 0.000000029 -0.000003600 0.000003828 43 1 0.000000735 -0.000003804 -0.000002294 44 1 -0.000000880 0.000001095 0.000006628 45 1 0.000000492 -0.000002317 -0.000001918 46 1 -0.000000244 0.000002346 -0.000000593 47 1 0.000000224 -0.000000698 -0.000001319 48 1 -0.000000515 0.000003988 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001813 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 0.000000019 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -2.82D-11 DEPred=-2.21D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00240 0.00300 0.00331 0.00533 Eigenvalues --- 0.00703 0.00964 0.01406 0.01432 0.01476 Eigenvalues --- 0.01748 0.01761 0.01938 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02132 Eigenvalues --- 0.02138 0.02146 0.02162 0.02166 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02406 Eigenvalues --- 0.02446 0.02648 0.02934 0.03759 0.04569 Eigenvalues --- 0.04811 0.04921 0.05338 0.05505 0.05619 Eigenvalues --- 0.05623 0.05829 0.05890 0.06554 0.07160 Eigenvalues --- 0.07933 0.08310 0.08391 0.09409 0.12608 Eigenvalues --- 0.13998 0.14921 0.15603 0.15987 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16030 Eigenvalues --- 0.16049 0.16083 0.16119 0.16419 0.17112 Eigenvalues --- 0.17797 0.18921 0.19537 0.20150 0.21985 Eigenvalues --- 0.22442 0.22764 0.23050 0.23993 0.24012 Eigenvalues --- 0.24222 0.24363 0.24873 0.24967 0.25010 Eigenvalues --- 0.25097 0.25605 0.25784 0.26194 0.26430 Eigenvalues --- 0.27866 0.28301 0.28866 0.29099 0.30653 Eigenvalues --- 0.31306 0.31870 0.32964 0.34355 0.34434 Eigenvalues --- 0.34545 0.34672 0.34726 0.34851 0.35140 Eigenvalues --- 0.35371 0.35435 0.35463 0.35538 0.35626 Eigenvalues --- 0.35668 0.35695 0.35793 0.35978 0.36147 Eigenvalues --- 0.36223 0.40710 0.41176 0.41424 0.41573 Eigenvalues --- 0.42107 0.42663 0.44019 0.44357 0.45261 Eigenvalues --- 0.45685 0.46265 0.46365 0.46957 0.47122 Eigenvalues --- 0.47193 0.48192 0.48729 0.49578 0.50738 Eigenvalues --- 0.51281 0.53047 0.53702 0.55215 0.59530 Eigenvalues --- 0.62154 0.63527 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.10865575D-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: 0.43152 0.56848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.799123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779739 2.571921 2 9 0 -3.577713 -1.139369 1.743047 3 9 0 -7.049496 -1.127893 -1.420574 4 8 0 -0.882474 0.274257 -1.279845 5 7 0 -2.122202 2.064595 0.712249 6 7 0 1.551519 -1.020709 0.240348 7 7 0 -1.799302 2.770920 -0.407639 8 7 0 -3.447531 3.818518 0.734508 9 7 0 8.667944 0.997595 -1.656682 10 6 0 -1.573667 -0.217524 -0.146144 11 6 0 -0.893198 -1.575571 0.259529 12 6 0 -1.443139 0.809673 1.014594 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817704 -2.546641 -0.933199 15 6 0 0.479843 -1.401609 0.870020 16 6 0 -3.987538 -0.910938 0.464910 17 6 0 -3.547697 -0.259345 -1.777333 18 6 0 2.666005 -0.992335 1.062352 19 6 0 -5.327030 -1.140650 0.184137 20 6 0 -4.884639 -0.475757 -2.111484 21 6 0 -3.105098 2.705774 1.373518 22 6 0 2.426252 -1.373269 2.361512 23 6 0 -5.752016 -0.913007 -1.119119 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625348 3.807703 -0.347602 26 6 0 5.140644 -0.577331 1.264778 27 6 0 4.032753 -0.150721 -0.843123 28 6 0 6.350613 -0.175390 0.717302 29 6 0 5.237987 0.253189 -1.402079 30 6 0 6.408464 0.244205 -0.624152 31 6 0 7.654372 0.659511 -1.193627 32 1 0 -1.532751 -2.017325 1.027986 33 1 0 -0.384685 1.023923 1.175161 34 1 0 -1.874321 0.421574 1.936260 35 1 0 -0.168713 -2.145030 -1.712399 36 1 0 -1.810741 -2.717949 -1.355517 37 1 0 -0.414581 -3.508325 -0.604827 38 1 0 -1.072683 1.231621 -1.347249 39 1 0 -2.850942 0.074006 -2.536568 40 1 0 -6.007273 -1.483046 0.954151 41 1 0 -5.250567 -0.311574 -3.118363 42 1 0 -3.526915 2.336727 2.297538 43 1 0 3.115759 -1.435857 3.190196 44 1 0 -2.626829 4.576627 -1.107691 45 1 0 5.120056 -0.900995 2.299491 46 1 0 3.128117 -0.144044 -1.438722 47 1 0 7.251989 -0.185333 1.320009 48 1 0 5.279277 0.576234 -2.436528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820582 7 N 6.013152 4.804015 6.617501 2.799043 1.362831 8 N 7.242619 5.061100 6.487334 4.816525 2.198463 9 N 9.384204 12.887237 15.862262 9.585182 11.098539 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742034 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921293 4.093942 6.409805 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691600 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043816 3.891662 6.169459 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188592 5.935268 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190164 5.228137 6.633413 25 C 7.157680 5.454478 6.714497 4.048695 2.101158 26 C 4.723067 8.749536 12.494548 6.593804 7.748160 27 C 4.999943 8.098450 11.140222 4.952857 6.723858 28 C 6.100916 10.027615 13.602966 7.517202 8.763912 29 C 6.319804 9.462959 12.364867 6.121718 7.869177 30 C 6.794745 10.355754 13.551148 7.320424 8.824514 31 C 8.222122 11.748181 14.813846 8.545970 10.059226 32 H 2.777827 2.337517 6.100901 3.316668 4.136328 33 H 3.336386 3.898430 7.469127 2.614737 2.077559 34 H 3.494541 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957090 6.961674 2.559201 5.236027 36 H 4.789103 3.900667 5.475131 3.133800 5.219712 37 H 3.803859 4.596724 7.096054 3.870724 5.975625 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952691 3.520409 6.183569 4.903521 2.135513 43 H 2.455644 6.854539 11.166308 6.236314 6.769757 44 H 8.089638 6.457824 7.224917 4.645729 3.142791 45 H 4.451920 8.718810 12.727465 7.086835 7.985259 46 H 4.934440 7.488824 10.225071 4.035475 6.088564 47 H 6.797086 10.879872 14.592179 8.552190 9.659555 48 H 7.142883 9.942757 12.487387 6.276646 8.179969 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975156 2.262437 0.000000 9 N 7.636477 10.689623 12.667286 0.000000 10 C 3.249811 3.008337 4.536138 10.423476 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459686 1.555469 13 C 4.698940 3.474846 4.471563 11.875829 1.542525 14 C 3.052687 5.432883 7.086077 10.151973 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973237 2.584760 17 C 5.536489 3.757054 4.790443 12.280730 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879824 5.300514 5.331863 14.276554 3.879301 20 C 6.874024 4.792005 5.348434 13.640019 3.858987 21 C 6.070817 2.209495 1.328079 12.276176 3.633225 22 C 2.321378 6.534356 8.006442 7.792663 4.860394 23 C 7.429763 5.449906 5.579777 14.555914 4.346145 24 C 2.464456 6.721117 8.614941 5.408936 5.583242 25 C 6.411354 1.326979 1.359067 11.711056 4.165222 26 C 3.758704 7.884834 9.662371 4.843260 6.870381 27 C 2.843819 6.537469 8.613851 4.844121 5.649972 28 C 4.896259 8.738842 10.580890 3.518766 7.971294 29 C 4.232071 7.539981 9.628852 3.519030 6.942447 30 C 5.092866 8.590611 10.571769 2.595952 8.009750 31 C 6.490319 9.718425 11.702533 1.164495 9.328619 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967032 2.749254 4.169528 9.485258 2.168114 34 H 4.085667 3.319475 3.931720 11.152596 2.198919 35 H 2.834875 5.341141 7.232006 9.379003 2.853477 36 H 4.090501 5.570125 7.054976 11.121996 2.787635 37 H 3.281479 6.433138 8.042091 10.193232 3.518983 38 H 3.805244 1.944295 4.082358 9.748350 1.947732 39 H 5.318958 3.593276 5.007717 11.589303 2.725903 40 H 7.606484 6.136589 5.891273 15.110659 4.740153 41 H 7.619198 5.362930 5.929014 14.056151 4.728903 42 H 6.426110 3.239005 2.155242 12.889675 4.038682 43 H 3.364639 7.402649 8.758746 7.761486 5.882704 44 H 7.113787 2.106051 2.154526 11.860976 5.001761 45 H 4.121755 8.287885 9.905883 5.643001 7.159204 46 H 2.464443 5.817182 7.978971 5.660436 4.876775 47 H 5.861645 9.677297 11.439116 3.502133 8.946667 48 H 4.859225 7.683705 9.834890 3.502681 7.269027 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601888 7.088241 5.365008 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197923 6.732946 8.383772 6.649150 4.749561 27 C 5.245095 5.861643 7.107504 5.410682 4.137964 28 C 7.392080 7.861380 9.489653 7.728632 5.999407 29 C 6.610350 7.126529 8.378407 6.688070 5.526366 30 C 7.576723 8.040703 9.494706 7.752537 6.331651 31 C 8.953670 9.362879 10.795443 9.062191 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385587 6.903106 8.649343 6.958120 4.881146 46 H 4.593941 5.274914 6.268552 4.647314 3.731637 47 H 8.330753 8.757201 10.470478 8.704750 6.895200 48 H 7.070957 7.560133 8.627213 7.013239 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851920 1.474285 9.310772 9.222854 25 C 4.978083 4.408599 7.281946 5.662864 5.154000 26 C 9.169230 9.211016 2.517348 10.538373 10.579024 27 C 8.161737 7.638571 2.491415 9.467880 9.013005 28 C 10.367358 10.208173 3.789828 11.729592 11.589786 29 C 9.484258 8.808617 3.773571 10.773971 10.173602 30 C 10.516524 10.035364 4.287111 11.844533 11.413355 31 C 11.863858 11.254837 5.718553 13.177846 12.623712 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123617 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544973 4.663374 4.312737 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831625 7.138668 4.449610 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983515 6.453461 5.624224 45 H 9.290536 9.600112 2.749768 10.661790 10.942187 46 H 7.405707 6.685390 2.681141 8.666972 8.047788 47 H 11.295339 11.235312 4.663571 12.666277 12.615754 48 H 9.823639 8.890905 4.640233 11.059354 10.223381 21 22 23 24 25 21 C 0.000000 22 C 6.943381 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838371 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714578 7.954454 0.000000 26 C 8.875970 3.033853 11.155522 1.407329 9.063052 27 C 8.001373 3.787499 9.818297 1.406721 7.761763 28 C 9.906674 4.420289 12.263366 2.432160 9.877597 29 C 9.128317 4.971502 11.055326 2.432748 8.693591 30 C 10.027854 5.233395 12.225441 2.812985 9.715181 31 C 11.249161 6.641118 13.498504 4.244442 10.784225 32 H 4.989922 4.226914 4.861252 5.705582 6.084156 33 H 3.204467 3.880118 6.150095 4.678782 3.884432 34 H 2.655005 4.679447 5.113997 6.091719 4.152822 35 H 6.455659 4.891442 5.748316 4.940952 6.582763 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054626 4.629035 5.957213 5.383756 7.647087 38 H 3.702217 5.725635 5.152440 5.656191 3.169584 39 H 4.720124 7.344015 3.376327 7.484933 4.333932 40 H 5.113189 8.550851 2.165306 10.020337 6.412800 41 H 5.821033 9.491563 2.147126 9.899206 5.615811 42 H 1.080712 7.014866 5.213961 8.232231 3.158063 43 H 7.691064 1.079840 9.873247 2.951858 8.542320 44 H 3.144079 8.542263 6.316883 8.513572 1.081195 45 H 9.028807 2.735594 11.396886 2.167921 9.442999 46 H 7.408314 4.055291 8.919092 2.150477 7.064645 47 H 10.753168 5.077762 13.250774 3.414148 10.783648 48 H 9.452467 5.912825 11.209051 3.415005 8.791422 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161176 8.101647 7.543430 8.420628 33 H 5.753373 4.996701 6.856546 6.233028 7.070527 34 H 7.117474 6.553321 8.336173 7.858612 8.671315 35 H 6.285740 4.731302 7.230804 5.922850 7.081806 36 H 7.731102 6.403095 8.795958 7.649470 8.767244 37 H 6.553371 5.577550 7.656653 6.836382 7.786899 38 H 6.978568 5.313237 7.832456 6.386304 7.580594 39 H 8.873551 7.092497 9.763118 8.170063 9.456368 40 H 11.188961 10.286272 12.429135 11.619905 12.634277 41 H 11.280948 9.559425 12.219584 10.643042 11.935785 42 H 9.202440 8.555684 10.313750 9.739189 10.565352 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619019 8.171160 10.320210 8.979650 10.031959 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388706 3.254060 0.000000 34 H 10.032388 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737043 4.549334 1.775347 37 H 9.100854 2.477795 4.869346 4.902252 1.773624 38 H 8.747136 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452712 41 H 13.083771 5.824427 6.625308 6.122561 5.582431 42 H 11.833109 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729057 5.470220 5.943577 44 H 11.002467 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864602 5.938990 7.127583 6.753811 46 H 4.603559 5.596206 4.531701 6.060925 3.866255 47 H 2.682171 8.978482 7.733180 9.167205 8.252438 48 H 2.681942 8.070510 6.732399 8.385652 6.132718 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748424 43 H 6.824783 5.582170 6.726580 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238662 45 H 8.043404 6.772403 7.496451 9.374162 11.223465 46 H 5.569939 4.956257 4.421260 6.082923 9.538035 47 H 9.782927 8.574589 8.855630 10.817101 13.327638 48 H 7.892311 7.242843 6.477920 8.146330 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691185 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715391 9.233253 2.257574 10.081045 0.000000 46 H 8.547022 8.025167 4.805811 7.450753 4.302911 47 H 13.267592 11.113106 4.708483 11.232144 2.452896 48 H 10.589179 10.151834 6.355261 8.959658 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277215482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2065 78. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003338 -0.000002367 2 9 0.000000478 -0.000002885 -0.000000687 3 9 -0.000000012 0.000000837 -0.000000172 4 8 -0.000000284 0.000001548 0.000000654 5 7 -0.000000112 -0.000001160 0.000003003 6 7 0.000000111 -0.000000125 -0.000001448 7 7 -0.000000524 0.000000304 0.000004089 8 7 -0.000000555 -0.000001519 0.000005936 9 7 -0.000000491 0.000003450 0.000000030 10 6 0.000000060 -0.000000049 0.000000076 11 6 0.000000308 -0.000000515 -0.000001822 12 6 0.000000067 -0.000001648 0.000001473 13 6 0.000000086 0.000000218 -0.000000066 14 6 0.000000216 0.000001112 -0.000003126 15 6 0.000000420 -0.000001072 -0.000001855 16 6 0.000000161 -0.000001241 -0.000000390 17 6 -0.000000378 0.000001818 0.000000270 18 6 0.000000275 -0.000001021 -0.000001742 19 6 0.000000063 -0.000001063 -0.000000561 20 6 -0.000000276 0.000002048 0.000000392 21 6 -0.000000333 -0.000002207 0.000004331 22 6 0.000000594 -0.000002809 -0.000002057 23 6 -0.000000062 0.000000641 -0.000000225 24 6 0.000000160 -0.000000094 -0.000001282 25 6 -0.000000434 -0.000000175 0.000005578 26 6 0.000000282 -0.000000951 -0.000001465 27 6 -0.000000139 0.000001706 -0.000000775 28 6 0.000000141 -0.000000023 -0.000001192 29 6 -0.000000254 0.000002625 -0.000000397 30 6 -0.000000172 0.000001765 -0.000000641 31 6 -0.000000235 0.000002726 -0.000000302 32 1 0.000000441 -0.000001616 -0.000002291 33 1 0.000000024 -0.000001637 0.000001548 34 1 0.000000233 -0.000002879 0.000001020 35 1 0.000000012 0.000002228 -0.000002689 36 1 0.000000161 0.000001515 -0.000003188 37 1 0.000000404 0.000000729 -0.000004471 38 1 -0.000000422 0.000001615 0.000001953 39 1 -0.000000446 0.000002923 0.000000722 40 1 0.000000375 -0.000002177 -0.000000830 41 1 -0.000000471 0.000003345 0.000000611 42 1 0.000000024 -0.000003603 0.000003834 43 1 0.000000752 -0.000003803 -0.000002280 44 1 -0.000000890 0.000001119 0.000006613 45 1 0.000000504 -0.000002325 -0.000001928 46 1 -0.000000237 0.000002359 -0.000000582 47 1 0.000000247 -0.000000707 -0.000001319 48 1 -0.000000510 0.000004008 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000030 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -2.73D-12 DEPred=-1.80D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00240 0.00291 0.00326 0.00528 Eigenvalues --- 0.00702 0.00964 0.01406 0.01434 0.01479 Eigenvalues --- 0.01747 0.01766 0.01940 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02123 0.02132 Eigenvalues --- 0.02138 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02405 Eigenvalues --- 0.02446 0.02648 0.02933 0.03762 0.04526 Eigenvalues --- 0.04809 0.04906 0.05336 0.05503 0.05595 Eigenvalues --- 0.05623 0.05821 0.05891 0.06554 0.07169 Eigenvalues --- 0.07969 0.08300 0.08392 0.09407 0.12572 Eigenvalues --- 0.13969 0.14860 0.15546 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16011 0.16029 Eigenvalues --- 0.16050 0.16080 0.16119 0.16423 0.17115 Eigenvalues --- 0.17794 0.18883 0.19474 0.20142 0.21979 Eigenvalues --- 0.22439 0.22752 0.23000 0.23967 0.24002 Eigenvalues --- 0.24205 0.24360 0.24872 0.24948 0.25000 Eigenvalues --- 0.25098 0.25604 0.25783 0.26189 0.26426 Eigenvalues --- 0.27869 0.28319 0.28871 0.29112 0.30604 Eigenvalues --- 0.31316 0.31908 0.33249 0.34343 0.34435 Eigenvalues --- 0.34545 0.34687 0.34724 0.34852 0.35140 Eigenvalues --- 0.35378 0.35434 0.35463 0.35539 0.35625 Eigenvalues --- 0.35668 0.35693 0.35828 0.35976 0.36157 Eigenvalues --- 0.36253 0.40705 0.41200 0.41424 0.41475 Eigenvalues --- 0.42104 0.42667 0.44000 0.44457 0.45291 Eigenvalues --- 0.45680 0.46256 0.46343 0.46991 0.47124 Eigenvalues --- 0.47196 0.48198 0.48757 0.49553 0.50599 Eigenvalues --- 0.51303 0.53046 0.53720 0.55208 0.59548 Eigenvalues --- 0.62392 0.63580 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.95084875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.20406661D-04 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 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A45 1.99849 -0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 -0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 0.00000 0.00000 0.00000 0.00000 2.13033 A63 2.12476 0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 -0.00000 0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 -0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 0.00000 0.00000 -0.00000 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3.13815 D30 -0.92767 -0.00000 0.00000 0.00000 0.00000 -0.92767 D31 1.24890 -0.00000 0.00000 0.00000 0.00000 1.24890 D32 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D33 -2.99534 0.00000 0.00000 0.00000 0.00000 -2.99534 D34 -0.81877 -0.00000 0.00000 0.00000 0.00000 -0.81877 D35 1.22821 0.00000 0.00000 0.00000 0.00000 1.22821 D36 1.16661 -0.00000 0.00000 0.00000 0.00000 1.16661 D37 -2.94000 -0.00000 0.00000 0.00000 0.00000 -2.94000 D38 -0.89302 0.00000 0.00000 0.00000 0.00000 -0.89302 D39 1.14737 -0.00000 0.00000 -0.00000 -0.00000 1.14737 D40 -0.93907 0.00000 0.00000 -0.00000 -0.00000 -0.93907 D41 -3.03926 -0.00000 0.00000 -0.00000 -0.00000 -3.03926 D42 -3.08890 -0.00000 0.00000 -0.00000 -0.00000 -3.08890 D43 1.10785 0.00000 0.00000 -0.00000 -0.00000 1.10785 D44 -0.99234 -0.00000 0.00000 -0.00000 -0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 -0.00000 -0.00000 -0.97831 D46 -3.06476 0.00000 0.00000 -0.00000 -0.00000 -3.06476 D47 1.11824 0.00000 0.00000 -0.00000 -0.00000 1.11824 D48 -3.10265 0.00000 0.00000 0.00000 0.00000 -3.10264 D49 0.04331 0.00000 0.00000 0.00000 0.00000 0.04331 D50 1.12334 0.00000 0.00000 0.00000 0.00000 1.12334 D51 -2.01389 0.00000 0.00000 0.00000 0.00000 -2.01389 D52 -0.99260 -0.00000 0.00000 0.00000 0.00000 -0.99260 D53 2.15335 -0.00000 0.00000 0.00000 0.00000 2.15335 D54 1.12847 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08209 0.00000 0.00000 0.00000 0.00000 -1.08209 D58 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D59 1.00949 0.00000 0.00000 0.00000 0.00000 1.00949 D60 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96114 0.00000 0.00000 0.00001 0.00001 1.96114 D64 -1.22130 0.00000 0.00000 0.00001 0.00001 -1.22129 D65 -2.13087 0.00000 0.00000 0.00001 0.00001 -2.13086 D66 0.96988 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00185 D104 -3.13614 0.00000 0.00000 0.00001 0.00001 -3.13614 D105 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D108 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13695 D112 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.085972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779741 2.571927 2 9 0 -3.577714 -1.139356 1.743053 3 9 0 -7.049496 -1.127896 -1.420567 4 8 0 -0.882473 0.274245 -1.279849 5 7 0 -2.122196 2.064597 0.712235 6 7 0 1.551517 -1.020710 0.240353 7 7 0 -1.799295 2.770915 -0.407658 8 7 0 -3.447521 3.818523 0.734484 9 7 0 8.667935 0.997618 -1.656677 10 6 0 -1.573666 -0.217528 -0.146145 11 6 0 -0.893199 -1.575574 0.259537 12 6 0 -1.443136 0.809675 1.014587 13 6 0 -3.058500 -0.466909 -0.481498 14 6 0 -0.817707 -2.546651 -0.933187 15 6 0 0.479842 -1.401610 0.870026 16 6 0 -3.987539 -0.910933 0.464915 17 6 0 -3.547696 -0.259356 -1.777333 18 6 0 2.666004 -0.992337 1.062355 19 6 0 -5.327031 -1.140644 0.184143 20 6 0 -4.884639 -0.475769 -2.111482 21 6 0 -3.105090 2.705782 1.373501 22 6 0 2.426252 -1.373271 2.361516 23 6 0 -5.752017 -0.913009 -1.119115 24 6 0 3.961062 -0.571656 0.497230 25 6 0 -2.625339 3.807700 -0.347626 26 6 0 5.140652 -0.577383 1.264763 27 6 0 4.032738 -0.150665 -0.843103 28 6 0 6.350620 -0.175437 0.717288 29 6 0 5.237970 0.253251 -1.402058 30 6 0 6.408458 0.244216 -0.624148 31 6 0 7.654365 0.659529 -1.193623 32 1 0 -1.532754 -2.017322 1.027996 33 1 0 -0.384681 1.023924 1.175153 34 1 0 -1.874319 0.421583 1.936255 35 1 0 -0.168715 -2.145045 -1.712388 36 1 0 -1.810744 -2.717959 -1.355504 37 1 0 -0.414585 -3.508334 -0.604809 38 1 0 -1.072679 1.231610 -1.347258 39 1 0 -2.850941 0.073988 -2.536570 40 1 0 -6.007274 -1.483034 0.954159 41 1 0 -5.250566 -0.311591 -3.118362 42 1 0 -3.526908 2.336742 2.297523 43 1 0 3.115760 -1.435855 3.190199 44 1 0 -2.626819 4.576619 -1.107720 45 1 0 5.120075 -0.901097 2.299462 46 1 0 3.128094 -0.143948 -1.438689 47 1 0 7.252005 -0.185421 1.319981 48 1 0 5.279251 0.576342 -2.436494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466502 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665477 4.289584 6.325977 0.000000 5 N 5.154501 3.666938 6.246530 2.951384 0.000000 6 N 2.575302 5.346138 8.760569 3.148369 4.820577 7 N 6.013159 4.804014 6.617501 2.799043 1.362831 8 N 7.242627 5.061099 6.487336 4.816525 2.198463 9 N 9.384204 12.887232 15.862257 9.585174 11.098518 10 C 3.910780 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868619 12 C 3.742041 2.980908 6.412132 2.421872 1.458550 13 C 5.065593 2.381259 4.152927 2.433468 2.951303 14 C 3.921290 4.093944 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874812 3.047352 4.337060 16 C 5.270074 1.361533 3.602457 3.753702 3.520575 17 C 6.310340 3.628832 3.625500 2.763266 3.691986 18 C 2.552554 6.282434 10.028670 4.436422 5.691598 19 C 6.573696 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696587 21 C 6.043825 3.891661 6.169461 4.229972 1.347023 22 C 1.723889 6.040267 10.205595 5.188594 5.935272 23 C 7.539002 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662082 11.190163 5.228134 6.633407 25 C 7.157688 5.454477 6.714498 4.048694 2.101158 26 C 4.723068 8.749542 12.494550 6.593812 7.748181 27 C 4.999943 8.098438 11.140214 4.952837 6.723814 28 C 6.100916 10.027619 13.602967 7.517207 8.763926 29 C 6.319804 9.462947 12.364859 6.121699 7.869133 30 C 6.794744 10.355749 13.551144 7.320418 8.824498 31 C 8.222122 11.748176 14.813842 8.545962 10.059207 32 H 2.777828 2.337519 6.100901 3.316668 4.136328 33 H 3.336394 3.898429 7.469127 2.614737 2.077559 34 H 3.494549 2.318494 6.360158 3.368797 2.063775 35 H 4.399908 4.957092 6.961674 2.559200 5.236026 36 H 4.789100 3.900670 5.475132 3.133799 5.219712 37 H 3.803853 4.596726 7.096055 3.870724 5.975625 38 H 5.272807 4.631058 6.426117 0.978401 2.457003 39 H 6.527063 4.507281 4.507533 2.343996 3.879217 40 H 6.968396 2.577447 2.617571 5.860240 5.266692 41 H 8.409084 5.207398 2.604805 4.775309 5.486934 42 H 5.952700 3.520408 6.183570 4.903521 2.135514 43 H 2.455644 6.854541 11.166309 6.236316 6.769761 44 H 8.089646 6.457824 7.224918 4.645729 3.142791 45 H 4.451920 8.718824 12.727471 7.086852 7.985307 46 H 4.934439 7.488803 10.225058 4.035438 6.088488 47 H 6.797087 10.879880 14.592183 8.552201 9.659585 48 H 7.142883 9.942739 12.487375 6.276618 8.179903 6 7 8 9 10 6 N 0.000000 7 N 5.101400 0.000000 8 N 6.975150 2.262437 0.000000 9 N 7.636477 10.689600 12.667258 0.000000 10 C 3.249808 3.008337 4.536138 10.423468 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594119 2.448692 3.626180 10.459671 1.555469 13 C 4.698938 3.474846 4.471564 11.875823 1.542525 14 C 3.052689 5.432882 7.086077 10.151979 2.572105 15 C 1.300023 4.923100 6.533938 8.898618 2.579059 16 C 5.544692 4.371018 4.767813 12.973231 2.584760 17 C 5.536487 3.757055 4.790445 12.280724 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879823 5.300514 5.331864 14.276549 3.879302 20 C 6.874023 4.792006 5.348437 13.640014 3.858987 21 C 6.070812 2.209495 1.328079 12.276152 3.633225 22 C 2.321378 6.534360 8.006446 7.792663 4.860396 23 C 7.429761 5.449906 5.579778 14.555909 4.346145 24 C 2.464456 6.721110 8.614933 5.408936 5.583238 25 C 6.411348 1.326979 1.359067 11.711029 4.165222 26 C 3.758703 7.884857 9.662397 4.843260 6.870388 27 C 2.843820 6.537420 8.613798 4.844121 5.649955 28 C 4.896258 8.738857 10.580907 3.518766 7.971299 29 C 4.232071 7.539932 9.628797 3.519030 6.942430 30 C 5.092865 8.590593 10.571749 2.595952 8.009744 31 C 6.490319 9.718404 11.702509 1.164495 9.328611 32 H 3.335617 5.005933 6.148949 10.970478 2.149311 33 H 2.967026 2.749255 4.169528 9.485242 2.168114 34 H 4.085663 3.319476 3.931720 11.152582 2.198919 35 H 2.834876 5.341140 7.232005 9.379009 2.853476 36 H 4.090502 5.570125 7.054977 11.122002 2.787635 37 H 3.281483 6.433138 8.042092 10.193243 3.518983 38 H 3.805240 1.944294 4.082358 9.748336 1.947732 39 H 5.318956 3.593278 5.007719 11.589297 2.725903 40 H 7.606483 6.136588 5.891273 15.110654 4.740153 41 H 7.619196 5.362932 5.929017 14.056145 4.728903 42 H 6.426105 3.239006 2.155242 12.889652 4.038683 43 H 3.364639 7.402653 8.758749 7.761485 5.882706 44 H 7.113781 2.106051 2.154526 11.860947 5.001761 45 H 4.121753 8.287935 9.905942 5.643001 7.159220 46 H 2.464445 5.817097 7.978883 5.660436 4.876744 47 H 5.861644 9.677329 11.439154 3.502133 8.946677 48 H 4.859227 7.683628 9.834805 3.502680 7.269003 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656067 1.400565 3.660211 4.953213 18 C 3.694943 4.487155 5.952268 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206788 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642374 6.243935 4.770236 2.452317 23 C 5.093896 5.107522 2.803675 5.201036 6.559837 24 C 4.962681 5.601882 7.088239 5.365009 3.598152 25 C 5.687583 3.498768 4.298586 6.632360 6.185607 26 C 6.197921 6.732962 8.383778 6.649138 4.749561 27 C 5.245096 5.861609 7.107491 5.410700 4.137964 28 C 7.392079 7.861391 9.489657 7.728624 5.999406 29 C 6.610350 7.126497 8.378394 6.688087 5.526366 30 C 7.576723 8.040691 9.494701 7.752542 6.331650 31 C 8.953670 9.362865 10.795437 9.062196 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561192 1.090703 2.764449 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791045 3.890228 2.135176 3.684105 4.987624 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656368 5.730187 3.432540 5.424088 7.066325 42 H 5.137706 2.884435 3.975276 6.451727 5.662779 43 H 4.967903 5.528040 7.248566 5.805888 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385583 6.903143 8.649355 6.958097 4.881144 46 H 4.593944 5.274856 6.268529 4.647349 3.731638 47 H 8.330751 8.757223 10.470486 8.704736 6.895200 48 H 7.070959 7.560085 8.627194 7.013266 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871038 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206844 2.430569 0.000000 21 C 3.832085 4.349219 6.861372 4.598542 5.043230 22 C 6.704295 7.352478 1.374921 8.056579 8.617561 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955904 7.851918 1.474285 9.310770 9.222852 25 C 4.978083 4.408600 7.281944 5.662865 5.154002 26 C 9.169236 9.211020 2.517348 10.538377 10.579028 27 C 8.161725 7.638559 2.491415 9.467870 9.012996 28 C 10.367361 10.208175 3.789828 11.729595 11.589788 29 C 9.484246 8.808606 3.773571 10.773961 10.173592 30 C 10.516519 10.035359 4.287111 11.844529 11.413351 31 C 11.863853 11.254832 5.718553 13.177841 12.623707 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513164 3.658512 5.485825 5.770673 34 H 2.899335 4.129723 4.835018 4.175126 5.123617 35 H 4.565862 3.870085 4.130807 5.586938 5.018536 36 H 3.364180 3.039683 5.372623 4.150025 3.879144 37 H 4.544975 4.663374 4.312737 5.510038 5.607842 38 H 4.046092 2.921242 4.972919 5.106103 4.246201 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757396 4.831626 7.138666 4.449611 5.403053 43 H 7.626243 8.394176 2.219619 8.966841 9.645516 44 H 5.868387 4.968205 7.983513 6.453461 5.624226 45 H 9.290548 9.600122 2.749768 10.661800 10.942195 46 H 7.405687 6.685370 2.681141 8.666956 8.047772 47 H 11.295347 11.235318 4.663571 12.666283 12.615759 48 H 9.823622 8.890887 4.640233 11.059339 10.223366 21 22 23 24 25 21 C 0.000000 22 C 6.943385 0.000000 23 C 5.129815 8.900040 0.000000 24 C 7.838364 2.544364 9.852562 0.000000 25 C 2.099205 7.726609 5.714579 7.954446 0.000000 26 C 8.875994 3.033854 11.155526 1.407329 9.063077 27 C 8.001326 3.787498 9.818288 1.406721 7.761710 28 C 9.906689 4.420289 12.263368 2.432160 9.877614 29 C 9.128269 4.971501 11.055317 2.432748 8.693535 30 C 10.027836 5.233394 12.225437 2.812985 9.715161 31 C 11.249140 6.641118 13.498499 4.244442 10.784201 32 H 4.989923 4.226915 4.861252 5.705583 6.084157 33 H 3.204467 3.880123 6.150095 4.678775 3.884432 34 H 2.655006 4.679451 5.113997 6.091714 4.152822 35 H 6.455659 4.891439 5.748317 4.940953 6.582762 36 H 6.208041 5.794528 4.341354 6.430628 6.653091 37 H 7.054627 4.629031 5.957214 5.383759 7.647086 38 H 3.702217 5.725637 5.152440 5.656187 3.169583 39 H 4.720126 7.344016 3.376327 7.484930 4.333934 40 H 5.113189 8.550852 2.165306 10.020335 6.412800 41 H 5.821035 9.491563 2.147126 9.899204 5.615814 42 H 1.080712 7.014870 5.213963 8.232224 3.158063 43 H 7.691068 1.079840 9.873248 2.951857 8.542324 44 H 3.144080 8.542267 6.316884 8.513564 1.081195 45 H 9.028861 2.735595 11.396894 2.167921 9.443054 46 H 7.408236 4.055290 8.919077 2.150478 7.064554 47 H 10.753202 5.077763 13.250780 3.414148 10.783685 48 H 9.452394 5.912824 11.209037 3.415005 8.791335 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161178 8.101646 7.543432 8.420628 33 H 5.753393 4.996660 6.856558 6.232990 7.070514 34 H 7.117489 6.553291 8.336182 7.858583 8.671304 35 H 6.285727 4.731322 7.230796 5.922868 7.081810 36 H 7.731091 6.403111 8.795950 7.649485 8.767248 37 H 6.553353 5.577581 7.656640 6.836411 7.786907 38 H 6.978581 5.313204 7.832464 6.386273 7.580583 39 H 8.873555 7.092484 9.763121 8.170051 9.456363 40 H 11.188965 10.286263 12.429138 11.619895 12.634273 41 H 11.280951 9.559416 12.219586 10.643032 11.935781 42 H 9.202462 8.555640 10.313765 9.739144 10.565336 43 H 2.923092 4.331292 4.262425 5.333450 5.311662 44 H 9.619045 8.171104 10.320228 8.979591 10.031938 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388691 3.254060 0.000000 34 H 10.032376 2.624855 1.777951 0.000000 35 H 8.326783 3.063759 4.292657 4.775904 0.000000 36 H 10.050965 2.499848 4.737042 4.549335 1.775347 37 H 9.100864 2.477795 4.869345 4.902252 1.773624 38 H 8.747123 4.050809 2.622791 3.475662 3.514579 39 H 10.606969 4.337894 4.556502 4.591381 3.577390 40 H 13.994424 4.506911 6.160132 4.655470 6.452713 41 H 13.083766 5.824425 6.625309 6.122561 5.582430 42 H 11.833089 4.954414 3.585637 2.555268 6.887907 43 H 6.648870 5.159642 4.729061 5.470223 5.943575 44 H 11.002441 7.017003 4.781248 5.205418 7.182525 45 H 4.589098 6.864599 5.939034 7.127619 6.753787 46 H 4.603560 5.596210 4.531632 6.060875 3.866296 47 H 2.682171 8.978480 7.733206 9.167226 8.252422 48 H 2.681942 8.070513 6.732344 8.385609 6.132748 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204980 4.743475 2.432441 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553093 6.318530 4.793018 2.499071 4.304686 42 H 6.468371 7.230145 4.530892 5.380098 4.748424 43 H 6.824782 5.582167 6.726582 8.406963 9.393181 44 H 7.344267 8.397224 3.696190 4.729222 7.238662 45 H 8.043383 6.772365 7.496479 9.374171 11.223475 46 H 5.569970 4.956311 4.421200 6.082901 9.538020 47 H 9.782913 8.574566 8.855648 10.817107 13.327645 48 H 7.892337 7.242887 6.477872 8.146311 11.963411 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691189 0.000000 44 H 5.900961 4.174075 9.359443 0.000000 45 H 11.715397 9.233305 2.257578 10.081103 0.000000 46 H 8.547008 8.025095 4.805808 7.450659 4.302910 47 H 13.267596 11.113139 4.708484 11.232183 2.452896 48 H 10.589165 10.151766 6.355259 8.959565 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620737 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2279916910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000727 -0.000003308 -0.000002402 2 9 0.000000404 -0.000002842 -0.000000928 3 9 -0.000000161 0.000000817 -0.000000232 4 8 -0.000000242 0.000001556 0.000000651 5 7 -0.000000229 -0.000001409 0.000003442 6 7 0.000000289 -0.000000088 -0.000001537 7 7 -0.000000531 0.000000186 0.000004212 8 7 -0.000000369 -0.000001502 0.000005629 9 7 -0.000000379 0.000003479 -0.000000019 10 6 -0.000000127 -0.000000057 0.000000107 11 6 0.000000248 -0.000000496 -0.000001844 12 6 0.000000005 -0.000001517 0.000001418 13 6 -0.000000132 0.000000104 0.000000114 14 6 0.000000196 0.000001101 -0.000003111 15 6 0.000000215 -0.000001162 -0.000001725 16 6 0.000000231 -0.000001210 -0.000000492 17 6 -0.000000121 0.000001823 0.000000515 18 6 0.000000367 -0.000001036 -0.000001529 19 6 0.000000360 -0.000001037 -0.000000426 20 6 -0.000000318 0.000002089 0.000000199 21 6 -0.000000027 -0.000002381 0.000004091 22 6 0.000000596 -0.000002784 -0.000002177 23 6 -0.000000089 0.000000579 0.000000002 24 6 0.000000139 -0.000000090 -0.000001296 25 6 -0.000000802 0.000000321 0.000005626 26 6 0.000000274 -0.000000918 -0.000001537 27 6 -0.000000125 0.000001681 -0.000000710 28 6 0.000000113 -0.000000033 -0.000001119 29 6 -0.000000336 0.000002603 -0.000000446 30 6 -0.000000128 0.000001750 -0.000000590 31 6 -0.000000350 0.000002699 -0.000000259 32 1 0.000000485 -0.000001596 -0.000002317 33 1 0.000000049 -0.000001639 0.000001551 34 1 0.000000268 -0.000002842 0.000000954 35 1 0.000000029 0.000002233 -0.000002712 36 1 0.000000168 0.000001515 -0.000003190 37 1 0.000000413 0.000000709 -0.000004474 38 1 -0.000000428 0.000001613 0.000001921 39 1 -0.000000442 0.000002948 0.000000659 40 1 0.000000361 -0.000002175 -0.000000865 41 1 -0.000000501 0.000003359 0.000000542 42 1 0.000000042 -0.000003591 0.000003800 43 1 0.000000682 -0.000003811 -0.000002331 44 1 -0.000000866 0.000001000 0.000006706 45 1 0.000000531 -0.000002293 -0.000001932 46 1 -0.000000220 0.000002346 -0.000000596 47 1 0.000000225 -0.000000686 -0.000001336 48 1 -0.000000494 0.000003992 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001814 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 0.000000042 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 4.09D-12 DEPred=-3.09D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00240 0.00300 0.00329 0.00532 Eigenvalues --- 0.00702 0.00965 0.01405 0.01428 0.01475 Eigenvalues --- 0.01749 0.01762 0.01939 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02124 0.02132 Eigenvalues --- 0.02138 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02406 Eigenvalues --- 0.02446 0.02653 0.02932 0.03761 0.04574 Eigenvalues --- 0.04806 0.04920 0.05344 0.05505 0.05617 Eigenvalues --- 0.05624 0.05827 0.05887 0.06556 0.07175 Eigenvalues --- 0.07936 0.08299 0.08390 0.09408 0.12607 Eigenvalues --- 0.13939 0.14914 0.15580 0.15988 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16029 Eigenvalues --- 0.16046 0.16086 0.16119 0.16421 0.17095 Eigenvalues --- 0.17793 0.18900 0.19514 0.20157 0.21979 Eigenvalues --- 0.22438 0.22753 0.23063 0.23991 0.24009 Eigenvalues --- 0.24205 0.24369 0.24875 0.24978 0.25012 Eigenvalues --- 0.25099 0.25608 0.25785 0.26209 0.26423 Eigenvalues --- 0.27906 0.28312 0.28891 0.29137 0.30645 Eigenvalues --- 0.31259 0.31885 0.33035 0.34366 0.34436 Eigenvalues --- 0.34545 0.34672 0.34729 0.34854 0.35139 Eigenvalues --- 0.35353 0.35435 0.35464 0.35539 0.35628 Eigenvalues --- 0.35670 0.35695 0.35796 0.35976 0.36151 Eigenvalues --- 0.36227 0.40744 0.41225 0.41415 0.41527 Eigenvalues --- 0.42106 0.42671 0.44067 0.44266 0.45271 Eigenvalues --- 0.45689 0.46268 0.46374 0.46946 0.47121 Eigenvalues --- 0.47201 0.48196 0.48741 0.49591 0.50774 Eigenvalues --- 0.51305 0.53042 0.53715 0.55256 0.59611 Eigenvalues --- 0.62166 0.63543 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.02319731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22371 0.77629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 -0.00000 0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 A15 1.94557 0.00000 0.00000 -0.00000 0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 -0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 -0.00000 0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 -0.00000 0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92870 A31 1.93231 0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 -0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09023 -0.00000 -0.00000 0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 -0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 A49 2.11151 0.00000 0.00000 -0.00000 0.00000 2.11151 A50 2.12531 -0.00000 -0.00000 0.00000 -0.00000 2.12531 A51 2.06725 -0.00000 -0.00000 0.00000 -0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 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0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.322225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779743 2.571922 2 9 0 -3.577714 -1.139365 1.743049 3 9 0 -7.049496 -1.127892 -1.420571 4 8 0 -0.882474 0.274253 -1.279846 5 7 0 -2.122199 2.064595 0.712244 6 7 0 1.551518 -1.020710 0.240349 7 7 0 -1.799299 2.770918 -0.407645 8 7 0 -3.447526 3.818520 0.734502 9 7 0 8.667940 0.997606 -1.656680 10 6 0 -1.573667 -0.217526 -0.146144 11 6 0 -0.893198 -1.575573 0.259531 12 6 0 -1.443137 0.809673 1.014592 13 6 0 -3.058500 -0.466907 -0.481499 14 6 0 -0.817705 -2.546645 -0.933196 15 6 0 0.479842 -1.401611 0.870021 16 6 0 -3.987539 -0.910936 0.464911 17 6 0 -3.547697 -0.259348 -1.777333 18 6 0 2.666004 -0.992337 1.062353 19 6 0 -5.327031 -1.140647 0.184139 20 6 0 -4.884639 -0.475760 -2.111483 21 6 0 -3.105093 2.705776 1.373514 22 6 0 2.426252 -1.373272 2.361512 23 6 0 -5.752017 -0.913006 -1.119118 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625343 3.807702 -0.347609 26 6 0 5.140645 -0.577342 1.264775 27 6 0 4.032748 -0.150708 -0.843118 28 6 0 6.350614 -0.175399 0.717299 29 6 0 5.237981 0.253205 -1.402073 30 6 0 6.408461 0.244210 -0.624151 31 6 0 7.654369 0.659519 -1.193626 32 1 0 -1.532752 -2.017325 1.027988 33 1 0 -0.384683 1.023922 1.175159 34 1 0 -1.874320 0.421576 1.936258 35 1 0 -0.168714 -2.145036 -1.712396 36 1 0 -1.810742 -2.717952 -1.355514 37 1 0 -0.414584 -3.508329 -0.604822 38 1 0 -1.072681 1.231617 -1.347251 39 1 0 -2.850941 0.074000 -2.536569 40 1 0 -6.007274 -1.483041 0.954153 41 1 0 -5.250567 -0.311578 -3.118363 42 1 0 -3.526910 2.336732 2.297535 43 1 0 3.115759 -1.435860 3.190196 44 1 0 -2.626824 4.576625 -1.107700 45 1 0 5.120060 -0.901019 2.299484 46 1 0 3.128110 -0.144022 -1.438714 47 1 0 7.251992 -0.185351 1.320003 48 1 0 5.279269 0.576261 -2.436520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466501 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154496 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148370 4.820579 7 N 6.013155 4.804014 6.617500 2.799043 1.362831 8 N 7.242622 5.061100 6.487335 4.816526 2.198463 9 N 9.384204 12.887235 15.862260 9.585178 11.098530 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868620 12 C 3.742037 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921291 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874812 3.047351 4.337060 16 C 5.270073 1.361533 3.602457 3.753702 3.520575 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282434 10.028671 4.436422 5.691598 19 C 6.573695 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696586 21 C 6.043820 3.891662 6.169460 4.229972 1.347023 22 C 1.723889 6.040266 10.205595 5.188593 5.935269 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190164 5.228135 6.633409 25 C 7.157684 5.454478 6.714497 4.048694 2.101158 26 C 4.723068 8.749537 12.494548 6.593805 7.748162 27 C 4.999943 8.098446 11.140219 4.952851 6.723845 28 C 6.100916 10.027616 13.602966 7.517202 8.763912 29 C 6.319804 9.462955 12.364865 6.121712 7.869163 30 C 6.794745 10.355752 13.551146 7.320421 8.824506 31 C 8.222122 11.748179 14.813844 8.545966 10.059217 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336390 3.898430 7.469127 2.614737 2.077559 34 H 3.494545 2.318494 6.360158 3.368797 2.063775 35 H 4.399910 4.957091 6.961674 2.559201 5.236027 36 H 4.789101 3.900669 5.475132 3.133800 5.219712 37 H 3.803857 4.596725 7.096055 3.870724 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968395 2.577447 2.617571 5.860240 5.266692 41 H 8.409083 5.207398 2.604805 4.775309 5.486933 42 H 5.952694 3.520409 6.183570 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236315 6.769759 44 H 8.089642 6.457824 7.224917 4.645729 3.142791 45 H 4.451921 8.718813 12.727466 7.086839 7.985269 46 H 4.934440 7.488818 10.225067 4.035465 6.088543 47 H 6.797086 10.879873 14.592179 8.552192 9.659559 48 H 7.142883 9.942752 12.487383 6.276637 8.179950 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689613 12.667273 0.000000 10 C 3.249809 3.008337 4.536138 10.423472 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459679 1.555469 13 C 4.698939 3.474846 4.471564 11.875826 1.542525 14 C 3.052688 5.432882 7.086078 10.151976 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544693 4.371018 4.767813 12.973235 2.584760 17 C 5.536488 3.757054 4.790444 12.280727 2.561117 18 C 1.385126 6.021786 7.786339 6.883040 4.476115 19 C 6.879824 5.300513 5.331864 14.276552 3.879301 20 C 6.874024 4.792004 5.348436 13.640017 3.858987 21 C 6.070814 2.209495 1.328079 12.276165 3.633225 22 C 2.321378 6.534357 8.006443 7.792663 4.860395 23 C 7.429762 5.449905 5.579778 14.555911 4.346145 24 C 2.464456 6.721113 8.614936 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711044 4.165222 26 C 3.758704 7.884837 9.662374 4.843260 6.870381 27 C 2.843819 6.537454 8.613835 4.844121 5.649967 28 C 4.896259 8.738842 10.580889 3.518766 7.971294 29 C 4.232071 7.539966 9.628834 3.519030 6.942442 30 C 5.092866 8.590603 10.571760 2.595952 8.009748 31 C 6.490319 9.718416 11.702522 1.164495 9.328615 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967029 2.749255 4.169527 9.485251 2.168114 34 H 4.085665 3.319476 3.931720 11.152590 2.198919 35 H 2.834875 5.341141 7.232006 9.379006 2.853477 36 H 4.090502 5.570124 7.054976 11.121999 2.787635 37 H 3.281481 6.433138 8.042092 10.193237 3.518983 38 H 3.805242 1.944295 4.082358 9.748344 1.947732 39 H 5.318957 3.593276 5.007719 11.589300 2.725903 40 H 7.606484 6.136588 5.891273 15.110657 4.740153 41 H 7.619197 5.362930 5.929016 14.056148 4.728903 42 H 6.426107 3.239005 2.155242 12.889664 4.038683 43 H 3.364639 7.402651 8.758747 7.761486 5.882705 44 H 7.113784 2.106051 2.154526 11.860963 5.001761 45 H 4.121755 8.287895 9.905894 5.643001 7.159207 46 H 2.464443 5.817159 7.978947 5.660436 4.876766 47 H 5.861645 9.677302 11.439120 3.502133 8.946669 48 H 4.859226 7.683683 9.834865 3.502681 7.269020 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656067 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642372 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601885 7.088240 5.365009 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197922 6.732948 8.383773 6.649148 4.749561 27 C 5.245095 5.861633 7.107500 5.410687 4.137964 28 C 7.392080 7.861380 9.489653 7.728631 5.999406 29 C 6.610350 7.126519 8.378402 6.688075 5.526366 30 C 7.576723 8.040698 9.494704 7.752539 6.331650 31 C 8.953670 9.362873 10.795440 9.062194 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217928 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424088 7.066326 42 H 5.137706 2.884434 3.975277 6.451727 5.662779 43 H 4.967903 5.528038 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385586 6.903113 8.649345 6.958116 4.881146 46 H 4.593942 5.274898 6.268546 4.647323 3.731637 47 H 8.330753 8.757204 10.470479 8.704748 6.895200 48 H 7.070957 7.560119 8.627207 7.013246 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871038 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349218 6.861372 4.598542 5.043229 22 C 6.704294 7.352478 1.374921 8.056579 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955905 7.851919 1.474285 9.310771 9.222853 25 C 4.978083 4.408599 7.281945 5.662864 5.154000 26 C 9.169231 9.211016 2.517348 10.538374 10.579024 27 C 8.161733 7.638567 2.491415 9.467877 9.013002 28 C 10.367358 10.208172 3.789828 11.729592 11.589786 29 C 9.484254 8.808613 3.773571 10.773967 10.173598 30 C 10.516522 10.035361 4.287111 11.844532 11.413353 31 C 11.863856 11.254834 5.718553 13.177844 12.623709 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658513 5.485825 5.770673 34 H 2.899335 4.129723 4.835018 4.175126 5.123617 35 H 4.565862 3.870085 4.130808 5.586938 5.018536 36 H 3.364179 3.039684 5.372624 4.150025 3.879144 37 H 4.544974 4.663374 4.312738 5.510038 5.607843 38 H 4.046092 2.921241 4.972920 5.106102 4.246200 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831626 7.138666 4.449611 5.403053 43 H 7.626242 8.394175 2.219619 8.966841 9.645516 44 H 5.868387 4.968204 7.983513 6.453461 5.624224 45 H 9.290539 9.600114 2.749768 10.661793 10.942189 46 H 7.405701 6.685384 2.681141 8.666967 8.047784 47 H 11.295340 11.235312 4.663571 12.666278 12.615754 48 H 9.823634 8.890900 4.640233 11.059350 10.223377 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129815 8.900040 0.000000 24 C 7.838367 2.544364 9.852563 0.000000 25 C 2.099205 7.726606 5.714578 7.954449 0.000000 26 C 8.875972 3.033854 11.155523 1.407329 9.063055 27 C 8.001358 3.787499 9.818294 1.406721 7.761747 28 C 9.906674 4.420289 12.263366 2.432160 9.877597 29 C 9.128301 4.971502 11.055323 2.432748 8.693573 30 C 10.027845 5.233395 12.225439 2.812985 9.715172 31 C 11.249151 6.641118 13.498502 4.244442 10.784214 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880120 6.150095 4.678778 3.884432 34 H 2.655005 4.679449 5.113997 6.091716 4.152822 35 H 6.455659 4.891441 5.748317 4.940953 6.582762 36 H 6.208041 5.794529 4.341354 6.430628 6.653091 37 H 7.054627 4.629034 5.957214 5.383758 7.647086 38 H 3.702217 5.725636 5.152440 5.656189 3.169584 39 H 4.720126 7.344015 3.376327 7.484931 4.333933 40 H 5.113189 8.550851 2.165306 10.020336 6.412800 41 H 5.821034 9.491563 2.147126 9.899205 5.615812 42 H 1.080712 7.014867 5.213963 8.232227 3.158063 43 H 7.691065 1.079840 9.873247 2.951858 8.542322 44 H 3.144079 8.542264 6.316882 8.513568 1.081195 45 H 9.028817 2.735594 11.396887 2.167921 9.443010 46 H 7.408293 4.055291 8.919088 2.150477 7.064620 47 H 10.753171 5.077762 13.250775 3.414148 10.783652 48 H 9.452445 5.912825 11.209047 3.415005 8.791397 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101647 7.543430 8.420628 33 H 5.753375 4.996688 6.856546 6.233016 7.070521 34 H 7.117476 6.553312 8.336173 7.858603 8.671310 35 H 6.285738 4.731308 7.230803 5.922855 7.081808 36 H 7.731100 6.403099 8.795957 7.649474 8.767246 37 H 6.553369 5.577559 7.656652 6.836391 7.786903 38 H 6.978570 5.313227 7.832456 6.386294 7.580589 39 H 8.873551 7.092493 9.763118 8.170059 9.456366 40 H 11.188962 10.286269 12.429135 11.619902 12.634275 41 H 11.280949 9.559422 12.219584 10.643038 11.935783 42 H 9.202442 8.555670 10.313749 9.739174 10.565344 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619022 8.171143 10.320210 8.979631 10.031950 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388700 3.254060 0.000000 34 H 10.032382 2.624854 1.777951 0.000000 35 H 8.326780 3.063759 4.292657 4.775905 0.000000 36 H 10.050963 2.499848 4.737043 4.549335 1.775347 37 H 9.100859 2.477795 4.869346 4.902252 1.773624 38 H 8.747131 4.050809 2.622791 3.475662 3.514580 39 H 10.606973 4.337895 4.556501 4.591381 3.577391 40 H 13.994427 4.506911 6.160132 4.655470 6.452713 41 H 13.083768 5.824426 6.625308 6.122561 5.582431 42 H 11.833099 4.954414 3.585636 2.555268 6.887907 43 H 6.648871 5.159642 4.729059 5.470221 5.943576 44 H 11.002456 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864602 5.938999 7.127591 6.753806 46 H 4.603560 5.596207 4.531682 6.060912 3.866265 47 H 2.682171 8.978482 7.733184 9.167208 8.252435 48 H 2.681942 8.070511 6.732382 8.385640 6.132726 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743476 2.432440 0.000000 40 H 4.946761 6.149015 6.084080 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530892 5.380097 4.748425 43 H 6.824782 5.582169 6.726581 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729220 7.238662 45 H 8.043400 6.772396 7.496457 9.374164 11.223468 46 H 5.569947 4.956271 4.421244 6.082917 9.538031 47 H 9.782925 8.574585 8.855633 10.817101 13.327639 48 H 7.892318 7.242855 6.477906 8.146324 11.963421 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900959 4.174075 9.359441 0.000000 45 H 11.715392 9.233262 2.257575 10.081057 0.000000 46 H 8.547018 8.025147 4.805810 7.450728 4.302911 47 H 13.267592 11.113110 4.708484 11.232149 2.452896 48 H 10.589174 10.151814 6.355261 8.959631 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278202237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2315 2059. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000689 -0.000003319 -0.000002383 2 9 0.000000447 -0.000002865 -0.000000801 3 9 -0.000000080 0.000000825 -0.000000199 4 8 -0.000000262 0.000001559 0.000000642 5 7 -0.000000119 -0.000001322 0.000003185 6 7 0.000000199 -0.000000099 -0.000001500 7 7 -0.000000540 0.000000261 0.000004174 8 7 -0.000000442 -0.000001474 0.000005724 9 7 -0.000000409 0.000003477 -0.000000006 10 6 -0.000000008 -0.000000054 0.000000095 11 6 0.000000272 -0.000000499 -0.000001819 12 6 0.000000028 -0.000001576 0.000001445 13 6 -0.000000017 0.000000168 0.000000018 14 6 0.000000204 0.000001102 -0.000003113 15 6 0.000000308 -0.000001116 -0.000001798 16 6 0.000000200 -0.000001230 -0.000000417 17 6 -0.000000282 0.000001818 0.000000362 18 6 0.000000319 -0.000001044 -0.000001614 19 6 0.000000189 -0.000001052 -0.000000504 20 6 -0.000000293 0.000002065 0.000000314 21 6 -0.000000193 -0.000002293 0.000004224 22 6 0.000000593 -0.000002791 -0.000002117 23 6 -0.000000062 0.000000621 -0.000000140 24 6 0.000000149 -0.000000095 -0.000001300 25 6 -0.000000646 0.000000068 0.000005625 26 6 0.000000306 -0.000000933 -0.000001508 27 6 -0.000000115 0.000001708 -0.000000754 28 6 0.000000138 -0.000000021 -0.000001214 29 6 -0.000000257 0.000002623 -0.000000389 30 6 -0.000000138 0.000001757 -0.000000612 31 6 -0.000000385 0.000002679 -0.000000239 32 1 0.000000458 -0.000001608 -0.000002305 33 1 0.000000034 -0.000001639 0.000001549 34 1 0.000000246 -0.000002867 0.000000997 35 1 0.000000026 0.000002236 -0.000002708 36 1 0.000000160 0.000001514 -0.000003192 37 1 0.000000409 0.000000720 -0.000004472 38 1 -0.000000421 0.000001611 0.000001938 39 1 -0.000000444 0.000002932 0.000000698 40 1 0.000000369 -0.000002177 -0.000000842 41 1 -0.000000483 0.000003350 0.000000586 42 1 0.000000021 -0.000003606 0.000003840 43 1 0.000000728 -0.000003799 -0.000002309 44 1 -0.000000877 0.000001052 0.000006666 45 1 0.000000501 -0.000002322 -0.000001919 46 1 -0.000000234 0.000002359 -0.000000589 47 1 0.000000223 -0.000000703 -0.000001332 48 1 -0.000000508 0.000004001 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006666 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -1.68D-11 DEPred=-1.32D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00239 0.00281 0.00329 0.00526 Eigenvalues --- 0.00703 0.00964 0.01402 0.01434 0.01478 Eigenvalues --- 0.01748 0.01768 0.01943 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02124 0.02132 Eigenvalues --- 0.02138 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02405 Eigenvalues --- 0.02446 0.02647 0.02937 0.03763 0.04549 Eigenvalues --- 0.04810 0.04911 0.05341 0.05503 0.05598 Eigenvalues --- 0.05624 0.05819 0.05889 0.06557 0.07174 Eigenvalues --- 0.07976 0.08296 0.08393 0.09408 0.12549 Eigenvalues --- 0.13975 0.14841 0.15536 0.15987 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16030 Eigenvalues --- 0.16052 0.16083 0.16121 0.16430 0.17113 Eigenvalues --- 0.17787 0.18887 0.19485 0.20162 0.21979 Eigenvalues --- 0.22438 0.22755 0.22996 0.23959 0.23999 Eigenvalues --- 0.24214 0.24362 0.24878 0.24963 0.25003 Eigenvalues --- 0.25099 0.25606 0.25785 0.26195 0.26428 Eigenvalues --- 0.27896 0.28341 0.28887 0.29149 0.30614 Eigenvalues --- 0.31320 0.31944 0.33389 0.34340 0.34436 Eigenvalues --- 0.34547 0.34687 0.34726 0.34857 0.35142 Eigenvalues --- 0.35372 0.35435 0.35463 0.35540 0.35625 Eigenvalues --- 0.35670 0.35694 0.35830 0.35986 0.36165 Eigenvalues --- 0.36336 0.40726 0.41201 0.41418 0.41513 Eigenvalues --- 0.42114 0.42665 0.43992 0.44436 0.45309 Eigenvalues --- 0.45671 0.46262 0.46362 0.46993 0.47122 Eigenvalues --- 0.47213 0.48201 0.48758 0.49587 0.50623 Eigenvalues --- 0.51295 0.53039 0.53723 0.55245 0.59662 Eigenvalues --- 0.62320 0.63673 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.36325159D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89997 0.10003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 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-3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D115 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.831913D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779740 2.571923 2 9 0 -3.577714 -1.139365 1.743049 3 9 0 -7.049496 -1.127893 -1.420573 4 8 0 -0.882473 0.274253 -1.279845 5 7 0 -2.122200 2.064596 0.712244 6 7 0 1.551518 -1.020709 0.240350 7 7 0 -1.799300 2.770919 -0.407645 8 7 0 -3.447528 3.818519 0.734500 9 7 0 8.667940 0.997604 -1.656681 10 6 0 -1.573667 -0.217526 -0.146144 11 6 0 -0.893198 -1.575572 0.259532 12 6 0 -1.443138 0.809674 1.014592 13 6 0 -3.058500 -0.466907 -0.481498 14 6 0 -0.817705 -2.546645 -0.933195 15 6 0 0.479842 -1.401610 0.870022 16 6 0 -3.987539 -0.910936 0.464911 17 6 0 -3.547696 -0.259348 -1.777333 18 6 0 2.666004 -0.992336 1.062353 19 6 0 -5.327030 -1.140648 0.184138 20 6 0 -4.884639 -0.475761 -2.111484 21 6 0 -3.105095 2.705776 1.373513 22 6 0 2.426252 -1.373270 2.361513 23 6 0 -5.752016 -0.913007 -1.119118 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625344 3.807702 -0.347609 26 6 0 5.140646 -0.577346 1.264773 27 6 0 4.032748 -0.150704 -0.843117 28 6 0 6.350615 -0.175404 0.717297 29 6 0 5.237981 0.253208 -1.402072 30 6 0 6.408462 0.244209 -0.624151 31 6 0 7.654369 0.659517 -1.193627 32 1 0 -1.532752 -2.017324 1.027989 33 1 0 -0.384684 1.023923 1.175159 34 1 0 -1.874321 0.421577 1.936259 35 1 0 -0.168714 -2.145035 -1.712395 36 1 0 -1.810742 -2.717952 -1.355512 37 1 0 -0.414583 -3.508329 -0.604821 38 1 0 -1.072681 1.231618 -1.347251 39 1 0 -2.850941 0.074000 -2.536569 40 1 0 -6.007273 -1.483042 0.954153 41 1 0 -5.250566 -0.311579 -3.118363 42 1 0 -3.526913 2.336731 2.297534 43 1 0 3.115759 -1.435858 3.190197 44 1 0 -2.626825 4.576624 -1.107701 45 1 0 5.120062 -0.901026 2.299482 46 1 0 3.128109 -0.144015 -1.438712 47 1 0 7.251994 -0.185359 1.320000 48 1 0 5.279268 0.576267 -2.436518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466501 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154496 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148370 4.820580 7 N 6.013155 4.804015 6.617501 2.799043 1.362831 8 N 7.242622 5.061100 6.487334 4.816525 2.198463 9 N 9.384204 12.887236 15.862259 9.585178 11.098531 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868620 12 C 3.742037 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409805 2.842855 5.066825 15 C 1.766445 4.158691 7.874812 3.047351 4.337061 16 C 5.270073 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691599 19 C 6.573695 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696586 21 C 6.043820 3.891662 6.169459 4.229972 1.347023 22 C 1.723889 6.040266 10.205595 5.188592 5.935269 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190164 5.228135 6.633411 25 C 7.157683 5.454478 6.714497 4.048694 2.101158 26 C 4.723068 8.749538 12.494548 6.593806 7.748166 27 C 4.999943 8.098446 11.140219 4.952850 6.723844 28 C 6.100916 10.027617 13.602966 7.517203 8.763915 29 C 6.319804 9.462955 12.364864 6.121711 7.869163 30 C 6.794745 10.355752 13.551146 7.320421 8.824508 31 C 8.222122 11.748180 14.813844 8.545966 10.059219 32 H 2.777828 2.337518 6.100902 3.316668 4.136328 33 H 3.336389 3.898430 7.469127 2.614737 2.077559 34 H 3.494545 2.318495 6.360158 3.368797 2.063774 35 H 4.399910 4.957091 6.961673 2.559201 5.236027 36 H 4.789102 3.900668 5.475131 3.133800 5.219712 37 H 3.803857 4.596725 7.096054 3.870724 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968395 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604805 4.775309 5.486933 42 H 5.952695 3.520409 6.183569 4.903521 2.135514 43 H 2.455644 6.854541 11.166308 6.236315 6.769759 44 H 8.089641 6.457824 7.224917 4.645729 3.142791 45 H 4.451921 8.718815 12.727467 7.086840 7.985274 46 H 4.934439 7.488817 10.225066 4.035463 6.088540 47 H 6.797086 10.879875 14.592180 8.552193 9.659564 48 H 7.142883 9.942751 12.487382 6.276636 8.179948 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975154 2.262437 0.000000 9 N 7.636477 10.689614 12.667276 0.000000 10 C 3.249809 3.008337 4.536138 10.423472 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459681 1.555469 13 C 4.698939 3.474846 4.471563 11.875826 1.542525 14 C 3.052688 5.432882 7.086077 10.151975 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973235 2.584760 17 C 5.536488 3.757054 4.790443 12.280727 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476115 19 C 6.879824 5.300513 5.331863 14.276552 3.879301 20 C 6.874024 4.792005 5.348435 13.640016 3.858987 21 C 6.070815 2.209495 1.328079 12.276168 3.633225 22 C 2.321378 6.534357 8.006444 7.792663 4.860395 23 C 7.429762 5.449906 5.579777 14.555911 4.346145 24 C 2.464456 6.721114 8.614938 5.408936 5.583240 25 C 6.411352 1.326979 1.359067 11.711046 4.165222 26 C 3.758704 7.884841 9.662379 4.843260 6.870383 27 C 2.843819 6.537453 8.613834 4.844121 5.649967 28 C 4.896259 8.738846 10.580894 3.518766 7.971295 29 C 4.232071 7.539965 9.628834 3.519030 6.942441 30 C 5.092865 8.590604 10.571762 2.595952 8.009748 31 C 6.490319 9.718417 11.702525 1.164495 9.328616 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967030 2.749255 4.169528 9.485253 2.168114 34 H 4.085666 3.319476 3.931720 11.152591 2.198919 35 H 2.834875 5.341141 7.232005 9.379005 2.853477 36 H 4.090501 5.570125 7.054976 11.121998 2.787635 37 H 3.281481 6.433138 8.042091 10.193236 3.518983 38 H 3.805243 1.944295 4.082358 9.748344 1.947732 39 H 5.318957 3.593276 5.007717 11.589300 2.725903 40 H 7.606484 6.136588 5.891273 15.110657 4.740153 41 H 7.619197 5.362930 5.929015 14.056147 4.728903 42 H 6.426109 3.239005 2.155242 12.889667 4.038683 43 H 3.364639 7.402651 8.758748 7.761486 5.882705 44 H 7.113785 2.106051 2.154526 11.860966 5.001761 45 H 4.121754 8.287900 9.905901 5.643001 7.159209 46 H 2.464443 5.817156 7.978943 5.660436 4.876765 47 H 5.861645 9.677306 11.439127 3.502133 8.946670 48 H 4.859226 7.683680 9.834863 3.502681 7.269019 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487156 5.952269 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175838 5.475025 22 C 3.934209 4.642372 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601886 7.088240 5.365009 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197922 6.732951 8.383774 6.649147 4.749561 27 C 5.245095 5.861632 7.107500 5.410687 4.137964 28 C 7.392080 7.861383 9.489654 7.728630 5.999406 29 C 6.610350 7.126519 8.378402 6.688076 5.526366 30 C 7.576723 8.040699 9.494704 7.752539 6.331650 31 C 8.953670 9.362874 10.795440 9.062193 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217928 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424088 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967903 5.528038 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385586 6.903117 8.649347 6.958114 4.881146 46 H 4.593942 5.274896 6.268545 4.647325 3.731637 47 H 8.330753 8.757208 10.470480 8.704746 6.895200 48 H 7.070957 7.560118 8.627207 7.013247 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871038 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349217 6.861373 4.598542 5.043229 22 C 6.704294 7.352478 1.374921 8.056579 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955905 7.851919 1.474285 9.310771 9.222853 25 C 4.978083 4.408599 7.281946 5.662864 5.154000 26 C 9.169232 9.211017 2.517348 10.538374 10.579025 27 C 8.161733 7.638566 2.491415 9.467877 9.013002 28 C 10.367359 10.208173 3.789828 11.729593 11.589786 29 C 9.484254 8.808613 3.773571 10.773967 10.173598 30 C 10.516522 10.035361 4.287111 11.844532 11.413353 31 C 11.863856 11.254834 5.718553 13.177844 12.623709 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123617 35 H 4.565861 3.870085 4.130807 5.586937 5.018535 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544974 4.663374 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757396 4.831625 7.138668 4.449610 5.403052 43 H 7.626242 8.394175 2.219619 8.966841 9.645516 44 H 5.868387 4.968203 7.983514 6.453461 5.624224 45 H 9.290541 9.600115 2.749768 10.661794 10.942189 46 H 7.405700 6.685383 2.681141 8.666966 8.047782 47 H 11.295341 11.235313 4.663571 12.666279 12.615755 48 H 9.823633 8.890898 4.640233 11.059349 10.223375 21 22 23 24 25 21 C 0.000000 22 C 6.943383 0.000000 23 C 5.129814 8.900040 0.000000 24 C 7.838369 2.544364 9.852564 0.000000 25 C 2.099205 7.726606 5.714578 7.954451 0.000000 26 C 8.875977 3.033854 11.155523 1.407329 9.063059 27 C 8.001358 3.787499 9.818294 1.406721 7.761746 28 C 9.906678 4.420289 12.263367 2.432160 9.877601 29 C 9.128301 4.971501 11.055323 2.432748 8.693573 30 C 10.027848 5.233395 12.225439 2.812985 9.715174 31 C 11.249153 6.641118 13.498502 4.244442 10.784216 32 H 4.989922 4.226914 4.861253 5.705583 6.084156 33 H 3.204467 3.880120 6.150095 4.678780 3.884432 34 H 2.655005 4.679449 5.113997 6.091718 4.152822 35 H 6.455659 4.891441 5.748316 4.940953 6.582762 36 H 6.208040 5.794529 4.341354 6.430628 6.653091 37 H 7.054627 4.629034 5.957213 5.383757 7.647086 38 H 3.702216 5.725636 5.152440 5.656189 3.169583 39 H 4.720125 7.344015 3.376327 7.484931 4.333932 40 H 5.113189 8.550852 2.165306 10.020336 6.412800 41 H 5.821033 9.491563 2.147126 9.899204 5.615812 42 H 1.080712 7.014868 5.213962 8.232229 3.158063 43 H 7.691066 1.079840 9.873247 2.951858 8.542322 44 H 3.144079 8.542265 6.316882 8.513569 1.081195 45 H 9.028824 2.735594 11.396888 2.167921 9.443015 46 H 7.408290 4.055291 8.919087 2.150477 7.064616 47 H 10.753177 5.077762 13.250776 3.414148 10.783658 48 H 9.452444 5.912825 11.209046 3.415005 8.791394 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101647 7.543430 8.420628 33 H 5.753379 4.996688 6.856550 6.233016 7.070523 34 H 7.117479 6.553312 8.336176 7.858603 8.671311 35 H 6.285736 4.731308 7.230802 5.922856 7.081807 36 H 7.731099 6.403100 8.795956 7.649474 8.767246 37 H 6.553366 5.577560 7.656650 6.836391 7.786902 38 H 6.978571 5.313226 7.832458 6.386294 7.580590 39 H 8.873551 7.092492 9.763118 8.170058 9.456365 40 H 11.188963 10.286269 12.429136 11.619901 12.634275 41 H 11.280949 9.559421 12.219584 10.643038 11.935783 42 H 9.202446 8.555670 10.313754 9.739174 10.565347 43 H 2.923092 4.331294 4.262425 5.333451 5.311663 44 H 9.619026 8.171142 10.320215 8.979631 10.031952 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388701 3.254059 0.000000 34 H 10.032384 2.624854 1.777951 0.000000 35 H 8.326780 3.063759 4.292658 4.775905 0.000000 36 H 10.050962 2.499848 4.737043 4.549334 1.775347 37 H 9.100858 2.477795 4.869346 4.902252 1.773624 38 H 8.747131 4.050809 2.622791 3.475662 3.514580 39 H 10.606972 4.337895 4.556501 4.591381 3.577391 40 H 13.994427 4.506911 6.160132 4.655470 6.452712 41 H 13.083768 5.824426 6.625308 6.122561 5.582430 42 H 11.833102 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729059 5.470222 5.943577 44 H 11.002458 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864602 5.939003 7.127595 6.753804 46 H 4.603559 5.596207 4.531680 6.060910 3.866268 47 H 2.682171 8.978482 7.733188 9.167212 8.252433 48 H 2.681942 8.070511 6.732382 8.385639 6.132727 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743476 2.432440 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748424 43 H 6.824782 5.582169 6.726581 8.406963 9.393181 44 H 7.344267 8.397224 3.696190 4.729220 7.238662 45 H 8.043398 6.772392 7.496459 9.374164 11.223469 46 H 5.569948 4.956273 4.421241 6.082915 9.538030 47 H 9.782923 8.574582 8.855635 10.817101 13.327641 48 H 7.892319 7.242857 6.477904 8.146323 11.963420 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691188 0.000000 44 H 5.900958 4.174074 9.359441 0.000000 45 H 11.715392 9.233269 2.257576 10.081062 0.000000 46 H 8.547017 8.025145 4.805810 7.450724 4.302911 47 H 13.267592 11.113116 4.708484 11.232155 2.452896 48 H 10.589173 10.151813 6.355261 8.959628 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278105993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2539 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 325 218. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 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 0.000000660 -0.000003337 -0.000002358 2 9 0.000000470 -0.000002880 -0.000000727 3 9 -0.000000033 0.000000836 -0.000000179 4 8 -0.000000280 0.000001546 0.000000634 5 7 -0.000000087 -0.000001219 0.000003014 6 7 0.000000160 -0.000000112 -0.000001462 7 7 -0.000000566 0.000000305 0.000004108 8 7 -0.000000491 -0.000001441 0.000005794 9 7 -0.000000505 0.000003447 0.000000041 10 6 0.000000065 -0.000000046 0.000000090 11 6 0.000000283 -0.000000496 -0.000001808 12 6 0.000000042 -0.000001602 0.000001469 13 6 0.000000048 0.000000199 -0.000000036 14 6 0.000000216 0.000001101 -0.000003126 15 6 0.000000386 -0.000001094 -0.000001848 16 6 0.000000162 -0.000001244 -0.000000376 17 6 -0.000000364 0.000001817 0.000000276 18 6 0.000000292 -0.000001023 -0.000001679 19 6 0.000000104 -0.000001057 -0.000000549 20 6 -0.000000286 0.000002052 0.000000373 21 6 -0.000000283 -0.000002286 0.000004357 22 6 0.000000591 -0.000002806 -0.000002107 23 6 -0.000000047 0.000000640 -0.000000204 24 6 0.000000146 -0.000000093 -0.000001297 25 6 -0.000000499 -0.000000119 0.000005622 26 6 0.000000259 -0.000000926 -0.000001485 27 6 -0.000000141 0.000001673 -0.000000748 28 6 0.000000123 -0.000000037 -0.000001074 29 6 -0.000000365 0.000002597 -0.000000459 30 6 -0.000000228 0.000001738 -0.000000589 31 6 -0.000000072 0.000002779 -0.000000384 32 1 0.000000445 -0.000001616 -0.000002294 33 1 0.000000023 -0.000001640 0.000001548 34 1 0.000000235 -0.000002882 0.000001018 35 1 0.000000020 0.000002235 -0.000002698 36 1 0.000000157 0.000001515 -0.000003190 37 1 0.000000404 0.000000728 -0.000004471 38 1 -0.000000421 0.000001619 0.000001949 39 1 -0.000000442 0.000002927 0.000000715 40 1 0.000000374 -0.000002177 -0.000000833 41 1 -0.000000474 0.000003348 0.000000608 42 1 0.000000009 -0.000003608 0.000003860 43 1 0.000000740 -0.000003802 -0.000002292 44 1 -0.000000884 0.000001084 0.000006641 45 1 0.000000506 -0.000002299 -0.000001923 46 1 -0.000000217 0.000002341 -0.000000589 47 1 0.000000253 -0.000000679 -0.000001322 48 1 -0.000000489 0.000003993 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 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 0.000000038 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 Trust test= 0.00D+00 RLast= 8.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00240 0.00299 0.00342 0.00534 Eigenvalues --- 0.00702 0.00965 0.01406 0.01422 0.01475 Eigenvalues --- 0.01750 0.01765 0.01938 0.02003 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02124 0.02132 Eigenvalues --- 0.02139 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02406 Eigenvalues --- 0.02446 0.02658 0.02934 0.03761 0.04630 Eigenvalues --- 0.04805 0.04918 0.05348 0.05506 0.05623 Eigenvalues --- 0.05629 0.05828 0.05886 0.06558 0.07182 Eigenvalues --- 0.07943 0.08295 0.08391 0.09410 0.12609 Eigenvalues --- 0.13905 0.14956 0.15608 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16028 Eigenvalues --- 0.16048 0.16085 0.16120 0.16439 0.17075 Eigenvalues --- 0.17789 0.18928 0.19581 0.20162 0.21988 Eigenvalues --- 0.22439 0.22758 0.23079 0.24000 0.24031 Eigenvalues --- 0.24200 0.24365 0.24877 0.24960 0.25015 Eigenvalues --- 0.25101 0.25608 0.25782 0.26207 0.26452 Eigenvalues --- 0.27936 0.28327 0.28882 0.29165 0.30706 Eigenvalues --- 0.31459 0.31903 0.33053 0.34361 0.34435 Eigenvalues --- 0.34546 0.34674 0.34730 0.34858 0.35145 Eigenvalues --- 0.35359 0.35435 0.35466 0.35540 0.35626 Eigenvalues --- 0.35668 0.35703 0.35809 0.36008 0.36142 Eigenvalues --- 0.36227 0.40777 0.41255 0.41456 0.41496 Eigenvalues --- 0.42107 0.42685 0.43990 0.44475 0.45305 Eigenvalues --- 0.45694 0.46272 0.46387 0.46991 0.47125 Eigenvalues --- 0.47210 0.48192 0.48763 0.49567 0.50682 Eigenvalues --- 0.51317 0.53110 0.53735 0.55261 0.59635 Eigenvalues --- 0.62276 0.63594 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.55448718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07744 0.92256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 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=-1.720419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779742 2.571922 2 9 0 -3.577714 -1.139365 1.743049 3 9 0 -7.049496 -1.127892 -1.420573 4 8 0 -0.882473 0.274253 -1.279845 5 7 0 -2.122199 2.064595 0.712245 6 7 0 1.551518 -1.020709 0.240349 7 7 0 -1.799300 2.770918 -0.407644 8 7 0 -3.447527 3.818519 0.734502 9 7 0 8.667940 0.997604 -1.656681 10 6 0 -1.573667 -0.217526 -0.146144 11 6 0 -0.893198 -1.575573 0.259531 12 6 0 -1.443138 0.809673 1.014592 13 6 0 -3.058500 -0.466907 -0.481499 14 6 0 -0.817705 -2.546645 -0.933196 15 6 0 0.479842 -1.401610 0.870021 16 6 0 -3.987539 -0.910936 0.464911 17 6 0 -3.547696 -0.259348 -1.777333 18 6 0 2.666004 -0.992336 1.062353 19 6 0 -5.327031 -1.140647 0.184138 20 6 0 -4.884639 -0.475760 -2.111484 21 6 0 -3.105094 2.705776 1.373514 22 6 0 2.426252 -1.373271 2.361513 23 6 0 -5.752016 -0.913006 -1.119118 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625344 3.807702 -0.347608 26 6 0 5.140645 -0.577343 1.264774 27 6 0 4.032748 -0.150708 -0.843118 28 6 0 6.350614 -0.175400 0.717298 29 6 0 5.237982 0.253205 -1.402074 30 6 0 6.408461 0.244209 -0.624151 31 6 0 7.654369 0.659518 -1.193626 32 1 0 -1.532752 -2.017324 1.027989 33 1 0 -0.384684 1.023922 1.175160 34 1 0 -1.874321 0.421576 1.936259 35 1 0 -0.168714 -2.145035 -1.712396 36 1 0 -1.810742 -2.717952 -1.355513 37 1 0 -0.414583 -3.508329 -0.604822 38 1 0 -1.072681 1.231618 -1.347251 39 1 0 -2.850941 0.074001 -2.536569 40 1 0 -6.007274 -1.483042 0.954153 41 1 0 -5.250566 -0.311578 -3.118363 42 1 0 -3.526912 2.336731 2.297535 43 1 0 3.115759 -1.435859 3.190196 44 1 0 -2.626825 4.576625 -1.107699 45 1 0 5.120061 -0.901019 2.299484 46 1 0 3.128110 -0.144022 -1.438714 47 1 0 7.251993 -0.185353 1.320002 48 1 0 5.279269 0.576261 -2.436520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466501 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154496 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148370 4.820580 7 N 6.013155 4.804015 6.617500 2.799043 1.362831 8 N 7.242622 5.061100 6.487335 4.816525 2.198463 9 N 9.384204 12.887236 15.862259 9.585178 11.098531 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868620 12 C 3.742037 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874812 3.047351 4.337061 16 C 5.270073 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436421 5.691599 19 C 6.573695 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696586 21 C 6.043820 3.891662 6.169460 4.229972 1.347023 22 C 1.723889 6.040266 10.205595 5.188592 5.935269 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190164 5.228135 6.633410 25 C 7.157683 5.454478 6.714497 4.048694 2.101158 26 C 4.723068 8.749537 12.494548 6.593805 7.748164 27 C 4.999943 8.098447 11.140219 4.952851 6.723846 28 C 6.100916 10.027616 13.602966 7.517202 8.763913 29 C 6.319804 9.462956 12.364864 6.121712 7.869164 30 C 6.794745 10.355752 13.551146 7.320421 8.824507 31 C 8.222122 11.748180 14.813844 8.545966 10.059218 32 H 2.777827 2.337518 6.100902 3.316668 4.136328 33 H 3.336389 3.898430 7.469127 2.614737 2.077559 34 H 3.494545 2.318495 6.360158 3.368797 2.063774 35 H 4.399910 4.957091 6.961674 2.559201 5.236027 36 H 4.789102 3.900668 5.475131 3.133800 5.219712 37 H 3.803857 4.596725 7.096055 3.870724 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968395 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604805 4.775309 5.486933 42 H 5.952695 3.520409 6.183570 4.903521 2.135514 43 H 2.455644 6.854541 11.166308 6.236315 6.769759 44 H 8.089641 6.457824 7.224917 4.645729 3.142791 45 H 4.451921 8.718814 12.727466 7.086839 7.985270 46 H 4.934439 7.488818 10.225067 4.035465 6.088544 47 H 6.797086 10.879874 14.592179 8.552192 9.659561 48 H 7.142883 9.942752 12.487383 6.276637 8.179951 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975154 2.262437 0.000000 9 N 7.636477 10.689614 12.667275 0.000000 10 C 3.249809 3.008337 4.536138 10.423472 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459680 1.555469 13 C 4.698939 3.474846 4.471563 11.875826 1.542525 14 C 3.052688 5.432882 7.086077 10.151975 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544693 4.371018 4.767813 12.973235 2.584760 17 C 5.536488 3.757054 4.790444 12.280727 2.561117 18 C 1.385126 6.021787 7.786339 6.883040 4.476115 19 C 6.879824 5.300513 5.331864 14.276552 3.879301 20 C 6.874024 4.792004 5.348435 13.640016 3.858987 21 C 6.070815 2.209495 1.328079 12.276167 3.633225 22 C 2.321378 6.534357 8.006443 7.792663 4.860395 23 C 7.429762 5.449905 5.579777 14.555911 4.346145 24 C 2.464456 6.721114 8.614937 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711045 4.165222 26 C 3.758704 7.884838 9.662375 4.843260 6.870382 27 C 2.843819 6.537455 8.613836 4.844121 5.649967 28 C 4.896259 8.738843 10.580891 3.518766 7.971294 29 C 4.232071 7.539967 9.628836 3.519030 6.942442 30 C 5.092866 8.590604 10.571761 2.595952 8.009748 31 C 6.490319 9.718417 11.702524 1.164495 9.328616 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967030 2.749255 4.169528 9.485252 2.168114 34 H 4.085666 3.319476 3.931720 11.152591 2.198919 35 H 2.834875 5.341141 7.232006 9.379005 2.853477 36 H 4.090502 5.570124 7.054976 11.121998 2.787635 37 H 3.281481 6.433138 8.042092 10.193236 3.518983 38 H 3.805243 1.944295 4.082358 9.748344 1.947732 39 H 5.318957 3.593276 5.007718 11.589300 2.725903 40 H 7.606484 6.136588 5.891273 15.110657 4.740153 41 H 7.619197 5.362930 5.929015 14.056147 4.728903 42 H 6.426108 3.239005 2.155242 12.889666 4.038683 43 H 3.364639 7.402651 8.758747 7.761486 5.882705 44 H 7.113785 2.106051 2.154526 11.860965 5.001761 45 H 4.121755 8.287896 9.905896 5.643001 7.159207 46 H 2.464443 5.817160 7.978948 5.660436 4.876766 47 H 5.861645 9.677303 11.439122 3.502133 8.946669 48 H 4.859226 7.683684 9.834866 3.502681 7.269020 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642372 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601885 7.088240 5.365009 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197922 6.732949 8.383773 6.649148 4.749561 27 C 5.245095 5.861634 7.107500 5.410687 4.137964 28 C 7.392080 7.861382 9.489653 7.728631 5.999406 29 C 6.610350 7.126520 8.378403 6.688075 5.526366 30 C 7.576723 8.040699 9.494704 7.752539 6.331650 31 C 8.953670 9.362874 10.795440 9.062193 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217928 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424088 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967903 5.528038 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385586 6.903114 8.649346 6.958115 4.881146 46 H 4.593942 5.274899 6.268546 4.647323 3.731637 47 H 8.330753 8.757205 10.470479 8.704747 6.895200 48 H 7.070957 7.560120 8.627207 7.013246 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871038 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349218 6.861373 4.598542 5.043229 22 C 6.704294 7.352478 1.374921 8.056579 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955905 7.851919 1.474285 9.310771 9.222853 25 C 4.978083 4.408599 7.281945 5.662864 5.154000 26 C 9.169232 9.211016 2.517348 10.538374 10.579024 27 C 8.161733 7.638567 2.491415 9.467877 9.013002 28 C 10.367358 10.208172 3.789828 11.729593 11.589786 29 C 9.484254 8.808613 3.773571 10.773967 10.173598 30 C 10.516522 10.035361 4.287111 11.844532 11.413353 31 C 11.863856 11.254834 5.718553 13.177844 12.623709 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658513 5.485825 5.770673 34 H 2.899335 4.129723 4.835019 4.175126 5.123617 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544974 4.663374 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757397 4.831626 7.138667 4.449611 5.403052 43 H 7.626242 8.394175 2.219619 8.966841 9.645516 44 H 5.868387 4.968203 7.983514 6.453461 5.624224 45 H 9.290540 9.600114 2.749768 10.661793 10.942189 46 H 7.405701 6.685384 2.681141 8.666967 8.047783 47 H 11.295340 11.235312 4.663571 12.666278 12.615754 48 H 9.823634 8.890899 4.640233 11.059350 10.223376 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129815 8.900040 0.000000 24 C 7.838368 2.544364 9.852563 0.000000 25 C 2.099205 7.726606 5.714578 7.954450 0.000000 26 C 8.875974 3.033854 11.155523 1.407329 9.063056 27 C 8.001360 3.787499 9.818294 1.406721 7.761748 28 C 9.906675 4.420289 12.263366 2.432160 9.877599 29 C 9.128303 4.971502 11.055323 2.432748 8.693575 30 C 10.027847 5.233395 12.225439 2.812985 9.715174 31 C 11.249152 6.641118 13.498502 4.244442 10.784216 32 H 4.989922 4.226914 4.861253 5.705583 6.084156 33 H 3.204467 3.880120 6.150095 4.678779 3.884432 34 H 2.655005 4.679449 5.113997 6.091718 4.152822 35 H 6.455659 4.891441 5.748316 4.940953 6.582762 36 H 6.208040 5.794529 4.341354 6.430628 6.653091 37 H 7.054627 4.629034 5.957213 5.383757 7.647086 38 H 3.702216 5.725636 5.152440 5.656189 3.169583 39 H 4.720125 7.344015 3.376327 7.484931 4.333932 40 H 5.113189 8.550852 2.165306 10.020336 6.412800 41 H 5.821034 9.491563 2.147126 9.899204 5.615812 42 H 1.080712 7.014868 5.213963 8.232228 3.158063 43 H 7.691066 1.079840 9.873247 2.951858 8.542322 44 H 3.144079 8.542264 6.316882 8.513569 1.081195 45 H 9.028819 2.735594 11.396888 2.167921 9.443011 46 H 7.408294 4.055291 8.919088 2.150477 7.064621 47 H 10.753173 5.077762 13.250775 3.414148 10.783654 48 H 9.452447 5.912825 11.209047 3.415005 8.791398 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101647 7.543430 8.420628 33 H 5.753376 4.996690 6.856548 6.233017 7.070523 34 H 7.117477 6.553313 8.336174 7.858604 8.671311 35 H 6.285737 4.731308 7.230803 5.922855 7.081808 36 H 7.731100 6.403099 8.795957 7.649474 8.767246 37 H 6.553368 5.577559 7.656651 6.836390 7.786902 38 H 6.978570 5.313227 7.832456 6.386295 7.580590 39 H 8.873551 7.092492 9.763118 8.170059 9.456365 40 H 11.188962 10.286269 12.429136 11.619902 12.634275 41 H 11.280948 9.559422 12.219583 10.643038 11.935783 42 H 9.202443 8.555671 10.313751 9.739175 10.565346 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619023 8.171144 10.320212 8.979632 10.031951 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388701 3.254059 0.000000 34 H 10.032384 2.624854 1.777951 0.000000 35 H 8.326780 3.063759 4.292658 4.775905 0.000000 36 H 10.050962 2.499848 4.737043 4.549334 1.775347 37 H 9.100858 2.477795 4.869346 4.902252 1.773624 38 H 8.747131 4.050809 2.622791 3.475662 3.514580 39 H 10.606972 4.337895 4.556501 4.591381 3.577391 40 H 13.994427 4.506911 6.160132 4.655470 6.452712 41 H 13.083768 5.824426 6.625308 6.122561 5.582430 42 H 11.833101 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729059 5.470222 5.943577 44 H 11.002457 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864602 5.939000 7.127592 6.753806 46 H 4.603559 5.596207 4.531683 6.060913 3.866265 47 H 2.682171 8.978482 7.733185 9.167210 8.252435 48 H 2.681942 8.070511 6.732384 8.385641 6.132726 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204981 4.743476 2.432440 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530892 5.380097 4.748425 43 H 6.824782 5.582169 6.726581 8.406963 9.393181 44 H 7.344267 8.397224 3.696190 4.729220 7.238662 45 H 8.043400 6.772395 7.496457 9.374163 11.223468 46 H 5.569947 4.956270 4.421244 6.082916 9.538031 47 H 9.782924 8.574585 8.855633 10.817101 13.327640 48 H 7.892318 7.242855 6.477907 8.146324 11.963421 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691187 0.000000 44 H 5.900958 4.174074 9.359441 0.000000 45 H 11.715392 9.233264 2.257575 10.081058 0.000000 46 H 8.547018 8.025149 4.805810 7.450728 4.302911 47 H 13.267592 11.113112 4.708484 11.232150 2.452896 48 H 10.589173 10.151815 6.355261 8.959632 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278064691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 3 cycles NFock= 3 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 0.000000683 -0.000003321 -0.000002375 2 9 0.000000449 -0.000002866 -0.000000795 3 9 -0.000000081 0.000000825 -0.000000200 4 8 -0.000000269 0.000001548 0.000000636 5 7 -0.000000181 -0.000001271 0.000003201 6 7 0.000000172 -0.000000110 -0.000001509 7 7 -0.000000494 0.000000265 0.000004114 8 7 -0.000000446 -0.000001511 0.000005763 9 7 -0.000000384 0.000003483 -0.000000018 10 6 0.000000002 -0.000000057 0.000000093 11 6 0.000000269 -0.000000494 -0.000001820 12 6 0.000000032 -0.000001583 0.000001447 13 6 -0.000000022 0.000000170 0.000000015 14 6 0.000000211 0.000001101 -0.000003124 15 6 0.000000335 -0.000001109 -0.000001807 16 6 0.000000199 -0.000001226 -0.000000420 17 6 -0.000000273 0.000001819 0.000000367 18 6 0.000000310 -0.000001039 -0.000001623 19 6 0.000000188 -0.000001054 -0.000000505 20 6 -0.000000291 0.000002066 0.000000309 21 6 -0.000000207 -0.000002302 0.000004262 22 6 0.000000579 -0.000002804 -0.000002098 23 6 -0.000000063 0.000000619 -0.000000132 24 6 0.000000146 -0.000000091 -0.000001299 25 6 -0.000000630 0.000000046 0.000005628 26 6 0.000000330 -0.000000935 -0.000001490 27 6 -0.000000110 0.000001717 -0.000000786 28 6 0.000000148 -0.000000000 -0.000001262 29 6 -0.000000199 0.000002624 -0.000000364 30 6 -0.000000095 0.000001779 -0.000000642 31 6 -0.000000505 0.000002639 -0.000000185 32 1 0.000000458 -0.000001611 -0.000002302 33 1 0.000000033 -0.000001637 0.000001550 34 1 0.000000248 -0.000002870 0.000000997 35 1 0.000000020 0.000002233 -0.000002700 36 1 0.000000165 0.000001516 -0.000003187 37 1 0.000000407 0.000000725 -0.000004471 38 1 -0.000000419 0.000001617 0.000001939 39 1 -0.000000444 0.000002933 0.000000699 40 1 0.000000369 -0.000002177 -0.000000845 41 1 -0.000000485 0.000003351 0.000000585 42 1 0.000000027 -0.000003597 0.000003820 43 1 0.000000734 -0.000003798 -0.000002302 44 1 -0.000000873 0.000001063 0.000006649 45 1 0.000000499 -0.000002321 -0.000001919 46 1 -0.000000239 0.000002355 -0.000000588 47 1 0.000000215 -0.000000704 -0.000001328 48 1 -0.000000517 0.000003995 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000001813 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 0.000000014 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 3.55D-11 DEPred=-1.72D-12 R=-2.06D+01 Trust test=-2.06D+01 RLast= 7.12D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00236 0.00264 0.00329 0.00525 Eigenvalues --- 0.00702 0.00965 0.01399 0.01434 0.01478 Eigenvalues --- 0.01750 0.01773 0.01949 0.02004 0.02020 Eigenvalues --- 0.02081 0.02087 0.02106 0.02125 0.02133 Eigenvalues --- 0.02139 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02404 Eigenvalues --- 0.02446 0.02646 0.02937 0.03766 0.04554 Eigenvalues --- 0.04812 0.04911 0.05343 0.05503 0.05595 Eigenvalues --- 0.05624 0.05815 0.05885 0.06559 0.07176 Eigenvalues --- 0.07973 0.08291 0.08394 0.09408 0.12522 Eigenvalues --- 0.13963 0.14824 0.15539 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16028 Eigenvalues --- 0.16054 0.16082 0.16123 0.16435 0.17106 Eigenvalues --- 0.17784 0.18901 0.19469 0.20158 0.21981 Eigenvalues --- 0.22436 0.22758 0.22989 0.23954 0.24001 Eigenvalues --- 0.24209 0.24365 0.24876 0.24963 0.25004 Eigenvalues --- 0.25100 0.25607 0.25785 0.26200 0.26436 Eigenvalues --- 0.27891 0.28347 0.28889 0.29181 0.30633 Eigenvalues --- 0.31362 0.31973 0.33503 0.34344 0.34435 Eigenvalues --- 0.34547 0.34694 0.34727 0.34857 0.35146 Eigenvalues --- 0.35381 0.35435 0.35464 0.35539 0.35624 Eigenvalues --- 0.35669 0.35695 0.35845 0.36004 0.36169 Eigenvalues --- 0.36328 0.40706 0.41179 0.41425 0.41580 Eigenvalues --- 0.42122 0.42673 0.44012 0.44512 0.45318 Eigenvalues --- 0.45662 0.46261 0.46360 0.47024 0.47123 Eigenvalues --- 0.47225 0.48198 0.48763 0.49588 0.50608 Eigenvalues --- 0.51304 0.53054 0.53732 0.55270 0.59640 Eigenvalues --- 0.62376 0.63747 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.20290191D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.01799137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.029085D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779738 2.571923 2 9 0 -3.577715 -1.139366 1.743048 3 9 0 -7.049494 -1.127894 -1.420575 4 8 0 -0.882473 0.274255 -1.279844 5 7 0 -2.122201 2.064596 0.712247 6 7 0 1.551518 -1.020709 0.240350 7 7 0 -1.799301 2.770920 -0.407642 8 7 0 -3.447531 3.818518 0.734503 9 7 0 8.667941 0.997599 -1.656683 10 6 0 -1.573667 -0.217525 -0.146143 11 6 0 -0.893198 -1.575572 0.259532 12 6 0 -1.443139 0.809674 1.014594 13 6 0 -3.058500 -0.466907 -0.481499 14 6 0 -0.817705 -2.546643 -0.933195 15 6 0 0.479843 -1.401609 0.870022 16 6 0 -3.987539 -0.910937 0.464910 17 6 0 -3.547695 -0.259347 -1.777334 18 6 0 2.666005 -0.992335 1.062353 19 6 0 -5.327030 -1.140649 0.184136 20 6 0 -4.884637 -0.475759 -2.111485 21 6 0 -3.105098 2.705775 1.373515 22 6 0 2.426252 -1.373269 2.361513 23 6 0 -5.752015 -0.913007 -1.119120 24 6 0 3.961064 -0.571656 0.497228 25 6 0 -2.625346 3.807702 -0.347606 26 6 0 5.140646 -0.577342 1.264774 27 6 0 4.032749 -0.150709 -0.843119 28 6 0 6.350615 -0.175401 0.717297 29 6 0 5.237983 0.253202 -1.402075 30 6 0 6.408462 0.244207 -0.624152 31 6 0 7.654370 0.659514 -1.193628 32 1 0 -1.532752 -2.017324 1.027990 33 1 0 -0.384685 1.023923 1.175162 34 1 0 -1.874323 0.421576 1.936260 35 1 0 -0.168714 -2.145033 -1.712395 36 1 0 -1.810742 -2.717951 -1.355512 37 1 0 -0.414582 -3.508327 -0.604821 38 1 0 -1.072681 1.231619 -1.347249 39 1 0 -2.850940 0.074003 -2.536568 40 1 0 -6.007274 -1.483044 0.954150 41 1 0 -5.250564 -0.311577 -3.118364 42 1 0 -3.526916 2.336729 2.297535 43 1 0 3.115760 -1.435856 3.190197 44 1 0 -2.626827 4.576625 -1.107697 45 1 0 5.120061 -0.901018 2.299484 46 1 0 3.128111 -0.144023 -1.438715 47 1 0 7.251993 -0.185353 1.320001 48 1 0 5.279270 0.576257 -2.436522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466502 0.000000 3 F 8.798825 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154495 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760570 3.148370 4.820581 7 N 6.013153 4.804015 6.617501 2.799043 1.362831 8 N 7.242621 5.061100 6.487334 4.816525 2.198463 9 N 9.384204 12.887237 15.862259 9.585179 11.098535 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742035 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093942 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270073 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282435 10.028671 4.436421 5.691600 19 C 6.573696 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696586 21 C 6.043819 3.891662 6.169459 4.229972 1.347023 22 C 1.723889 6.040267 10.205596 5.188591 5.935269 23 C 7.539002 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190164 5.228135 6.633413 25 C 7.157682 5.454478 6.714496 4.048694 2.101158 26 C 4.723068 8.749539 12.494548 6.593805 7.748166 27 C 4.999943 8.098448 11.140219 4.952851 6.723849 28 C 6.100916 10.027618 13.602966 7.517202 8.763916 29 C 6.319804 9.462957 12.364864 6.121712 7.869168 30 C 6.794745 10.355754 13.551146 7.320422 8.824511 31 C 8.222122 11.748181 14.813843 8.545966 10.059222 32 H 2.777828 2.337518 6.100902 3.316668 4.136328 33 H 3.336387 3.898430 7.469127 2.614737 2.077559 34 H 3.494544 2.318495 6.360158 3.368797 2.063774 35 H 4.399911 4.957090 6.961672 2.559201 5.236027 36 H 4.789102 3.900666 5.475130 3.133801 5.219712 37 H 3.803858 4.596724 7.096054 3.870724 5.975625 38 H 5.272803 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968396 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604805 4.775309 5.486933 42 H 5.952694 3.520409 6.183568 4.903520 2.135514 43 H 2.455644 6.854542 11.166309 6.236314 6.769759 44 H 8.089640 6.457824 7.224917 4.645729 3.142791 45 H 4.451921 8.718815 12.727467 7.086838 7.985271 46 H 4.934440 7.488820 10.225066 4.035465 6.088548 47 H 6.797086 10.879875 14.592179 8.552191 9.659563 48 H 7.142883 9.942753 12.487382 6.276638 8.179955 6 7 8 9 10 6 N 0.000000 7 N 5.101404 0.000000 8 N 6.975156 2.262437 0.000000 9 N 7.636477 10.689617 12.667281 0.000000 10 C 3.249810 3.008337 4.536138 10.423473 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459684 1.555469 13 C 4.698939 3.474846 4.471562 11.875827 1.542525 14 C 3.052688 5.432883 7.086077 10.151974 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767812 12.973235 2.584760 17 C 5.536488 3.757054 4.790442 12.280727 2.561117 18 C 1.385126 6.021787 7.786341 6.883040 4.476115 19 C 6.879824 5.300514 5.331863 14.276552 3.879301 20 C 6.874023 4.792005 5.348434 13.640015 3.858987 21 C 6.070817 2.209495 1.328079 12.276172 3.633225 22 C 2.321378 6.534356 8.006444 7.792663 4.860395 23 C 7.429762 5.449906 5.579776 14.555911 4.346145 24 C 2.464456 6.721116 8.614940 5.408936 5.583241 25 C 6.411353 1.326979 1.359067 11.711050 4.165222 26 C 3.758704 7.884839 9.662378 4.843259 6.870382 27 C 2.843819 6.537458 8.613840 4.844121 5.649968 28 C 4.896259 8.738845 10.580895 3.518766 7.971295 29 C 4.232071 7.539970 9.628841 3.519030 6.942443 30 C 5.092865 8.590607 10.571766 2.595952 8.009749 31 C 6.490319 9.718420 11.702529 1.164495 9.328616 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967032 2.749255 4.169528 9.485256 2.168114 34 H 4.085668 3.319476 3.931720 11.152595 2.198919 35 H 2.834875 5.341141 7.232005 9.379004 2.853477 36 H 4.090501 5.570125 7.054975 11.121997 2.787635 37 H 3.281480 6.433138 8.042091 10.193234 3.518983 38 H 3.805243 1.944295 4.082358 9.748345 1.947732 39 H 5.318957 3.593276 5.007716 11.589299 2.725903 40 H 7.606484 6.136589 5.891273 15.110657 4.740153 41 H 7.619196 5.362930 5.929013 14.056146 4.728903 42 H 6.426110 3.239005 2.155242 12.889672 4.038682 43 H 3.364639 7.402650 8.758748 7.761486 5.882705 44 H 7.113786 2.106051 2.154526 11.860970 5.001760 45 H 4.121755 8.287896 9.905898 5.643001 7.159207 46 H 2.464443 5.817163 7.978952 5.660436 4.876767 47 H 5.861645 9.677305 11.439126 3.502132 8.946669 48 H 4.859226 7.683688 9.834872 3.502680 7.269021 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660211 4.953213 18 C 3.694944 4.487157 5.952269 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642372 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559838 24 C 4.962681 5.601888 7.088240 5.365008 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197922 6.732951 8.383773 6.649147 4.749561 27 C 5.245095 5.861637 7.107501 5.410685 4.137964 28 C 7.392080 7.861384 9.489654 7.728630 5.999406 29 C 6.610350 7.126523 8.378403 6.688074 5.526366 30 C 7.576723 8.040702 9.494704 7.752538 6.331650 31 C 8.953669 9.362877 10.795440 9.062191 7.744722 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162746 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987624 40 H 5.161863 5.107987 3.433495 5.623606 6.488173 41 H 5.656369 5.730186 3.432540 5.424088 7.066325 42 H 5.137706 2.884434 3.975275 6.451726 5.662780 43 H 4.967903 5.528038 7.248565 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385586 6.903116 8.649346 6.958115 4.881146 46 H 4.593941 5.274902 6.268546 4.647321 3.731637 47 H 8.330753 8.757207 10.470480 8.704747 6.895200 48 H 7.070957 7.560124 8.627208 7.013245 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871038 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206844 2.430569 0.000000 21 C 3.832084 4.349216 6.861375 4.598541 5.043228 22 C 6.704295 7.352478 1.374921 8.056580 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851919 1.474285 9.310772 9.222852 25 C 4.978083 4.408598 7.281946 5.662864 5.154000 26 C 9.169232 9.211016 2.517348 10.538375 10.579024 27 C 8.161734 7.638567 2.491415 9.467878 9.013001 28 C 10.367359 10.208172 3.789828 11.729593 11.589785 29 C 9.484255 8.808613 3.773571 10.773968 10.173597 30 C 10.516523 10.035361 4.287111 11.844532 11.413352 31 C 11.863857 11.254834 5.718553 13.177844 12.623708 32 H 2.750841 3.875606 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658515 5.485825 5.770673 34 H 2.899335 4.129723 4.835021 4.175126 5.123616 35 H 4.565860 3.870084 4.130807 5.586936 5.018534 36 H 3.364177 3.039684 5.372623 4.150022 3.879144 37 H 4.544973 4.663374 4.312737 5.510037 5.607843 38 H 4.046092 2.921241 4.972919 5.106103 4.246200 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757395 4.831624 7.138670 4.449609 5.403051 43 H 7.626243 8.394175 2.219619 8.966842 9.645516 44 H 5.868387 4.968203 7.983514 6.453461 5.624224 45 H 9.290540 9.600114 2.749768 10.661794 10.942189 46 H 7.405702 6.685384 2.681141 8.666967 8.047783 47 H 11.295341 11.235312 4.663571 12.666279 12.615754 48 H 9.823635 8.890899 4.640233 11.059350 10.223375 21 22 23 24 25 21 C 0.000000 22 C 6.943383 0.000000 23 C 5.129813 8.900040 0.000000 24 C 7.838371 2.544364 9.852563 0.000000 25 C 2.099205 7.726606 5.714577 7.954453 0.000000 26 C 8.875977 3.033854 11.155523 1.407329 9.063058 27 C 8.001364 3.787499 9.818294 1.406721 7.761752 28 C 9.906679 4.420289 12.263366 2.432160 9.877601 29 C 9.128308 4.971502 11.055323 2.432748 8.693579 30 C 10.027852 5.233395 12.225439 2.812985 9.715178 31 C 11.249158 6.641118 13.498501 4.244441 10.784220 32 H 4.989922 4.226914 4.861253 5.705583 6.084156 33 H 3.204468 3.880120 6.150095 4.678782 3.884432 34 H 2.655005 4.679450 5.113997 6.091720 4.152822 35 H 6.455659 4.891441 5.748315 4.940952 6.582762 36 H 6.208039 5.794529 4.341353 6.430627 6.653090 37 H 7.054626 4.629034 5.957213 5.383756 7.647086 38 H 3.702216 5.725635 5.152440 5.656190 3.169583 39 H 4.720124 7.344015 3.376327 7.484930 4.333931 40 H 5.113188 8.550853 2.165306 10.020337 6.412800 41 H 5.821032 9.491563 2.147126 9.899204 5.615811 42 H 1.080712 7.014869 5.213961 8.232232 3.158063 43 H 7.691067 1.079840 9.873248 2.951858 8.542321 44 H 3.144079 8.542264 6.316882 8.513570 1.081195 45 H 9.028821 2.735594 11.396888 2.167921 9.443012 46 H 7.408298 4.055291 8.919088 2.150477 7.064625 47 H 10.753177 5.077762 13.250775 3.414148 10.783656 48 H 9.452452 5.912825 11.209046 3.415005 8.791403 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101647 7.543430 8.420628 33 H 5.753379 4.996693 6.856551 6.233021 7.070526 34 H 7.117480 6.553316 8.336177 7.858607 8.671314 35 H 6.285737 4.731306 7.230802 5.922854 7.081806 36 H 7.731099 6.403098 8.795956 7.649473 8.767245 37 H 6.553367 5.577557 7.656650 6.836388 7.786900 38 H 6.978570 5.313229 7.832457 6.386296 7.580591 39 H 8.873550 7.092492 9.763117 8.170058 9.456364 40 H 11.188963 10.286270 12.429137 11.619902 12.634276 41 H 11.280948 9.559421 12.219582 10.643037 11.935782 42 H 9.202447 8.555676 10.313756 9.739181 10.565351 43 H 2.923092 4.331294 4.262425 5.333452 5.311663 44 H 9.619025 8.171147 10.320214 8.979637 10.031955 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388705 3.254059 0.000000 34 H 10.032387 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292658 4.775905 0.000000 36 H 10.050961 2.499848 4.737043 4.549334 1.775347 37 H 9.100856 2.477795 4.869346 4.902252 1.773624 38 H 8.747132 4.050809 2.622791 3.475662 3.514580 39 H 10.606971 4.337895 4.556501 4.591381 3.577390 40 H 13.994428 4.506912 6.160132 4.655470 6.452711 41 H 13.083766 5.824427 6.625308 6.122561 5.582429 42 H 11.833107 4.954413 3.585637 2.555268 6.887906 43 H 6.648871 5.159642 4.729058 5.470222 5.943577 44 H 11.002461 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864602 5.939001 7.127594 6.753806 46 H 4.603559 5.596207 4.531687 6.060916 3.866264 47 H 2.682171 8.978482 7.733187 9.167212 8.252434 48 H 2.681942 8.070511 6.732388 8.385645 6.132724 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946758 6.149013 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468369 7.230144 4.530892 5.380095 4.748423 43 H 6.824783 5.582169 6.726580 8.406962 9.393182 44 H 7.344267 8.397224 3.696190 4.729219 7.238662 45 H 8.043399 6.772395 7.496457 9.374163 11.223469 46 H 5.569946 4.956268 4.421246 6.082916 9.538031 47 H 9.782923 8.574583 8.855633 10.817100 13.327641 48 H 7.892316 7.242852 6.477909 8.146323 11.963421 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538374 7.691189 0.000000 44 H 5.900958 4.174074 9.359440 0.000000 45 H 11.715391 9.233267 2.257575 10.081058 0.000000 46 H 8.547017 8.025153 4.805810 7.450732 4.302911 47 H 13.267591 11.113116 4.708484 11.232153 2.452896 48 H 10.589172 10.151821 6.355261 8.959637 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277884351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000003351 -0.000002364 2 9 0.000000409 -0.000002824 -0.000000952 3 9 -0.000000198 0.000000830 -0.000000227 4 8 -0.000000259 0.000001537 0.000000622 5 7 -0.000000437 -0.000001355 0.000003577 6 7 0.000000261 -0.000000038 -0.000001498 7 7 -0.000000461 0.000000060 0.000004046 8 7 -0.000000295 -0.000001555 0.000005766 9 7 -0.000000491 0.000003512 0.000000054 10 6 -0.000000109 -0.000000080 0.000000113 11 6 0.000000199 -0.000000462 -0.000001840 12 6 0.000000013 -0.000001516 0.000001393 13 6 -0.000000186 0.000000088 0.000000125 14 6 0.000000202 0.000001086 -0.000003131 15 6 0.000000298 -0.000001148 -0.000001794 16 6 0.000000269 -0.000001202 -0.000000500 17 6 -0.000000066 0.000001801 0.000000551 18 6 0.000000368 -0.000001038 -0.000001579 19 6 0.000000371 -0.000001008 -0.000000405 20 6 -0.000000324 0.000002085 0.000000161 21 6 0.000000062 -0.000002379 0.000004108 22 6 0.000000594 -0.000002804 -0.000002175 23 6 -0.000000081 0.000000572 0.000000032 24 6 0.000000178 -0.000000109 -0.000001283 25 6 -0.000000879 0.000000389 0.000005615 26 6 0.000000165 -0.000000972 -0.000001537 27 6 -0.000000188 0.000001656 -0.000000652 28 6 0.000000084 -0.000000118 -0.000000913 29 6 -0.000000505 0.000002637 -0.000000536 30 6 -0.000000187 0.000001751 -0.000000588 31 6 0.000000028 0.000002775 -0.000000448 32 1 0.000000482 -0.000001605 -0.000002314 33 1 0.000000048 -0.000001638 0.000001552 34 1 0.000000276 -0.000002850 0.000000961 35 1 0.000000027 0.000002231 -0.000002700 36 1 0.000000180 0.000001522 -0.000003181 37 1 0.000000406 0.000000721 -0.000004469 38 1 -0.000000411 0.000001614 0.000001919 39 1 -0.000000445 0.000002927 0.000000656 40 1 0.000000357 -0.000002161 -0.000000866 41 1 -0.000000512 0.000003352 0.000000537 42 1 0.000000070 -0.000003552 0.000003750 43 1 0.000000708 -0.000003801 -0.000002332 44 1 -0.000000857 0.000001024 0.000006655 45 1 0.000000524 -0.000002312 -0.000001961 46 1 -0.000000204 0.000002364 -0.000000591 47 1 0.000000278 -0.000000688 -0.000001332 48 1 -0.000000479 0.000004030 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000001816 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 0.000000081 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 Trust test= 0.00D+00 RLast= 4.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00244 0.00301 0.00425 0.00560 Eigenvalues --- 0.00699 0.00964 0.01398 0.01425 0.01484 Eigenvalues --- 0.01745 0.01764 0.01934 0.02003 0.02021 Eigenvalues --- 0.02081 0.02087 0.02106 0.02124 0.02132 Eigenvalues --- 0.02141 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02202 0.02227 0.02236 0.02278 0.02407 Eigenvalues --- 0.02447 0.02665 0.02948 0.03761 0.04485 Eigenvalues --- 0.04762 0.04926 0.05335 0.05503 0.05570 Eigenvalues --- 0.05623 0.05811 0.05924 0.06554 0.07179 Eigenvalues --- 0.07899 0.08271 0.08395 0.09406 0.12541 Eigenvalues --- 0.13671 0.14821 0.15472 0.15988 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16030 Eigenvalues --- 0.16047 0.16085 0.16121 0.16407 0.17046 Eigenvalues --- 0.17783 0.18897 0.19422 0.20172 0.21967 Eigenvalues --- 0.22437 0.22738 0.22992 0.23970 0.23987 Eigenvalues --- 0.24240 0.24367 0.24877 0.24897 0.24997 Eigenvalues --- 0.25095 0.25609 0.25776 0.26202 0.26442 Eigenvalues --- 0.27844 0.28315 0.28826 0.29202 0.30561 Eigenvalues --- 0.31083 0.31924 0.33008 0.34355 0.34434 Eigenvalues --- 0.34546 0.34669 0.34724 0.34842 0.35135 Eigenvalues --- 0.35319 0.35434 0.35463 0.35538 0.35629 Eigenvalues --- 0.35671 0.35689 0.35799 0.35967 0.36149 Eigenvalues --- 0.36209 0.40664 0.41202 0.41345 0.41494 Eigenvalues --- 0.42104 0.42667 0.44098 0.44172 0.45271 Eigenvalues --- 0.45694 0.46265 0.46335 0.46956 0.47119 Eigenvalues --- 0.47187 0.48183 0.48694 0.49644 0.50709 Eigenvalues --- 0.51291 0.52988 0.53676 0.55307 0.59474 Eigenvalues --- 0.62060 0.63491 1.25551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.16764025D-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= 5.23251675D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96258 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97975 -0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 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0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.787897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764226 -1.779804 2.571908 2 9 0 -3.577694 -1.139323 1.743074 3 9 0 -7.049525 -1.127866 -1.420493 4 8 0 -0.882481 0.274200 -1.279887 5 7 0 -2.122151 2.064594 0.712192 6 7 0 1.551507 -1.020727 0.240348 7 7 0 -1.799261 2.770889 -0.407718 8 7 0 -3.447445 3.818544 0.734442 9 7 0 8.667905 0.997737 -1.656615 10 6 0 -1.573663 -0.217550 -0.146166 11 6 0 -0.893208 -1.575599 0.259522 12 6 0 -1.443102 0.809667 1.014550 13 6 0 -3.058505 -0.466918 -0.481494 14 6 0 -0.817723 -2.546683 -0.933196 15 6 0 0.479833 -1.401644 0.870013 16 6 0 -3.987535 -0.910914 0.464939 17 6 0 -3.547718 -0.259379 -1.777326 18 6 0 2.665993 -0.992365 1.062352 19 6 0 -5.327035 -1.140612 0.184191 20 6 0 -4.884668 -0.475780 -2.111451 21 6 0 -3.105020 2.705806 1.373468 22 6 0 2.426243 -1.373327 2.361504 23 6 0 -5.752037 -0.912992 -1.119063 24 6 0 3.961048 -0.571660 0.497238 25 6 0 -2.625284 3.807690 -0.347685 26 6 0 5.140644 -0.577430 1.264763 27 6 0 4.032715 -0.150599 -0.843073 28 6 0 6.350608 -0.175453 0.717301 29 6 0 5.237944 0.253348 -1.402015 30 6 0 6.408437 0.244272 -0.624113 31 6 0 7.654339 0.659618 -1.193574 32 1 0 -1.532767 -2.017338 1.027982 33 1 0 -0.384643 1.023904 1.175096 34 1 0 -1.874275 0.421592 1.936230 35 1 0 -0.168725 -2.145087 -1.712398 36 1 0 -1.810761 -2.717983 -1.355514 37 1 0 -0.414612 -3.508368 -0.604812 38 1 0 -1.072674 1.231566 -1.347305 39 1 0 -2.850969 0.073943 -2.536579 40 1 0 -6.007271 -1.482980 0.954224 41 1 0 -5.250608 -0.311614 -3.118329 42 1 0 -3.526825 2.336786 2.297505 43 1 0 3.115749 -1.435920 3.190188 44 1 0 -2.626767 4.576598 -1.107791 45 1 0 5.120075 -0.901201 2.299443 46 1 0 3.128067 -0.143850 -1.438652 47 1 0 7.251998 -0.185470 1.319987 48 1 0 5.279217 0.576494 -2.436434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466481 0.000000 3 F 8.798806 4.697010 0.000000 4 O 4.665501 4.289582 6.325977 0.000000 5 N 5.154523 3.666935 6.246531 2.951384 0.000000 6 N 2.575302 5.346116 8.760572 3.148373 4.820539 7 N 6.013190 4.804008 6.617497 2.799040 1.362831 8 N 7.242648 5.061102 6.487348 4.816527 2.198463 9 N 9.384204 12.887188 15.862268 9.585161 11.098411 10 C 3.910792 2.904313 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397121 2.406585 3.868619 12 C 3.742061 2.980904 6.412132 2.421872 1.458550 13 C 5.065590 2.381258 4.152928 2.433468 2.951304 14 C 3.921278 4.093962 6.409825 2.842845 5.066824 15 C 1.766446 4.158674 7.874808 3.047364 4.337054 16 C 5.270059 1.361533 3.602458 3.753701 3.520574 17 C 6.310339 3.628831 3.625500 2.763265 3.691990 18 C 2.552554 6.282404 10.028668 4.436434 5.691567 19 C 6.573676 2.343142 2.354176 4.888688 4.563268 20 C 7.452808 4.123814 2.364158 4.155895 4.696590 21 C 6.043841 3.891664 6.169471 4.229974 1.347023 22 C 1.723888 6.040237 10.205583 5.188616 5.935269 23 C 7.538987 3.601503 1.349261 5.014765 5.039404 24 C 3.997941 7.662048 11.190164 5.228139 6.633351 25 C 7.157716 5.454476 6.714502 4.048694 2.101159 26 C 4.723067 8.749510 12.494551 6.593828 7.748149 27 C 4.999942 8.098399 11.140220 4.952820 6.723712 28 C 6.100916 10.027584 13.602971 7.517216 8.763874 29 C 6.319803 9.462905 12.364868 6.121679 7.869019 30 C 6.794744 10.355709 13.551152 7.320411 8.824409 31 C 8.222121 11.748134 14.813851 8.545952 10.059108 32 H 2.777824 2.337518 6.100886 3.316667 4.136335 33 H 3.336430 3.898426 7.469126 2.614736 2.077558 34 H 3.494556 2.318491 6.360159 3.368797 2.063775 35 H 4.399899 4.957107 6.961706 2.559192 5.236021 36 H 4.789090 3.900701 5.475157 3.133780 5.219714 37 H 3.803833 4.596741 7.096069 3.870717 5.975625 38 H 5.272834 4.631056 6.426120 0.978401 2.457002 39 H 6.527070 4.507280 4.507534 2.343997 3.879224 40 H 6.968370 2.577446 2.617571 5.860239 5.266690 41 H 8.409079 5.207397 2.604806 4.775309 5.486939 42 H 5.952708 3.520415 6.183586 4.903524 2.135513 43 H 2.455644 6.854508 11.166292 6.236340 6.769761 44 H 8.089676 6.457821 7.224921 4.645727 3.142792 45 H 4.451920 8.718797 12.727468 7.086879 7.985307 46 H 4.934438 7.488763 10.225067 4.035402 6.088361 47 H 6.797086 10.879846 14.592186 8.552216 9.659548 48 H 7.142882 9.942695 12.487387 6.276584 8.179763 6 7 8 9 10 6 N 0.000000 7 N 5.101371 0.000000 8 N 6.975112 2.262436 0.000000 9 N 7.636477 10.689499 12.667115 0.000000 10 C 3.249796 3.008334 4.536141 10.423440 0.000000 11 C 2.506967 4.489778 5.987190 10.085064 1.572228 12 C 3.594081 2.448691 3.626181 10.459587 1.555469 13 C 4.698933 3.474843 4.471571 11.875808 1.542525 14 C 3.052703 5.432874 7.086082 10.152014 2.572104 15 C 1.300024 4.923099 6.533931 8.898618 2.579059 16 C 5.544681 4.371013 4.767819 12.973207 2.584759 17 C 5.536492 3.757054 4.790458 12.280731 2.561117 18 C 1.385127 6.021768 7.786302 6.883040 4.476108 19 C 6.879816 5.300508 5.331872 14.276535 3.879301 20 C 6.874029 4.792004 5.348451 13.640028 3.858987 21 C 6.070770 2.209494 1.328079 12.276020 3.633228 22 C 2.321378 6.534371 8.006438 7.792662 4.860399 23 C 7.429762 5.449902 5.579790 14.555912 4.346145 24 C 2.464456 6.721068 8.614866 5.408936 5.583225 25 C 6.411317 1.326980 1.359067 11.710904 4.165222 26 C 3.758703 7.884841 9.662355 4.843260 6.870383 27 C 2.843821 6.537322 8.613678 4.844121 5.649924 28 C 4.896258 8.738820 10.580839 3.518766 7.971288 29 C 4.232072 7.539821 9.628657 3.519030 6.942398 30 C 5.092866 8.590514 10.571636 2.595952 8.009721 31 C 6.490319 9.718312 11.702378 1.164495 9.328586 32 H 3.335618 5.005934 6.148957 10.970481 2.149310 33 H 2.966976 2.749255 4.169525 9.485141 2.168113 34 H 4.085619 3.319476 3.931722 11.152491 2.198919 35 H 2.834890 5.341129 7.232006 9.379045 2.853477 36 H 4.090513 5.570114 7.054986 11.122036 2.787634 37 H 3.281506 6.433131 8.042096 10.193301 3.518983 38 H 3.805232 1.944291 4.082359 9.748294 1.947733 39 H 5.318968 3.593280 5.007733 11.589314 2.725903 40 H 7.606472 6.136582 5.891279 15.110633 4.740152 41 H 7.619207 5.362931 5.929034 14.056174 4.728903 42 H 6.426060 3.239005 2.155242 12.889513 4.038688 43 H 3.364640 7.402669 8.758744 7.761484 5.882710 44 H 7.113754 2.106051 2.154526 11.860820 5.001760 45 H 4.121752 8.287954 9.905938 5.643001 7.159226 46 H 2.464446 5.816966 7.978738 5.660436 4.876702 47 H 5.861644 9.677309 11.439102 3.502133 8.946672 48 H 4.859228 7.683483 9.834631 3.502681 7.268961 11 12 13 14 15 11 C 0.000000 12 C 2.561629 0.000000 13 C 2.542989 2.545062 0.000000 14 C 1.539896 3.930636 3.090398 0.000000 15 C 1.512680 2.934019 3.901297 2.499265 0.000000 16 C 3.171571 3.120354 1.398558 3.831218 4.512458 17 C 3.595498 3.656068 1.400565 3.660216 4.953215 18 C 3.694944 4.487123 5.952263 4.305159 2.232443 19 C 4.455750 4.424705 2.458298 4.853811 5.853051 20 C 4.771045 4.823757 2.447798 4.713488 6.206789 21 C 4.946050 2.546789 3.675489 6.175845 5.475014 22 C 3.934208 4.642368 6.243931 4.770234 2.452317 23 C 5.093895 5.107522 2.803675 5.201053 6.559833 24 C 4.962681 5.601832 7.088231 5.365027 3.598152 25 C 5.687583 3.498769 4.298588 6.632357 6.185605 26 C 6.197921 6.732931 8.383775 6.649145 4.749560 27 C 5.245099 5.861523 7.107475 5.410739 4.137964 28 C 7.392080 7.861345 9.489651 7.728638 5.999406 29 C 6.610353 7.126405 8.378377 6.688128 5.526366 30 C 7.576725 8.040619 9.494689 7.752570 6.331650 31 C 8.953672 9.362786 10.795424 9.062229 7.744722 32 H 1.093024 2.828459 2.647678 2.153535 2.110591 33 H 2.802558 1.091792 3.480859 4.169118 2.593006 34 H 2.786147 1.089039 2.835002 4.261521 3.162726 35 H 2.176617 4.217921 3.561208 1.090703 2.764449 36 H 2.180662 4.265758 2.718101 1.092621 3.454350 37 H 2.170650 4.724992 4.031848 1.093240 2.722761 38 H 3.239487 2.427669 2.752817 3.809416 3.776318 39 H 3.791042 3.890231 2.135176 3.684101 4.987631 40 H 5.161863 5.107984 3.433495 5.623631 6.488160 41 H 5.656366 5.730189 3.432541 5.424095 7.066328 42 H 5.137711 2.884435 3.975287 6.451738 5.662765 43 H 4.967902 5.528037 7.248561 5.805885 3.511758 44 H 6.536383 4.482763 5.100559 7.351480 7.021542 45 H 6.385582 6.903138 8.649357 6.958089 4.881143 46 H 4.593947 5.274750 6.268508 4.647402 3.731638 47 H 8.330751 8.757189 10.470483 8.704743 6.895199 48 H 7.070962 7.559976 8.627173 7.013318 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680792 6.871044 0.000000 19 C 1.387746 2.791073 8.042490 0.000000 20 C 2.762603 1.394957 8.206850 2.430569 0.000000 21 C 3.832091 4.349230 6.861330 4.598550 5.043243 22 C 6.704277 7.352482 1.374921 8.056560 8.617560 23 C 2.371188 2.391557 8.696443 1.389572 1.388639 24 C 7.955886 7.851925 1.474284 9.310757 9.222861 25 C 4.978083 4.408607 7.281920 5.662865 5.154008 26 C 9.169220 9.211031 2.517348 10.538364 10.579038 27 C 8.161703 7.638562 2.491414 9.467857 9.013005 28 C 10.367343 10.208186 3.789828 11.729582 11.589800 29 C 9.484223 8.808609 3.773570 10.773947 10.173603 30 C 10.516498 10.035366 4.287111 11.844516 11.413364 31 C 11.863830 11.254839 5.718552 13.177827 12.623721 32 H 2.750832 3.875590 4.322192 3.984608 4.844346 33 H 4.150745 4.513165 3.658474 5.485824 5.770674 34 H 2.899334 4.129725 4.834974 4.175125 5.123619 35 H 4.565883 3.870103 4.130816 5.586965 5.018560 36 H 3.364207 3.039683 5.372631 4.150057 3.879152 37 H 4.544988 4.663375 4.312753 5.510054 5.607848 38 H 4.046092 2.921246 4.972922 5.106104 4.246204 39 H 3.357206 1.083064 6.672795 3.874098 2.149153 40 H 2.155456 3.874011 8.687802 1.082999 3.416585 41 H 3.846339 2.168145 8.978535 3.405836 1.083819 42 H 3.757407 4.831641 7.138617 4.449623 5.403069 43 H 7.626222 8.394179 2.219619 8.966818 9.645514 44 H 5.868387 4.968210 7.983495 6.453461 5.624231 45 H 9.290536 9.600136 2.749767 10.661787 10.942205 46 H 7.405663 6.685368 2.681141 8.666943 8.047780 47 H 11.295330 11.235331 4.663571 12.666270 12.615772 48 H 9.823596 8.890887 4.640233 11.059326 10.223378 21 22 23 24 25 21 C 0.000000 22 C 6.943371 0.000000 23 C 5.129826 8.900029 0.000000 24 C 7.838296 2.544364 9.852562 0.000000 25 C 2.099206 7.726615 5.714583 7.954394 0.000000 26 C 8.875947 3.033854 11.155525 1.407329 9.063052 27 C 8.001210 3.787497 9.818289 1.406721 7.761599 28 C 9.906620 4.420289 12.263369 2.432160 9.877565 29 C 9.128137 4.971500 11.055320 2.432748 8.693407 30 C 10.027728 5.233394 12.225439 2.812985 9.715065 31 C 11.249017 6.641117 13.498503 4.244442 10.784088 32 H 4.989932 4.226913 4.861237 5.705584 6.084161 33 H 3.204465 3.880123 6.150094 4.678712 3.884431 34 H 2.655008 4.679428 5.113998 6.091654 4.152824 35 H 6.455661 4.891437 5.748345 4.940971 6.582757 36 H 6.208054 5.794525 4.341378 6.430644 6.653088 37 H 7.054632 4.629027 5.957225 5.383788 7.647084 38 H 3.702218 5.725658 5.152443 5.656176 3.169583 39 H 4.720139 7.344030 3.376328 7.484947 4.333943 40 H 5.113194 8.550825 2.165306 10.020316 6.412799 41 H 5.821049 9.491567 2.147126 9.899221 5.615822 42 H 1.080712 7.014845 5.213978 8.232148 3.158063 43 H 7.691055 1.079840 9.873233 2.951856 8.542334 44 H 3.144080 8.542278 6.316886 8.513518 1.081195 45 H 9.028849 2.735596 11.396892 2.167921 9.443068 46 H 7.408099 4.055288 8.919079 2.150477 7.064413 47 H 10.753146 5.077763 13.250780 3.414148 10.783653 48 H 9.452235 5.912823 11.209041 3.415005 8.791169 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431747 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831092 6.161182 8.101646 7.543436 8.420631 33 H 5.753356 4.996550 6.856504 6.232875 7.070425 34 H 7.117444 6.553203 8.336124 7.858489 8.671224 35 H 6.285733 4.731365 7.230810 5.922913 7.081840 36 H 7.731097 6.403146 8.795963 7.649523 8.767275 37 H 6.553364 5.577643 7.656664 6.836477 7.786956 38 H 6.978588 5.313157 7.832460 6.386220 7.580553 39 H 8.873577 7.092496 9.763143 8.170063 9.456381 40 H 11.188944 10.286245 12.429116 11.619877 12.634253 41 H 11.280970 9.559436 12.219608 10.643056 11.935805 42 H 9.202404 8.555522 10.313684 9.739011 10.565221 43 H 2.923093 4.331290 4.262425 5.333448 5.311660 44 H 9.619027 8.170996 10.320185 8.979462 10.031844 45 H 1.084350 3.408982 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148138 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823661 0.000000 33 H 8.388595 3.254073 0.000000 34 H 10.032289 2.624866 1.777951 0.000000 35 H 8.326817 3.063758 4.292639 4.775901 0.000000 36 H 10.050996 2.499848 4.737037 4.549346 1.775347 37 H 9.100918 2.477793 4.869339 4.902254 1.773624 38 H 8.747086 4.050809 2.622788 3.475662 3.514570 39 H 10.606987 4.337881 4.556503 4.591385 3.577401 40 H 13.994404 4.506901 6.160130 4.655468 6.452741 41 H 13.083793 5.824409 6.625310 6.122564 5.582454 42 H 11.832960 4.954428 3.585634 2.555271 6.887913 43 H 6.648868 5.159640 4.729067 5.470202 5.943572 44 H 11.002328 7.017005 4.781247 5.205419 7.182518 45 H 4.589098 6.864596 5.939032 7.127597 6.753779 46 H 4.603560 5.596215 4.531496 6.060774 3.866358 47 H 2.682171 8.978480 7.733166 9.167177 8.252430 48 H 2.681943 8.070519 6.732208 8.385501 6.132806 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017932 4.842656 0.000000 39 H 3.204964 4.743470 2.432447 0.000000 40 H 4.946798 6.149034 6.084081 4.957010 0.000000 41 H 4.553095 6.318533 4.793022 2.499071 4.304686 42 H 6.468393 7.230155 4.530894 5.380112 4.748435 43 H 6.824778 5.582161 6.726605 8.406978 9.393149 44 H 7.344259 8.397219 3.696188 4.729229 7.238660 45 H 8.043376 6.772354 7.496506 9.374196 11.223453 46 H 5.570017 4.956394 4.421124 6.082906 9.538004 47 H 9.782920 8.574579 8.855654 10.817132 13.327622 48 H 7.892385 7.242970 6.477796 8.146319 11.963394 41 42 43 44 45 41 H 0.000000 42 H 6.270303 0.000000 43 H 10.538377 7.691163 0.000000 44 H 5.900968 4.174075 9.359460 0.000000 45 H 11.715414 9.233279 2.257581 10.081125 0.000000 46 H 8.547026 8.024962 4.805805 7.450517 4.302910 47 H 13.267619 11.113070 4.708485 11.232158 2.452896 48 H 10.589189 10.151609 6.355256 8.959392 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478288 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620742 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2295400063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000001 0.000003 0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000000615 -0.000003552 -0.000002685 2 9 0.000000386 -0.000002889 -0.000000668 3 9 0.000000061 0.000000846 -0.000000161 4 8 -0.000000093 0.000001453 0.000000665 5 7 -0.000000333 -0.000001153 0.000002967 6 7 0.000000288 -0.000000307 -0.000001463 7 7 -0.000000238 0.000000409 0.000004039 8 7 -0.000000431 -0.000001728 0.000005769 9 7 -0.000000517 0.000003351 0.000000042 10 6 -0.000000093 0.000000069 0.000000143 11 6 0.000000412 -0.000000657 -0.000001866 12 6 0.000000176 -0.000001496 0.000001434 13 6 0.000000102 0.000000198 -0.000000403 14 6 0.000000228 0.000001034 -0.000003220 15 6 0.000000185 -0.000000841 -0.000001411 16 6 0.000000007 -0.000001285 -0.000000272 17 6 -0.000000321 0.000001857 0.000000350 18 6 0.000000167 -0.000001100 -0.000001699 19 6 0.000000219 -0.000001070 -0.000000448 20 6 -0.000000358 0.000002022 0.000000422 21 6 -0.000000271 -0.000002073 0.000004300 22 6 0.000000653 -0.000002549 -0.000001969 23 6 -0.000000123 0.000000640 -0.000000323 24 6 0.000000279 -0.000000077 -0.000001256 25 6 -0.000000687 -0.000000182 0.000005862 26 6 0.000000430 -0.000000844 -0.000001552 27 6 -0.000000085 0.000001759 -0.000000978 28 6 -0.000000037 -0.000000019 -0.000001237 29 6 -0.000000185 0.000002567 -0.000000196 30 6 -0.000000120 0.000001753 -0.000000709 31 6 -0.000000413 0.000002777 -0.000000245 32 1 0.000000561 -0.000001591 -0.000002249 33 1 0.000000051 -0.000001667 0.000001547 34 1 0.000000196 -0.000002839 0.000000941 35 1 -0.000000006 0.000002249 -0.000002652 36 1 0.000000158 0.000001513 -0.000003203 37 1 0.000000376 0.000000697 -0.000004473 38 1 -0.000000570 0.000001710 0.000001940 39 1 -0.000000404 0.000002968 0.000000744 40 1 0.000000340 -0.000002194 -0.000000844 41 1 -0.000000492 0.000003346 0.000000598 42 1 -0.000000038 -0.000003596 0.000003886 43 1 0.000000762 -0.000003821 -0.000002316 44 1 -0.000000868 0.000001048 0.000006652 45 1 0.000000512 -0.000002343 -0.000001874 46 1 -0.000000224 0.000002335 -0.000000577 47 1 0.000000253 -0.000000710 -0.000001316 48 1 -0.000000510 0.000003984 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000086 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -2.59D-11 DEPred=-3.79D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00244 0.00312 0.00386 0.00534 Eigenvalues --- 0.00705 0.00964 0.01384 0.01429 0.01480 Eigenvalues --- 0.01752 0.01758 0.01968 0.02003 0.02027 Eigenvalues --- 0.02081 0.02088 0.02107 0.02126 0.02132 Eigenvalues --- 0.02145 0.02157 0.02162 0.02169 0.02192 Eigenvalues --- 0.02201 0.02227 0.02236 0.02278 0.02405 Eigenvalues --- 0.02446 0.02667 0.02937 0.03759 0.04597 Eigenvalues --- 0.04808 0.04922 0.05359 0.05506 0.05620 Eigenvalues --- 0.05632 0.05812 0.05896 0.06567 0.07184 Eigenvalues --- 0.07920 0.08278 0.08395 0.09412 0.12527 Eigenvalues --- 0.13610 0.14823 0.15524 0.15986 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16030 Eigenvalues --- 0.16053 0.16087 0.16117 0.16402 0.17042 Eigenvalues --- 0.17766 0.18876 0.19438 0.20221 0.21975 Eigenvalues --- 0.22437 0.22759 0.23051 0.23992 0.24005 Eigenvalues --- 0.24182 0.24370 0.24880 0.24975 0.25021 Eigenvalues --- 0.25105 0.25621 0.25792 0.26214 0.26440 Eigenvalues --- 0.27809 0.28334 0.28972 0.29235 0.30653 Eigenvalues --- 0.31006 0.31879 0.32874 0.34360 0.34437 Eigenvalues --- 0.34548 0.34658 0.34732 0.34853 0.35135 Eigenvalues --- 0.35337 0.35434 0.35464 0.35539 0.35625 Eigenvalues --- 0.35668 0.35685 0.35779 0.35986 0.36133 Eigenvalues --- 0.36203 0.40717 0.41196 0.41446 0.41523 Eigenvalues --- 0.42102 0.42676 0.44019 0.44243 0.45233 Eigenvalues --- 0.45682 0.46276 0.46394 0.46935 0.47122 Eigenvalues --- 0.47206 0.48190 0.48703 0.49622 0.50795 Eigenvalues --- 0.51310 0.53040 0.53723 0.55317 0.59602 Eigenvalues --- 0.61897 0.63593 1.25682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.13570613D-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: 0.40548 0.59452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 0.00000 -0.00000 0.00000 2.54550 R10 2.45669 -0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 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1.92917 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 -0.00000 -0.00000 2.21039 A57 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 -0.00000 0.00000 -0.00000 2.10398 A59 2.25215 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 0.00000 0.00000 0.00000 0.00000 2.13033 A63 2.12476 0.00000 0.00000 0.00000 0.00000 2.12476 A64 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 -0.00000 0.00000 -0.00000 2.06935 A66 2.00295 0.00000 0.00000 -0.00000 0.00000 2.00295 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 -0.00000 -0.00000 0.00000 0.00000 2.15707 A69 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A70 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07090 0.00000 -0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D102 0.00598 -0.00000 -0.00001 -0.00000 -0.00001 0.00597 D103 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D104 -3.13613 0.00000 -0.00000 -0.00000 -0.00001 -3.13614 D105 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D106 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D111 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.803807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764229 -1.779788 2.571908 2 9 0 -3.577701 -1.139340 1.743064 3 9 0 -7.049516 -1.127871 -1.420521 4 8 0 -0.882480 0.274222 -1.279873 5 7 0 -2.122169 2.064593 0.712214 6 7 0 1.551511 -1.020720 0.240346 7 7 0 -1.799281 2.770900 -0.407689 8 7 0 -3.447473 3.818535 0.734477 9 7 0 8.667920 0.997686 -1.656637 10 6 0 -1.573665 -0.217541 -0.146160 11 6 0 -0.893204 -1.575590 0.259521 12 6 0 -1.443114 0.809668 1.014565 13 6 0 -3.058504 -0.466913 -0.481497 14 6 0 -0.817715 -2.546667 -0.933203 15 6 0 0.479837 -1.401633 0.870013 16 6 0 -3.987537 -0.910922 0.464928 17 6 0 -3.547711 -0.259365 -1.777329 18 6 0 2.665997 -0.992356 1.062351 19 6 0 -5.327034 -1.140623 0.184172 20 6 0 -4.884659 -0.475768 -2.111463 21 6 0 -3.105043 2.705794 1.373495 22 6 0 2.426246 -1.373311 2.361505 23 6 0 -5.752031 -0.912994 -1.119083 24 6 0 3.961054 -0.571658 0.497234 25 6 0 -2.625311 3.807695 -0.347648 26 6 0 5.140640 -0.577374 1.264775 27 6 0 4.032733 -0.150663 -0.843097 28 6 0 6.350606 -0.175411 0.717308 29 6 0 5.237964 0.253270 -1.402043 30 6 0 6.408447 0.244248 -0.624126 31 6 0 7.654351 0.659579 -1.193592 32 1 0 -1.532761 -2.017335 1.027979 33 1 0 -0.384657 1.023910 1.175118 34 1 0 -1.874290 0.421583 1.936240 35 1 0 -0.168718 -2.145065 -1.712402 36 1 0 -1.810753 -2.717967 -1.355522 37 1 0 -0.414602 -3.508353 -0.604824 38 1 0 -1.072681 1.231587 -1.347286 39 1 0 -2.850960 0.073968 -2.536575 40 1 0 -6.007272 -1.483002 0.954197 41 1 0 -5.250595 -0.311595 -3.118341 42 1 0 -3.526848 2.336765 2.297527 43 1 0 3.115752 -1.435906 3.190188 44 1 0 -2.626796 4.576609 -1.107748 45 1 0 5.120061 -0.901089 2.299472 46 1 0 3.128092 -0.143955 -1.438689 47 1 0 7.251987 -0.185385 1.320007 48 1 0 5.279246 0.576364 -2.436478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466488 0.000000 3 F 8.798812 4.697010 0.000000 4 O 4.665493 4.289583 6.325977 0.000000 5 N 5.154515 3.666934 6.246529 2.951385 0.000000 6 N 2.575302 5.346124 8.760572 3.148373 4.820555 7 N 6.013181 4.804007 6.617492 2.799041 1.362831 8 N 7.242638 5.061099 6.487346 4.816529 2.198463 9 N 9.384204 12.887206 15.862267 9.585170 11.098458 10 C 3.910788 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098021 6.397122 2.406585 3.868620 12 C 3.742054 2.980906 6.412132 2.421872 1.458550 13 C 5.065591 2.381258 4.152928 2.433468 2.951303 14 C 3.921282 4.093958 6.409820 2.842848 5.066825 15 C 1.766445 4.158680 7.874810 3.047360 4.337056 16 C 5.270064 1.361533 3.602457 3.753702 3.520573 17 C 6.310339 3.628832 3.625500 2.763265 3.691988 18 C 2.552554 6.282415 10.028669 4.436431 5.691579 19 C 6.573682 2.343141 2.354176 4.888689 4.563266 20 C 7.452810 4.123814 2.364158 4.155896 4.696588 21 C 6.043832 3.891663 6.169471 4.229976 1.347023 22 C 1.723889 6.040247 10.205587 5.188609 5.935269 23 C 7.538992 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662061 11.190165 5.228140 6.633373 25 C 7.157707 5.454473 6.714496 4.048696 2.101158 26 C 4.723068 8.749516 12.494549 6.593817 7.748142 27 C 4.999943 8.098420 11.140224 4.952839 6.723777 28 C 6.100916 10.027592 13.602968 7.517209 8.763878 29 C 6.319804 9.462928 12.364871 6.121698 7.869087 30 C 6.794744 10.355725 13.551152 7.320417 8.824447 31 C 8.222122 11.748151 14.813851 8.545960 10.059151 32 H 2.777825 2.337520 6.100892 3.316668 4.136333 33 H 3.336418 3.898428 7.469126 2.614736 2.077559 34 H 3.494552 2.318492 6.360159 3.368797 2.063775 35 H 4.399901 4.957104 6.961699 2.559196 5.236024 36 H 4.789094 3.900693 5.475150 3.133785 5.219712 37 H 3.803841 4.596737 7.096065 3.870720 5.975625 38 H 5.272827 4.631056 6.426115 0.978401 2.457004 39 H 6.527067 4.507280 4.507534 2.343996 3.879222 40 H 6.968379 2.577447 2.617571 5.860239 5.266688 41 H 8.409081 5.207398 2.604806 4.775309 5.486937 42 H 5.952700 3.520414 6.183589 4.903526 2.135513 43 H 2.455644 6.854519 11.166298 6.236333 6.769762 44 H 8.089667 6.457819 7.224913 4.645730 3.142791 45 H 4.451921 8.718796 12.727465 7.086858 7.985271 46 H 4.934439 7.488791 10.225073 4.035441 6.088457 47 H 6.797086 10.879851 14.592182 8.552203 9.659535 48 H 7.142883 9.942722 12.487392 6.276615 8.179856 6 7 8 9 10 6 N 0.000000 7 N 5.101386 0.000000 8 N 6.975127 2.262436 0.000000 9 N 7.636477 10.689549 12.667177 0.000000 10 C 3.249802 3.008335 4.536142 10.423453 0.000000 11 C 2.506966 4.489779 5.987191 10.085063 1.572228 12 C 3.594095 2.448692 3.626180 10.459622 1.555469 13 C 4.698936 3.474841 4.471571 11.875817 1.542525 14 C 3.052698 5.432877 7.086083 10.151998 2.572105 15 C 1.300024 4.923102 6.533933 8.898618 2.579060 16 C 5.544686 4.371011 4.767818 12.973219 2.584760 17 C 5.536492 3.757050 4.790458 12.280732 2.561117 18 C 1.385126 6.021779 7.786314 6.883040 4.476111 19 C 6.879819 5.300505 5.331870 14.276543 3.879301 20 C 6.874029 4.792000 5.348450 13.640027 3.858987 21 C 6.070785 2.209495 1.328079 12.276074 3.633229 22 C 2.321378 6.534370 8.006438 7.792663 4.860398 23 C 7.429763 5.449898 5.579788 14.555914 4.346145 24 C 2.464456 6.721089 8.614891 5.408936 5.583231 25 C 6.411332 1.326980 1.359067 11.710964 4.165223 26 C 3.758704 7.884832 9.662345 4.843260 6.870379 27 C 2.843820 6.537392 8.613754 4.844121 5.649946 28 C 4.896259 8.738823 10.580843 3.518766 7.971287 29 C 4.232071 7.539895 9.628740 3.519030 6.942420 30 C 5.092866 8.590554 10.571683 2.595952 8.009732 31 C 6.490319 9.718358 11.702434 1.164495 9.328598 32 H 3.335618 5.005934 6.148955 10.970479 2.149311 33 H 2.966995 2.749257 4.169525 9.485182 2.168113 34 H 4.085634 3.319476 3.931720 11.152526 2.198919 35 H 2.834884 5.341135 7.232010 9.379028 2.853478 36 H 4.090509 5.570115 7.054985 11.122020 2.787634 37 H 3.281498 6.433134 8.042096 10.193277 3.518983 38 H 3.805240 1.944293 4.082361 9.748319 1.947732 39 H 5.318965 3.593276 5.007734 11.589312 2.725903 40 H 7.606477 6.136579 5.891276 15.110643 4.740153 41 H 7.619205 5.362927 5.929033 14.056168 4.728903 42 H 6.426074 3.239005 2.155242 12.889566 4.038689 43 H 3.364639 7.402668 8.758744 7.761485 5.882709 44 H 7.113769 2.106051 2.154526 11.860884 5.001761 45 H 4.121754 8.287914 9.905892 5.643001 7.159212 46 H 2.464444 5.817074 7.978849 5.660436 4.876737 47 H 5.861645 9.677294 11.439085 3.502132 8.946665 48 H 4.859226 7.683588 9.834748 3.502681 7.268991 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930637 3.090396 0.000000 15 C 1.512680 2.934023 3.901299 2.499265 0.000000 16 C 3.171572 3.120355 1.398558 3.831213 4.512462 17 C 3.595499 3.656068 1.400565 3.660215 4.953214 18 C 3.694944 4.487134 5.952266 4.305156 2.232443 19 C 4.455751 4.424705 2.458298 4.853806 5.853054 20 C 4.771047 4.823757 2.447797 4.713486 6.206790 21 C 4.946050 2.546788 3.675490 6.175845 5.475017 22 C 3.934209 4.642369 6.243932 4.770235 2.452317 23 C 5.093896 5.107522 2.803675 5.201049 6.559835 24 C 4.962681 5.601851 7.088235 5.365020 3.598152 25 C 5.687584 3.498769 4.298587 6.632359 6.185608 26 C 6.197922 6.732927 8.383771 6.649152 4.749561 27 C 5.245097 5.861574 7.107490 5.410712 4.137964 28 C 7.392080 7.861350 9.489650 7.728640 5.999406 29 C 6.610351 7.126456 8.378391 6.688102 5.526366 30 C 7.576724 8.040648 9.494696 7.752558 6.331650 31 C 8.953671 9.362818 10.795431 9.062214 7.744722 32 H 1.093024 2.828456 2.647682 2.153536 2.110590 33 H 2.802559 1.091792 3.480860 4.169121 2.593009 34 H 2.786147 1.089039 2.835003 4.261521 3.162731 35 H 2.176617 4.217924 3.561205 1.090703 2.764449 36 H 2.180662 4.265757 2.718097 1.092621 3.454351 37 H 2.170651 4.724993 4.031846 1.093240 2.722761 38 H 3.239488 2.427670 2.752814 3.809419 3.776318 39 H 3.791043 3.890229 2.135176 3.684103 4.987629 40 H 5.161864 5.107985 3.433495 5.623625 6.488165 41 H 5.656367 5.730188 3.432541 5.424094 7.066328 42 H 5.137710 2.884434 3.975290 6.451737 5.662768 43 H 4.967902 5.528038 7.248563 5.805886 3.511758 44 H 6.536384 4.482763 5.100557 7.351483 7.021544 45 H 6.385585 6.903111 8.649348 6.958110 4.881145 46 H 4.593943 5.274825 6.268532 4.647358 3.731637 47 H 8.330753 8.757181 10.470478 8.704752 6.895200 48 H 7.070959 7.560044 8.627193 7.013281 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680798 6.871043 0.000000 19 C 1.387746 2.791073 8.042495 0.000000 20 C 2.762603 1.394957 8.206849 2.430569 0.000000 21 C 3.832091 4.349231 6.861343 4.598549 5.043243 22 C 6.704283 7.352481 1.374921 8.056566 8.617561 23 C 2.371188 2.391557 8.696445 1.389572 1.388639 24 C 7.955893 7.851924 1.474285 9.310763 9.222860 25 C 4.978081 4.408604 7.281932 5.662861 5.154004 26 C 9.169221 9.211024 2.517348 10.538365 10.579032 27 C 8.161719 7.638569 2.491415 9.467869 9.013009 28 C 10.367346 10.208180 3.789828 11.729584 11.589795 29 C 9.484238 8.808616 3.773571 10.773959 10.173606 30 C 10.516507 10.035367 4.287111 11.844523 11.413362 31 C 11.863841 11.254839 5.718553 13.177834 12.623719 32 H 2.750836 3.875595 4.322191 3.984613 4.844352 33 H 4.150745 4.513164 3.658488 5.485824 5.770674 34 H 2.899335 4.129725 4.834988 4.175126 5.123618 35 H 4.565878 3.870100 4.130812 5.586959 5.018555 36 H 3.364200 3.039683 5.372628 4.150049 3.879150 37 H 4.544984 4.663374 4.312749 5.510049 5.607846 38 H 4.046090 2.921240 4.972926 5.106100 4.246199 39 H 3.357206 1.083064 6.672791 3.874098 2.149154 40 H 2.155456 3.874011 8.687809 1.082999 3.416585 41 H 3.846339 2.168145 8.978533 3.405836 1.083819 42 H 3.757409 4.831643 7.138630 4.449625 5.403072 43 H 7.626229 8.394178 2.219619 8.966826 9.645515 44 H 5.868383 4.968206 7.983505 6.453456 5.624225 45 H 9.290531 9.600124 2.749768 10.661784 10.942196 46 H 7.405685 6.685383 2.681141 8.666959 8.047789 47 H 11.295329 11.235322 4.663571 12.666269 12.615764 48 H 9.823617 8.890900 4.640233 11.059341 10.223385 21 22 23 24 25 21 C 0.000000 22 C 6.943372 0.000000 23 C 5.129826 8.900033 0.000000 24 C 7.838319 2.544364 9.852564 0.000000 25 C 2.099205 7.726614 5.714578 7.954418 0.000000 26 C 8.875939 3.033854 11.155523 1.407329 9.063042 27 C 8.001279 3.787498 9.818295 1.406721 7.761676 28 C 9.906625 4.420289 12.263367 2.432160 9.877568 29 C 9.128211 4.971501 11.055325 2.432748 8.693490 30 C 10.027771 5.233394 12.225441 2.812985 9.715111 31 C 11.249066 6.641118 13.498504 4.244442 10.784142 32 H 4.989930 4.226913 4.861243 5.705583 6.084160 33 H 3.204464 3.880123 6.150094 4.678735 3.884432 34 H 2.655006 4.679433 5.113998 6.091675 4.152823 35 H 6.455663 4.891437 5.748339 4.940963 6.582762 36 H 6.208052 5.794527 4.341371 6.430638 6.653089 37 H 7.054632 4.629031 5.957222 5.383779 7.647086 38 H 3.702220 5.725654 5.152438 5.656186 3.169585 39 H 4.720139 7.344025 3.376328 7.484943 4.333941 40 H 5.113194 8.550834 2.165306 10.020324 6.412795 41 H 5.821050 9.491566 2.147126 9.899217 5.615818 42 H 1.080712 7.014847 5.213981 8.232172 3.158063 43 H 7.691057 1.079840 9.873238 2.951857 8.542333 44 H 3.144080 8.542277 6.316879 8.513542 1.081195 45 H 9.028808 2.735595 11.396887 2.167921 9.443023 46 H 7.408199 4.055290 8.919089 2.150477 7.064528 47 H 10.753132 5.077762 13.250776 3.414148 10.783635 48 H 9.452337 5.912824 11.209050 3.415005 8.791287 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161179 8.101647 7.543433 8.420629 33 H 5.753351 4.996613 6.856509 6.232937 7.070460 34 H 7.117445 6.553251 8.336132 7.858538 8.671254 35 H 6.285739 4.731334 7.230810 5.922883 7.081826 36 H 7.731103 6.403121 8.795965 7.649498 8.767263 37 H 6.553377 5.577602 7.656669 6.836437 7.786937 38 H 6.978579 5.313199 7.832457 6.386262 7.580572 39 H 8.873566 7.092500 9.763133 8.170067 9.456378 40 H 11.188948 10.286258 12.429121 11.619890 12.634262 41 H 11.280962 9.559436 12.219600 10.643055 11.935800 42 H 9.202398 8.555588 10.313691 9.739081 10.565262 43 H 2.923092 4.331293 4.262425 5.333450 5.311662 44 H 9.619016 8.171075 10.320187 8.979550 10.031892 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823660 0.000000 33 H 8.388634 3.254069 0.000000 34 H 10.032322 2.624862 1.777951 0.000000 35 H 8.326801 3.063758 4.292645 4.775902 0.000000 36 H 10.050982 2.499849 4.737039 4.549342 1.775347 37 H 9.100896 2.477793 4.869342 4.902253 1.773624 38 H 8.747109 4.050809 2.622791 3.475662 3.514575 39 H 10.606984 4.337885 4.556502 4.591383 3.577400 40 H 13.994413 4.506906 6.160131 4.655469 6.452735 41 H 13.083787 5.824415 6.625309 6.122563 5.582450 42 H 11.833008 4.954424 3.585632 2.555269 6.887914 43 H 6.648870 5.159640 4.729066 5.470208 5.943572 44 H 11.002385 7.017004 4.781249 5.205418 7.182524 45 H 4.589097 6.864600 5.938999 7.127576 6.753798 46 H 4.603560 5.596209 4.531589 6.060842 3.866306 47 H 2.682171 8.978482 7.733157 9.167174 8.252438 48 H 2.681943 8.070514 6.732290 8.385565 6.132763 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017934 4.842659 0.000000 39 H 3.204968 4.743471 2.432440 0.000000 40 H 4.946789 6.149028 6.084078 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468390 7.230153 4.530896 5.380114 4.748437 43 H 6.824780 5.582164 6.726602 8.406973 9.393160 44 H 7.344261 8.397222 3.696191 4.729226 7.238655 45 H 8.043395 6.772389 7.496480 9.374181 11.223454 46 H 5.569977 4.956328 4.421195 6.082920 9.538020 47 H 9.782928 8.574595 8.855641 10.817118 13.327625 48 H 7.892349 7.242913 6.477858 8.146329 11.963410 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538377 7.691166 0.000000 44 H 5.900962 4.174074 9.359458 0.000000 45 H 11.715404 9.233240 2.257577 10.081077 0.000000 46 H 8.547031 8.025055 4.805808 7.450637 4.302910 47 H 13.267608 11.113059 4.708484 11.232139 2.452896 48 H 10.589191 10.151705 6.355259 8.959519 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620740 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2287036692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000649 -0.000003330 -0.000002376 2 9 0.000000470 -0.000002893 -0.000000692 3 9 0.000000025 0.000000835 -0.000000179 4 8 -0.000000222 0.000001562 0.000000671 5 7 0.000000110 -0.000001127 0.000002723 6 7 0.000000144 -0.000000112 -0.000001465 7 7 -0.000000682 0.000000418 0.000004297 8 7 -0.000000657 -0.000001264 0.000005741 9 7 -0.000000510 0.000003409 0.000000031 10 6 0.000000027 0.000000019 0.000000048 11 6 0.000000367 -0.000000590 -0.000001802 12 6 0.000000038 -0.000001569 0.000001500 13 6 0.000000154 0.000000194 -0.000000029 14 6 0.000000205 0.000001133 -0.000003091 15 6 0.000000345 -0.000001080 -0.000001842 16 6 0.000000136 -0.000001257 -0.000000316 17 6 -0.000000451 0.000001830 0.000000175 18 6 0.000000320 -0.000001042 -0.000001659 19 6 0.000000017 -0.000001069 -0.000000642 20 6 -0.000000301 0.000002041 0.000000415 21 6 -0.000000321 -0.000002407 0.000004427 22 6 0.000000591 -0.000002771 -0.000002109 23 6 -0.000000031 0.000000648 -0.000000198 24 6 0.000000127 -0.000000093 -0.000001306 25 6 -0.000000264 -0.000000386 0.000005558 26 6 0.000000306 -0.000000923 -0.000001500 27 6 -0.000000107 0.000001711 -0.000000756 28 6 0.000000139 -0.000000033 -0.000001201 29 6 -0.000000313 0.000002623 -0.000000402 30 6 -0.000000239 0.000001714 -0.000000572 31 6 -0.000000145 0.000002799 -0.000000341 32 1 0.000000441 -0.000001605 -0.000002274 33 1 0.000000014 -0.000001662 0.000001527 34 1 0.000000227 -0.000002883 0.000001039 35 1 0.000000019 0.000002236 -0.000002706 36 1 0.000000139 0.000001512 -0.000003207 37 1 0.000000405 0.000000712 -0.000004473 38 1 -0.000000449 0.000001619 0.000001952 39 1 -0.000000445 0.000002932 0.000000717 40 1 0.000000382 -0.000002179 -0.000000823 41 1 -0.000000453 0.000003344 0.000000628 42 1 -0.000000049 -0.000003627 0.000003956 43 1 0.000000752 -0.000003807 -0.000002292 44 1 -0.000000914 0.000001103 0.000006666 45 1 0.000000495 -0.000002352 -0.000001904 46 1 -0.000000233 0.000002373 -0.000000592 47 1 0.000000244 -0.000000720 -0.000001331 48 1 -0.000000500 0.000004014 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006666 RMS 0.000001816 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 0.000000058 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 4.41D-11 DEPred=-2.80D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00243 0.00315 0.00334 0.00526 Eigenvalues --- 0.00708 0.00964 0.01386 0.01442 0.01488 Eigenvalues --- 0.01745 0.01765 0.01967 0.02003 0.02025 Eigenvalues --- 0.02081 0.02089 0.02107 0.02126 0.02133 Eigenvalues --- 0.02146 0.02155 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02409 Eigenvalues --- 0.02447 0.02665 0.02939 0.03762 0.04579 Eigenvalues --- 0.04814 0.04911 0.05350 0.05503 0.05589 Eigenvalues --- 0.05626 0.05802 0.05922 0.06566 0.07173 Eigenvalues --- 0.07981 0.08282 0.08403 0.09409 0.12500 Eigenvalues --- 0.13795 0.14805 0.15472 0.15986 0.16001 Eigenvalues --- 0.16002 0.16004 0.16004 0.16011 0.16028 Eigenvalues --- 0.16054 0.16087 0.16117 0.16425 0.17091 Eigenvalues --- 0.17794 0.18868 0.19484 0.20230 0.21974 Eigenvalues --- 0.22430 0.22760 0.22963 0.23934 0.24001 Eigenvalues --- 0.24171 0.24359 0.24877 0.24967 0.25023 Eigenvalues --- 0.25099 0.25618 0.25793 0.26202 0.26435 Eigenvalues --- 0.27866 0.28348 0.28930 0.29269 0.30600 Eigenvalues --- 0.31171 0.31948 0.33313 0.34360 0.34442 Eigenvalues --- 0.34548 0.34681 0.34723 0.34856 0.35139 Eigenvalues --- 0.35355 0.35435 0.35463 0.35541 0.35627 Eigenvalues --- 0.35676 0.35688 0.35800 0.36028 0.36169 Eigenvalues --- 0.36263 0.40731 0.41236 0.41359 0.41492 Eigenvalues --- 0.42102 0.42669 0.44021 0.44429 0.45299 Eigenvalues --- 0.45669 0.46273 0.46396 0.46987 0.47126 Eigenvalues --- 0.47228 0.48201 0.48661 0.49634 0.50664 Eigenvalues --- 0.51322 0.53027 0.53736 0.55314 0.59730 Eigenvalues --- 0.62152 0.63844 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.62936720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59617 0.40383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 0.00000 2.50971 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 0.00000 -0.00000 0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 -0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 0.00000 1.87560 A3 2.10128 0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 -0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94557 -0.00000 -0.00000 -0.00000 -0.00000 1.94557 A16 1.97975 0.00000 -0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 -0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 0.00000 -0.00000 0.00000 1.87309 A24 1.89725 0.00000 -0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 -0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 -0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 0.00000 -0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 -0.00000 0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 0.00000 -0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 -0.00000 0.00000 -0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 0.00000 2.12531 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 0.00000 -0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 0.00000 -0.00000 0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 0.00000 -0.00000 2.08419 A62 2.13033 0.00000 -0.00000 0.00000 0.00000 2.13033 A63 2.12476 0.00000 -0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 -0.00000 -0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.014164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779754 2.571924 2 9 0 -3.577711 -1.139347 1.743057 3 9 0 -7.049500 -1.127890 -1.420556 4 8 0 -0.882473 0.274238 -1.279854 5 7 0 -2.122189 2.064597 0.712227 6 7 0 1.551515 -1.020712 0.240353 7 7 0 -1.799291 2.770912 -0.407668 8 7 0 -3.447514 3.818524 0.734474 9 7 0 8.667929 0.997639 -1.656667 10 6 0 -1.573665 -0.217531 -0.146147 11 6 0 -0.893200 -1.575578 0.259536 12 6 0 -1.443129 0.809676 1.014581 13 6 0 -3.058500 -0.466910 -0.481497 14 6 0 -0.817710 -2.546657 -0.933186 15 6 0 0.479840 -1.401616 0.870025 16 6 0 -3.987538 -0.910928 0.464919 17 6 0 -3.547698 -0.259361 -1.777332 18 6 0 2.666003 -0.992342 1.062355 19 6 0 -5.327031 -1.140637 0.184151 20 6 0 -4.884642 -0.475771 -2.111478 21 6 0 -3.105081 2.705784 1.373494 22 6 0 2.426252 -1.373282 2.361514 23 6 0 -5.752019 -0.913006 -1.119107 24 6 0 3.961060 -0.571657 0.497232 25 6 0 -2.625334 3.807697 -0.347638 26 6 0 5.140652 -0.577396 1.264762 27 6 0 4.032733 -0.150650 -0.843097 28 6 0 6.350619 -0.175444 0.717288 29 6 0 5.237965 0.253272 -1.402050 30 6 0 6.408454 0.244226 -0.624143 31 6 0 7.654360 0.659545 -1.193615 32 1 0 -1.532756 -2.017323 1.027996 33 1 0 -0.384674 1.023923 1.175142 34 1 0 -1.874309 0.421587 1.936252 35 1 0 -0.168716 -2.145054 -1.712387 36 1 0 -1.810747 -2.717962 -1.355504 37 1 0 -0.414592 -3.508340 -0.604806 38 1 0 -1.072679 1.231602 -1.347266 39 1 0 -2.850943 0.073979 -2.536572 40 1 0 -6.007274 -1.483022 0.954169 41 1 0 -5.250570 -0.311597 -3.118358 42 1 0 -3.526896 2.336747 2.297519 43 1 0 3.115760 -1.435870 3.190197 44 1 0 -2.626815 4.576614 -1.107735 45 1 0 5.120077 -0.901123 2.299456 46 1 0 3.128088 -0.143926 -1.438681 47 1 0 7.252006 -0.185437 1.319979 48 1 0 5.279243 0.576374 -2.436482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466502 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665482 4.289583 6.325977 0.000000 5 N 5.154508 3.666936 6.246530 2.951384 0.000000 6 N 2.575302 5.346135 8.760569 3.148368 4.820570 7 N 6.013168 4.804011 6.617499 2.799043 1.362831 8 N 7.242635 5.061094 6.487331 4.816525 2.198463 9 N 9.384204 12.887224 15.862257 9.585170 11.098500 10 C 3.910784 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098021 6.397121 2.406586 3.868620 12 C 3.742047 2.980907 6.412133 2.421872 1.458550 13 C 5.065594 2.381259 4.152927 2.433468 2.951303 14 C 3.921286 4.093947 6.409808 2.842854 5.066825 15 C 1.766445 4.158689 7.874811 3.047353 4.337060 16 C 5.270074 1.361533 3.602457 3.753702 3.520574 17 C 6.310340 3.628832 3.625500 2.763266 3.691987 18 C 2.552554 6.282430 10.028669 4.436423 5.691594 19 C 6.573694 2.343142 2.354176 4.888689 4.563267 20 C 7.452814 4.123814 2.364158 4.155896 4.696588 21 C 6.043831 3.891657 6.169458 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188598 5.935274 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662077 11.190162 5.228134 6.633398 25 C 7.157697 5.454473 6.714493 4.048694 2.101158 26 C 4.723068 8.749538 12.494550 6.593814 7.748179 27 C 4.999943 8.098431 11.140213 4.952832 6.723795 28 C 6.100916 10.027615 13.602967 7.517208 8.763919 29 C 6.319803 9.462939 12.364859 6.121693 7.869112 30 C 6.794744 10.355743 13.551144 7.320415 8.824483 31 C 8.222122 11.748169 14.813842 8.545959 10.059190 32 H 2.777827 2.337520 6.100899 3.316668 4.136329 33 H 3.336404 3.898429 7.469127 2.614735 2.077559 34 H 3.494552 2.318494 6.360160 3.368797 2.063775 35 H 4.399905 4.957095 6.961679 2.559201 5.236027 36 H 4.789098 3.900675 5.475134 3.133796 5.219711 37 H 3.803848 4.596729 7.096054 3.870723 5.975625 38 H 5.272815 4.631057 6.426115 0.978401 2.457003 39 H 6.527065 4.507281 4.507533 2.343996 3.879220 40 H 6.968394 2.577447 2.617571 5.860240 5.266690 41 H 8.409083 5.207398 2.604806 4.775309 5.486935 42 H 5.952704 3.520404 6.183569 4.903521 2.135514 43 H 2.455644 6.854538 11.166307 6.236321 6.769765 44 H 8.089655 6.457819 7.224912 4.645729 3.142791 45 H 4.451920 8.718822 12.727471 7.086857 7.985312 46 H 4.934439 7.488796 10.225057 4.035428 6.088463 47 H 6.797086 10.879877 14.592183 8.552203 9.659583 48 H 7.142882 9.942730 12.487374 6.276609 8.179876 6 7 8 9 10 6 N 0.000000 7 N 5.101396 0.000000 8 N 6.975145 2.262437 0.000000 9 N 7.636477 10.689583 12.667238 0.000000 10 C 3.249805 3.008337 4.536137 10.423462 0.000000 11 C 2.506966 4.489781 5.987187 10.085062 1.572228 12 C 3.594112 2.448692 3.626180 10.459656 1.555469 13 C 4.698936 3.474845 4.471561 11.875819 1.542525 14 C 3.052692 5.432882 7.086076 10.151986 2.572105 15 C 1.300024 4.923101 6.533937 8.898618 2.579059 16 C 5.544690 4.371015 4.767808 12.973227 2.584760 17 C 5.536487 3.757055 4.790444 12.280723 2.561117 18 C 1.385126 6.021785 7.786335 6.883040 4.476114 19 C 6.879821 5.300511 5.331858 14.276546 3.879301 20 C 6.874023 4.792005 5.348435 13.640014 3.858987 21 C 6.070805 2.209495 1.328079 12.276132 3.633224 22 C 2.321378 6.534365 8.006450 7.792662 4.860398 23 C 7.429761 5.449904 5.579774 14.555908 4.346145 24 C 2.464456 6.721105 8.614925 5.408936 5.583236 25 C 6.411344 1.326979 1.359067 11.711011 4.165221 26 C 3.758703 7.884859 9.662397 4.843260 6.870388 27 C 2.843820 6.537402 8.613778 4.844121 5.649948 28 C 4.896258 8.738854 10.580902 3.518766 7.971297 29 C 4.232071 7.539912 9.628774 3.519030 6.942423 30 C 5.092865 8.590581 10.571733 2.595952 8.009740 31 C 6.490319 9.718389 11.702490 1.164495 9.328606 32 H 3.335617 5.005933 6.148948 10.970478 2.149311 33 H 2.967017 2.749254 4.169529 9.485223 2.168113 34 H 4.085654 3.319475 3.931720 11.152565 2.198919 35 H 2.834878 5.341141 7.232006 9.379015 2.853478 36 H 4.090504 5.570122 7.054974 11.122008 2.787634 37 H 3.281489 6.433138 8.042091 10.193256 3.518983 38 H 3.805240 1.944295 4.082358 9.748329 1.947732 39 H 5.318957 3.593279 5.007720 11.589297 2.725903 40 H 7.606481 6.136585 5.891266 15.110650 4.740153 41 H 7.619197 5.362932 5.929016 14.056147 4.728903 42 H 6.426097 3.239005 2.155243 12.889630 4.038682 43 H 3.364639 7.402660 8.758755 7.761485 5.882708 44 H 7.113778 2.106051 2.154526 11.860929 5.001760 45 H 4.121752 8.287944 9.905950 5.643001 7.159222 46 H 2.464445 5.817072 7.978856 5.660436 4.876734 47 H 5.861644 9.677331 11.439154 3.502132 8.946677 48 H 4.859227 7.683601 9.834774 3.502681 7.268994 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545063 0.000000 14 C 1.539896 3.930638 3.090390 0.000000 15 C 1.512680 2.934027 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831203 4.512467 17 C 3.595500 3.656068 1.400565 3.660210 4.953213 18 C 3.694943 4.487150 5.952267 4.305152 2.232443 19 C 4.455751 4.424707 2.458298 4.853794 5.853058 20 C 4.771047 4.823757 2.447797 4.713478 6.206788 21 C 4.946047 2.546788 3.675480 6.175838 5.475023 22 C 3.934209 4.642375 6.243935 4.770235 2.452317 23 C 5.093896 5.107523 2.803675 5.201037 6.559837 24 C 4.962680 5.601874 7.088237 5.365013 3.598152 25 C 5.687582 3.498768 4.298583 6.632359 6.185608 26 C 6.197921 6.732959 8.383777 6.649139 4.749560 27 C 5.245096 5.861592 7.107487 5.410708 4.137964 28 C 7.392079 7.861384 9.489655 7.728626 5.999406 29 C 6.610351 7.126479 8.378389 6.688096 5.526366 30 C 7.576723 8.040678 9.494698 7.752547 6.331650 31 C 8.953670 9.362851 10.795433 9.062202 7.744722 32 H 1.093024 2.828451 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169125 2.593013 34 H 2.786148 1.089039 2.835003 4.261519 3.162740 35 H 2.176617 4.217928 3.561195 1.090703 2.764449 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722761 38 H 3.239488 2.427670 2.752814 3.809424 3.776312 39 H 3.791044 3.890229 2.135176 3.684103 4.987625 40 H 5.161864 5.107987 3.433495 5.623611 6.488171 41 H 5.656367 5.730188 3.432540 5.424087 7.066325 42 H 5.137706 2.884435 3.975276 6.451727 5.662776 43 H 4.967902 5.528042 7.248566 5.805887 3.511758 44 H 6.536384 4.482763 5.100555 7.351483 7.021543 45 H 6.385583 6.903145 8.649356 6.958094 4.881144 46 H 4.593944 5.274834 6.268523 4.647360 3.731638 47 H 8.330751 8.757219 10.470486 8.704736 6.895199 48 H 7.070959 7.560063 8.627188 7.013277 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680805 6.871038 0.000000 19 C 1.387746 2.791073 8.042501 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832081 4.349219 6.861367 4.598539 5.043230 22 C 6.704293 7.352479 1.374921 8.056577 8.617561 23 C 2.371189 2.391557 8.696445 1.389572 1.388639 24 C 7.955901 7.851918 1.474285 9.310768 9.222852 25 C 4.978079 4.408599 7.281943 5.662859 5.153999 26 C 9.169234 9.211021 2.517348 10.538376 10.579029 27 C 8.161720 7.638557 2.491414 9.467867 9.012995 28 C 10.367358 10.208176 3.789828 11.729593 11.589789 29 C 9.484241 8.808603 3.773571 10.773957 10.173591 30 C 10.516515 10.035358 4.287111 11.844526 11.413351 31 C 11.863849 11.254831 5.718553 13.177838 12.623707 32 H 2.750840 3.875602 4.322191 3.984618 4.844360 33 H 4.150746 4.513164 3.658507 5.485825 5.770673 34 H 2.899337 4.129725 4.835010 4.175128 5.123619 35 H 4.565866 3.870088 4.130807 5.586943 5.018539 36 H 3.364183 3.039680 5.372624 4.150029 3.879142 37 H 4.544976 4.663372 4.312742 5.510039 5.607841 38 H 4.046091 2.921240 4.972922 5.106101 4.246198 39 H 3.357207 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687819 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757394 4.831628 7.138660 4.449608 5.403054 43 H 7.626241 8.394176 2.219619 8.966839 9.645516 44 H 5.868383 4.968202 7.983513 6.453455 5.624222 45 H 9.290548 9.600125 2.749768 10.661799 10.942197 46 H 7.405681 6.685366 2.681141 8.666952 8.047771 47 H 11.295345 11.235320 4.663571 12.666282 12.615761 48 H 9.823616 8.890884 4.640233 11.059335 10.223365 21 22 23 24 25 21 C 0.000000 22 C 6.943387 0.000000 23 C 5.129813 8.900039 0.000000 24 C 7.838355 2.544364 9.852562 0.000000 25 C 2.099205 7.726614 5.714575 7.954441 0.000000 26 C 8.875991 3.033854 11.155526 1.407329 9.063079 27 C 8.001305 3.787498 9.818286 1.406721 7.761691 28 C 9.906682 4.420289 12.263368 2.432160 9.877611 29 C 9.128246 4.971500 11.055315 2.432748 8.693514 30 C 10.027820 5.233394 12.225436 2.812985 9.715148 31 C 11.249121 6.641117 13.498498 4.244441 10.784185 32 H 4.989922 4.226914 4.861250 5.705583 6.084156 33 H 3.204468 3.880126 6.150095 4.678765 3.884432 34 H 2.655006 4.679448 5.113999 6.091703 4.152822 35 H 6.455659 4.891437 5.748321 4.940955 6.582762 36 H 6.208039 5.794527 4.341356 6.430631 6.653087 37 H 7.054626 4.629031 5.957213 5.383766 7.647085 38 H 3.702217 5.725644 5.152438 5.656187 3.169583 39 H 4.720128 7.344018 3.376327 7.484931 4.333934 40 H 5.113184 8.550849 2.165306 10.020332 6.412794 41 H 5.821036 9.491564 2.147126 9.899205 5.615812 42 H 1.080712 7.014869 5.213962 8.232214 3.158063 43 H 7.691071 1.079840 9.873246 2.951857 8.542332 44 H 3.144079 8.542274 6.316878 8.513560 1.081195 45 H 9.028866 2.735595 11.396894 2.167921 9.443065 46 H 7.408209 4.055289 8.919075 2.150478 7.064528 47 H 10.753198 5.077762 13.250780 3.414148 10.783687 48 H 9.452365 5.912824 11.209035 3.415005 8.791305 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831092 6.161179 8.101645 7.543432 8.420628 33 H 5.753389 4.996639 6.856550 6.232967 7.070498 34 H 7.117482 6.553273 8.336172 7.858564 8.671289 35 H 6.285726 4.731330 7.230796 5.922876 7.081815 36 H 7.731091 6.403117 8.795952 7.649492 8.767252 37 H 6.553355 5.577596 7.656646 6.836426 7.786918 38 H 6.978586 5.313196 7.832466 6.386263 7.580579 39 H 8.873558 7.092483 9.763123 8.170050 9.456364 40 H 11.188963 10.286259 12.429135 11.619891 12.634269 41 H 11.280953 9.559417 12.219588 10.643033 11.935783 42 H 9.202457 8.555619 10.313755 9.739120 10.565318 43 H 2.923092 4.331292 4.262425 5.333449 5.311661 44 H 9.619049 8.171086 10.320227 8.979570 10.031926 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388674 3.254062 0.000000 34 H 10.032359 2.624856 1.777951 0.000000 35 H 8.326789 3.063759 4.292654 4.775904 0.000000 36 H 10.050970 2.499848 4.737041 4.549337 1.775347 37 H 9.100876 2.477794 4.869345 4.902252 1.773624 38 H 8.747118 4.050809 2.622790 3.475663 3.514580 39 H 10.606970 4.337892 4.556501 4.591384 3.577392 40 H 13.994421 4.506911 6.160133 4.655472 6.452718 41 H 13.083768 5.824423 6.625308 6.122564 5.582434 42 H 11.833069 4.954414 3.585638 2.555269 6.887907 43 H 6.648869 5.159642 4.729066 5.470221 5.943573 44 H 11.002426 7.017002 4.781249 5.205417 7.182526 45 H 4.589098 6.864598 5.939038 7.127617 6.753783 46 H 4.603560 5.596210 4.531604 6.060854 3.866308 47 H 2.682171 8.978480 7.733201 9.167219 8.252421 48 H 2.681942 8.070514 6.732316 8.385587 6.132759 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017943 4.842663 0.000000 39 H 3.204975 4.743473 2.432439 0.000000 40 H 4.946767 6.149017 6.084079 4.957010 0.000000 41 H 4.553090 6.318528 4.793016 2.499071 4.304686 42 H 6.468371 7.230144 4.530893 5.380100 4.748421 43 H 6.824780 5.582166 6.726590 8.406966 9.393178 44 H 7.344262 8.397223 3.696190 4.729221 7.238655 45 H 8.043380 6.772362 7.496488 9.374175 11.223473 46 H 5.569979 4.956331 4.421185 6.082899 9.538016 47 H 9.782913 8.574568 8.855653 10.817110 13.327642 48 H 7.892346 7.242906 6.477857 8.146309 11.963406 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538375 7.691190 0.000000 44 H 5.900958 4.174075 9.359453 0.000000 45 H 11.715400 9.233307 2.257579 10.081116 0.000000 46 H 8.547008 8.025069 4.805807 7.450633 4.302910 47 H 13.267599 11.113133 4.708485 11.232187 2.452896 48 H 10.589165 10.151737 6.355258 8.959534 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620738 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2283184078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2057 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3546 231. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000694 -0.000003315 -0.000002337 2 9 0.000000432 -0.000002851 -0.000000837 3 9 -0.000000169 0.000000811 -0.000000227 4 8 -0.000000290 0.000001534 0.000000623 5 7 -0.000000374 -0.000001320 0.000003508 6 7 0.000000098 -0.000000172 -0.000001426 7 7 -0.000000369 0.000000155 0.000003917 8 7 -0.000000342 -0.000001705 0.000005831 9 7 -0.000000419 0.000003484 0.000000001 10 6 -0.000000019 -0.000000150 0.000000102 11 6 0.000000164 -0.000000357 -0.000001813 12 6 0.000000088 -0.000001634 0.000001438 13 6 -0.000000146 0.000000186 0.000000032 14 6 0.000000224 0.000001054 -0.000003135 15 6 0.000000451 -0.000001113 -0.000001963 16 6 0.000000297 -0.000001216 -0.000000472 17 6 -0.000000212 0.000001815 0.000000460 18 6 0.000000335 -0.000000996 -0.000001604 19 6 0.000000212 -0.000001055 -0.000000468 20 6 -0.000000257 0.000002089 0.000000257 21 6 -0.000000154 -0.000002210 0.000004158 22 6 0.000000563 -0.000002856 -0.000002103 23 6 -0.000000037 0.000000617 -0.000000080 24 6 0.000000169 -0.000000109 -0.000001282 25 6 -0.000000815 0.000000306 0.000005711 26 6 0.000000290 -0.000000933 -0.000001501 27 6 -0.000000144 0.000001716 -0.000000797 28 6 0.000000107 -0.000000046 -0.000001142 29 6 -0.000000251 0.000002601 -0.000000410 30 6 -0.000000112 0.000001792 -0.000000653 31 6 -0.000000371 0.000002657 -0.000000258 32 1 0.000000448 -0.000001602 -0.000002322 33 1 0.000000035 -0.000001596 0.000001575 34 1 0.000000233 -0.000002875 0.000000974 35 1 0.000000025 0.000002244 -0.000002696 36 1 0.000000186 0.000001513 -0.000003173 37 1 0.000000410 0.000000738 -0.000004478 38 1 -0.000000390 0.000001620 0.000001945 39 1 -0.000000449 0.000002922 0.000000704 40 1 0.000000372 -0.000002179 -0.000000841 41 1 -0.000000506 0.000003355 0.000000566 42 1 0.000000071 -0.000003574 0.000003708 43 1 0.000000734 -0.000003788 -0.000002295 44 1 -0.000000855 0.000001051 0.000006631 45 1 0.000000531 -0.000002280 -0.000001934 46 1 -0.000000219 0.000002353 -0.000000573 47 1 0.000000235 -0.000000679 -0.000001323 48 1 -0.000000506 0.000003999 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000001814 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 0.000000038 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -8.19D-12 DEPred=-1.01D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00243 0.00325 0.00359 0.00530 Eigenvalues --- 0.00709 0.00964 0.01385 0.01431 0.01477 Eigenvalues --- 0.01745 0.01758 0.01959 0.02003 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02132 Eigenvalues --- 0.02145 0.02152 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02413 Eigenvalues --- 0.02447 0.02675 0.02938 0.03758 0.04591 Eigenvalues --- 0.04810 0.04925 0.05355 0.05506 0.05609 Eigenvalues --- 0.05626 0.05818 0.05913 0.06566 0.07180 Eigenvalues --- 0.07919 0.08284 0.08395 0.09410 0.12590 Eigenvalues --- 0.13754 0.14952 0.15528 0.15983 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16029 Eigenvalues --- 0.16052 0.16094 0.16114 0.16416 0.17084 Eigenvalues --- 0.17785 0.18928 0.19540 0.20173 0.21977 Eigenvalues --- 0.22426 0.22757 0.23081 0.23994 0.24002 Eigenvalues --- 0.24149 0.24369 0.24879 0.24975 0.25060 Eigenvalues --- 0.25101 0.25611 0.25788 0.26222 0.26450 Eigenvalues --- 0.27853 0.28333 0.28915 0.29292 0.30687 Eigenvalues --- 0.31041 0.31859 0.32810 0.34395 0.34460 Eigenvalues --- 0.34547 0.34659 0.34733 0.34853 0.35144 Eigenvalues --- 0.35336 0.35434 0.35464 0.35540 0.35627 Eigenvalues --- 0.35671 0.35688 0.35771 0.35987 0.36157 Eigenvalues --- 0.36205 0.40762 0.41212 0.41473 0.41535 Eigenvalues --- 0.42097 0.42682 0.44096 0.44213 0.45242 Eigenvalues --- 0.45683 0.46278 0.46450 0.46931 0.47121 Eigenvalues --- 0.47232 0.48202 0.48695 0.49689 0.50819 Eigenvalues --- 0.51288 0.53059 0.53721 0.55335 0.59771 Eigenvalues --- 0.61906 0.63672 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.64657567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48457 0.51543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 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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=-3.831495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779759 2.571921 2 9 0 -3.577710 -1.139349 1.743057 3 9 0 -7.049502 -1.127887 -1.420554 4 8 0 -0.882474 0.274237 -1.279856 5 7 0 -2.122187 2.064596 0.712228 6 7 0 1.551515 -1.020713 0.240352 7 7 0 -1.799290 2.770910 -0.407668 8 7 0 -3.447507 3.818526 0.734479 9 7 0 8.667929 0.997643 -1.656665 10 6 0 -1.573665 -0.217532 -0.146149 11 6 0 -0.893201 -1.575579 0.259533 12 6 0 -1.443128 0.809674 1.014580 13 6 0 -3.058501 -0.466910 -0.481497 14 6 0 -0.817710 -2.546657 -0.933190 15 6 0 0.479840 -1.401618 0.870023 16 6 0 -3.987538 -0.910928 0.464919 17 6 0 -3.547700 -0.259359 -1.777332 18 6 0 2.666002 -0.992344 1.062355 19 6 0 -5.327032 -1.140636 0.184152 20 6 0 -4.884644 -0.475769 -2.111477 21 6 0 -3.105076 2.705785 1.373498 22 6 0 2.426251 -1.373287 2.361512 23 6 0 -5.752020 -0.913004 -1.119105 24 6 0 3.961059 -0.571657 0.497232 25 6 0 -2.625330 3.807698 -0.347635 26 6 0 5.140649 -0.577383 1.264766 27 6 0 4.032735 -0.150662 -0.843100 28 6 0 6.350616 -0.175430 0.717293 29 6 0 5.237966 0.253261 -1.402053 30 6 0 6.408454 0.244228 -0.624142 31 6 0 7.654359 0.659547 -1.193614 32 1 0 -1.532756 -2.017325 1.027992 33 1 0 -0.384672 1.023920 1.175142 34 1 0 -1.874308 0.421584 1.936251 35 1 0 -0.168717 -2.145053 -1.712391 36 1 0 -1.810748 -2.717962 -1.355507 37 1 0 -0.414593 -3.508341 -0.604811 38 1 0 -1.072679 1.231602 -1.347267 39 1 0 -2.850945 0.073980 -2.536572 40 1 0 -6.007274 -1.483021 0.954171 41 1 0 -5.250573 -0.311594 -3.118357 42 1 0 -3.526890 2.336749 2.297523 43 1 0 3.115759 -1.435876 3.190196 44 1 0 -2.626812 4.576615 -1.107731 45 1 0 5.120072 -0.901100 2.299463 46 1 0 3.128091 -0.143946 -1.438687 47 1 0 7.252000 -0.185413 1.319987 48 1 0 5.279247 0.576355 -2.436488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665483 4.289583 6.325977 0.000000 5 N 5.154508 3.666936 6.246530 2.951385 0.000000 6 N 2.575301 5.346134 8.760570 3.148369 4.820569 7 N 6.013169 4.804011 6.617498 2.799043 1.362831 8 N 7.242634 5.061096 6.487336 4.816526 2.198463 9 N 9.384204 12.887223 15.862258 9.585170 11.098497 10 C 3.910784 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098021 6.397122 2.406585 3.868620 12 C 3.742048 2.980907 6.412133 2.421872 1.458550 13 C 5.065593 2.381259 4.152928 2.433468 2.951303 14 C 3.921286 4.093948 6.409809 2.842853 5.066825 15 C 1.766445 4.158688 7.874811 3.047354 4.337059 16 C 5.270073 1.361533 3.602457 3.753702 3.520574 17 C 6.310340 3.628832 3.625500 2.763266 3.691987 18 C 2.552554 6.282428 10.028670 4.436424 5.691592 19 C 6.573693 2.343142 2.354176 4.888689 4.563267 20 C 7.452814 4.123814 2.364158 4.155896 4.696588 21 C 6.043831 3.891659 6.169462 4.229973 1.347023 22 C 1.723889 6.040262 10.205593 5.188599 5.935273 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662075 11.190163 5.228134 6.633395 25 C 7.157697 5.454474 6.714495 4.048695 2.101158 26 C 4.723068 8.749535 12.494550 6.593813 7.748170 27 C 4.999943 8.098431 11.140215 4.952835 6.723799 28 C 6.100916 10.027611 13.602967 7.517206 8.763910 29 C 6.319804 9.462940 12.364861 6.121696 7.869115 30 C 6.794744 10.355741 13.551145 7.320415 8.824480 31 C 8.222122 11.748168 14.813843 8.545959 10.059187 32 H 2.777826 2.337519 6.100898 3.316668 4.136329 33 H 3.336405 3.898429 7.469127 2.614736 2.077559 34 H 3.494552 2.318494 6.360159 3.368797 2.063775 35 H 4.399905 4.957096 6.961681 2.559200 5.236026 36 H 4.789097 3.900677 5.475136 3.133795 5.219712 37 H 3.803847 4.596729 7.096056 3.870723 5.975625 38 H 5.272815 4.631057 6.426116 0.978401 2.457003 39 H 6.527065 4.507281 4.507533 2.343996 3.879220 40 H 6.968392 2.577447 2.617571 5.860240 5.266690 41 H 8.409083 5.207398 2.604806 4.775309 5.486935 42 H 5.952703 3.520407 6.183574 4.903522 2.135514 43 H 2.455644 6.854536 11.166306 6.236322 6.769764 44 H 8.089656 6.457820 7.224914 4.645729 3.142791 45 H 4.451921 8.718817 12.727470 7.086854 7.985298 46 H 4.934439 7.488798 10.225061 4.035435 6.088474 47 H 6.797087 10.879872 14.592182 8.552200 9.659570 48 H 7.142882 9.942732 12.487378 6.276613 8.179883 6 7 8 9 10 6 N 0.000000 7 N 5.101395 0.000000 8 N 6.975143 2.262437 0.000000 9 N 7.636477 10.689581 12.667231 0.000000 10 C 3.249805 3.008336 4.536138 10.423462 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594111 2.448692 3.626180 10.459654 1.555469 13 C 4.698937 3.474844 4.471564 11.875819 1.542525 14 C 3.052693 5.432881 7.086078 10.151986 2.572105 15 C 1.300024 4.923101 6.533937 8.898618 2.579060 16 C 5.544690 4.371015 4.767811 12.973226 2.584760 17 C 5.536488 3.757054 4.790447 12.280724 2.561117 18 C 1.385126 6.021784 7.786332 6.883040 4.476113 19 C 6.879821 5.300510 5.331862 14.276546 3.879301 20 C 6.874024 4.792004 5.348438 13.640015 3.858987 21 C 6.070803 2.209495 1.328079 12.276126 3.633225 22 C 2.321378 6.534365 8.006447 7.792663 4.860398 23 C 7.429761 5.449903 5.579778 14.555909 4.346145 24 C 2.464456 6.721103 8.614920 5.408936 5.583235 25 C 6.411342 1.326979 1.359067 11.711006 4.165222 26 C 3.758703 7.884850 9.662383 4.843260 6.870385 27 C 2.843820 6.537408 8.613782 4.844121 5.649950 28 C 4.896258 8.738846 10.580888 3.518766 7.971294 29 C 4.232071 7.539916 9.628776 3.519030 6.942425 30 C 5.092865 8.590579 10.571728 2.595952 8.009739 31 C 6.490319 9.718387 11.702484 1.164495 9.328606 32 H 3.335617 5.005933 6.148949 10.970478 2.149311 33 H 2.967015 2.749255 4.169528 9.485220 2.168113 34 H 4.085653 3.319475 3.931720 11.152563 2.198919 35 H 2.834879 5.341139 7.232006 9.379016 2.853477 36 H 4.090505 5.570121 7.054977 11.122009 2.787635 37 H 3.281489 6.433137 8.042092 10.193257 3.518983 38 H 3.805240 1.944295 4.082359 9.748328 1.947732 39 H 5.318958 3.593278 5.007723 11.589299 2.725903 40 H 7.606481 6.136584 5.891270 15.110649 4.740153 41 H 7.619198 5.362930 5.929020 14.056150 4.728903 42 H 6.426095 3.239005 2.155242 12.889624 4.038684 43 H 3.364639 7.402660 8.758752 7.761486 5.882708 44 H 7.113777 2.106051 2.154526 11.860925 5.001760 45 H 4.121753 8.287930 9.905930 5.643001 7.159218 46 H 2.464444 5.817085 7.978868 5.660436 4.876739 47 H 5.861644 9.677319 11.439135 3.502133 8.946673 48 H 4.859226 7.683610 9.834782 3.502681 7.268997 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930637 3.090391 0.000000 15 C 1.512680 2.934027 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831204 4.512466 17 C 3.595500 3.656068 1.400565 3.660211 4.953213 18 C 3.694944 4.487148 5.952267 4.305152 2.232443 19 C 4.455751 4.424706 2.458298 4.853795 5.853058 20 C 4.771047 4.823757 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175840 5.475022 22 C 3.934209 4.642374 6.243935 4.770235 2.452317 23 C 5.093896 5.107522 2.803675 5.201039 6.559837 24 C 4.962681 5.601871 7.088237 5.365014 3.598152 25 C 5.687583 3.498768 4.298584 6.632359 6.185608 26 C 6.197921 6.732952 8.383776 6.649143 4.749561 27 C 5.245096 5.861595 7.107489 5.410706 4.137964 28 C 7.392079 7.861377 9.489654 7.728629 5.999406 29 C 6.610350 7.126481 8.378391 6.688094 5.526366 30 C 7.576723 8.040676 9.494698 7.752548 6.331650 31 C 8.953670 9.362848 10.795433 9.062203 7.744722 32 H 1.093024 2.828451 2.647686 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169125 2.593013 34 H 2.786147 1.089039 2.835003 4.261519 3.162740 35 H 2.176617 4.217927 3.561196 1.090703 2.764449 36 H 2.180662 4.265756 2.718091 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722761 38 H 3.239488 2.427670 2.752814 3.809423 3.776313 39 H 3.791044 3.890229 2.135176 3.684103 4.987626 40 H 5.161863 5.107986 3.433495 5.623613 6.488170 41 H 5.656368 5.730188 3.432541 5.424089 7.066326 42 H 5.137707 2.884435 3.975279 6.451729 5.662776 43 H 4.967903 5.528042 7.248566 5.805887 3.511758 44 H 6.536384 4.482763 5.100556 7.351484 7.021543 45 H 6.385584 6.903134 8.649353 6.958101 4.881145 46 H 4.593943 5.274842 6.268528 4.647354 3.731637 47 H 8.330752 8.757210 10.470483 8.704741 6.895200 48 H 7.070958 7.560068 8.627191 7.013273 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680805 6.871039 0.000000 19 C 1.387746 2.791073 8.042501 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349221 6.861363 4.598542 5.043233 22 C 6.704292 7.352480 1.374921 8.056576 8.617561 23 C 2.371189 2.391557 8.696445 1.389572 1.388639 24 C 7.955900 7.851919 1.474285 9.310767 9.222853 25 C 4.978080 4.408600 7.281941 5.662861 5.154001 26 C 9.169231 9.211021 2.517348 10.538374 10.579028 27 C 8.161722 7.638560 2.491415 9.467868 9.012998 28 C 10.367356 10.208176 3.789828 11.729591 11.589789 29 C 9.484242 8.808606 3.773571 10.773958 10.173594 30 C 10.516515 10.035359 4.287111 11.844526 11.413352 31 C 11.863848 11.254832 5.718553 13.177838 12.623708 32 H 2.750840 3.875601 4.322191 3.984618 4.844359 33 H 4.150746 4.513164 3.658505 5.485825 5.770673 34 H 2.899336 4.129724 4.835008 4.175127 5.123618 35 H 4.565867 3.870089 4.130808 5.586944 5.018541 36 H 3.364185 3.039682 5.372625 4.150031 3.879144 37 H 4.544977 4.663373 4.312742 5.510040 5.607842 38 H 4.046091 2.921241 4.972921 5.106101 4.246199 39 H 3.357206 1.083064 6.672783 3.874098 2.149153 40 H 2.155456 3.874011 8.687818 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757398 4.831631 7.138656 4.449613 5.403058 43 H 7.626240 8.394177 2.219619 8.966838 9.645516 44 H 5.868384 4.968204 7.983511 6.453457 5.624224 45 H 9.290544 9.600123 2.749768 10.661796 10.942196 46 H 7.405684 6.685371 2.681141 8.666955 8.047775 47 H 11.295341 11.235318 4.663571 12.666279 12.615760 48 H 9.823618 8.890888 4.640233 11.059338 10.223369 21 22 23 24 25 21 C 0.000000 22 C 6.943384 0.000000 23 C 5.129817 8.900039 0.000000 24 C 7.838350 2.544364 9.852562 0.000000 25 C 2.099205 7.726613 5.714576 7.954437 0.000000 26 C 8.875978 3.033854 11.155525 1.407329 9.063068 27 C 8.001309 3.787498 9.818289 1.406721 7.761696 28 C 9.906670 4.420289 12.263367 2.432160 9.877600 29 C 9.128248 4.971501 11.055317 2.432748 8.693518 30 C 10.027815 5.233394 12.225437 2.812985 9.715144 31 C 11.249115 6.641118 13.498499 4.244442 10.784180 32 H 4.989923 4.226914 4.861249 5.705583 6.084157 33 H 3.204467 3.880125 6.150095 4.678762 3.884432 34 H 2.655005 4.679447 5.113998 6.091701 4.152822 35 H 6.455660 4.891438 5.748323 4.940957 6.582762 36 H 6.208042 5.794527 4.341358 6.430632 6.653089 37 H 7.054627 4.629031 5.957215 5.383767 7.647086 38 H 3.702217 5.725644 5.152439 5.656186 3.169584 39 H 4.720130 7.344019 3.376327 7.484933 4.333936 40 H 5.113188 8.550848 2.165306 10.020332 6.412796 41 H 5.821038 9.491564 2.147126 9.899206 5.615814 42 H 1.080712 7.014866 5.213966 8.232208 3.158063 43 H 7.691069 1.079840 9.873246 2.951858 8.542331 44 H 3.144079 8.542273 6.316880 8.513557 1.081195 45 H 9.028848 2.735595 11.396892 2.167921 9.443048 46 H 7.408220 4.055290 8.919079 2.150478 7.064541 47 H 10.753182 5.077763 13.250778 3.414148 10.783671 48 H 9.452371 5.912824 11.209038 3.415005 8.791315 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161178 8.101646 7.543432 8.420628 33 H 5.753380 4.996642 6.856542 6.232970 7.070495 34 H 7.117475 6.553276 8.336166 7.858566 8.671287 35 H 6.285731 4.731328 7.230800 5.922875 7.081816 36 H 7.731095 6.403115 8.795955 7.649490 8.767254 37 H 6.553361 5.577591 7.656651 6.836422 7.786919 38 H 6.978581 5.313200 7.832462 6.386267 7.580578 39 H 8.873558 7.092487 9.763123 8.170053 9.456365 40 H 11.188960 10.286260 12.429133 11.619892 12.634269 41 H 11.280953 9.559420 12.219588 10.643037 11.935785 42 H 9.202444 8.555621 10.313742 9.739121 10.565312 43 H 2.923093 4.331293 4.262425 5.333450 5.311662 44 H 9.619038 8.171092 10.320216 8.979574 10.031922 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388671 3.254063 0.000000 34 H 10.032357 2.624857 1.777951 0.000000 35 H 8.326790 3.063759 4.292653 4.775904 0.000000 36 H 10.050971 2.499848 4.737041 4.549337 1.775347 37 H 9.100877 2.477794 4.869345 4.902252 1.773624 38 H 8.747117 4.050809 2.622791 3.475662 3.514579 39 H 10.606972 4.337891 4.556502 4.591383 3.577392 40 H 13.994420 4.506910 6.160132 4.655471 6.452719 41 H 13.083770 5.824422 6.625309 6.122563 5.582435 42 H 11.833062 4.954416 3.585636 2.555268 6.887909 43 H 6.648870 5.159641 4.729065 5.470220 5.943573 44 H 11.002421 7.017002 4.781249 5.205417 7.182525 45 H 4.589098 6.864599 5.939025 7.127606 6.753790 46 H 4.603560 5.596209 4.531614 6.060861 3.866301 47 H 2.682171 8.978481 7.733191 9.167210 8.252427 48 H 2.681942 8.070513 6.732322 8.385592 6.132755 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017943 4.842662 0.000000 39 H 3.204975 4.743473 2.432440 0.000000 40 H 4.946769 6.149018 6.084079 4.957010 0.000000 41 H 4.553092 6.318529 4.793017 2.499071 4.304686 42 H 6.468375 7.230146 4.530893 5.380102 4.748425 43 H 6.824780 5.582165 6.726590 8.406967 9.393176 44 H 7.344264 8.397223 3.696190 4.729222 7.238657 45 H 8.043386 6.772373 7.496481 9.374174 11.223470 46 H 5.569974 4.956321 4.421195 6.082904 9.538018 47 H 9.782918 8.574576 8.855646 10.817109 13.327639 48 H 7.892342 7.242899 6.477863 8.146313 11.963409 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538375 7.691186 0.000000 44 H 5.900959 4.174074 9.359452 0.000000 45 H 11.715399 9.233288 2.257579 10.081099 0.000000 46 H 8.547012 8.025079 4.805808 7.450647 4.302910 47 H 13.267599 11.113116 4.708485 11.232171 2.452896 48 H 10.589169 10.151743 6.355259 8.959545 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620738 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2282787885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2287 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3517 3301. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003312 -0.000002363 2 9 0.000000439 -0.000002862 -0.000000813 3 9 -0.000000115 0.000000820 -0.000000210 4 8 -0.000000287 0.000001554 0.000000633 5 7 -0.000000288 -0.000001303 0.000003367 6 7 0.000000145 -0.000000126 -0.000001495 7 7 -0.000000417 0.000000227 0.000004060 8 7 -0.000000415 -0.000001611 0.000005801 9 7 -0.000000366 0.000003489 -0.000000029 10 6 -0.000000004 -0.000000096 0.000000107 11 6 0.000000227 -0.000000452 -0.000001827 12 6 0.000000051 -0.000001601 0.000001438 13 6 -0.000000072 0.000000173 0.000000019 14 6 0.000000214 0.000001085 -0.000003134 15 6 0.000000369 -0.000001104 -0.000001840 16 6 0.000000232 -0.000001215 -0.000000456 17 6 -0.000000227 0.000001821 0.000000426 18 6 0.000000310 -0.000001040 -0.000001626 19 6 0.000000218 -0.000001055 -0.000000474 20 6 -0.000000280 0.000002076 0.000000281 21 6 -0.000000164 -0.000002274 0.000004191 22 6 0.000000574 -0.000002815 -0.000002087 23 6 -0.000000063 0.000000606 -0.000000113 24 6 0.000000165 -0.000000093 -0.000001291 25 6 -0.000000725 0.000000187 0.000005631 26 6 0.000000321 -0.000000935 -0.000001495 27 6 -0.000000115 0.000001718 -0.000000795 28 6 0.000000146 -0.000000000 -0.000001270 29 6 -0.000000166 0.000002620 -0.000000358 30 6 -0.000000070 0.000001794 -0.000000660 31 6 -0.000000569 0.000002607 -0.000000156 32 1 0.000000461 -0.000001615 -0.000002311 33 1 0.000000036 -0.000001626 0.000001561 34 1 0.000000249 -0.000002869 0.000000983 35 1 0.000000021 0.000002235 -0.000002696 36 1 0.000000174 0.000001514 -0.000003182 37 1 0.000000408 0.000000731 -0.000004474 38 1 -0.000000410 0.000001612 0.000001937 39 1 -0.000000446 0.000002935 0.000000699 40 1 0.000000368 -0.000002180 -0.000000849 41 1 -0.000000495 0.000003354 0.000000576 42 1 0.000000048 -0.000003588 0.000003765 43 1 0.000000734 -0.000003792 -0.000002301 44 1 -0.000000862 0.000001064 0.000006639 45 1 0.000000504 -0.000002310 -0.000001924 46 1 -0.000000241 0.000002358 -0.000000582 47 1 0.000000213 -0.000000702 -0.000001332 48 1 -0.000000519 0.000003996 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001814 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 0.000000025 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 21 79 DE= -6.37D-12 DEPred=-3.83D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00311 0.00330 0.00515 Eigenvalues --- 0.00704 0.00964 0.01389 0.01437 0.01479 Eigenvalues --- 0.01750 0.01775 0.01963 0.02003 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02126 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02412 Eigenvalues --- 0.02447 0.02677 0.02937 0.03764 0.04593 Eigenvalues --- 0.04831 0.04936 0.05349 0.05504 0.05598 Eigenvalues --- 0.05627 0.05814 0.05909 0.06566 0.07182 Eigenvalues --- 0.07978 0.08286 0.08398 0.09410 0.12528 Eigenvalues --- 0.13827 0.14867 0.15500 0.15985 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16030 Eigenvalues --- 0.16056 0.16092 0.16114 0.16422 0.17109 Eigenvalues --- 0.17786 0.18952 0.19512 0.20231 0.21979 Eigenvalues --- 0.22428 0.22753 0.23004 0.23947 0.24002 Eigenvalues --- 0.24168 0.24367 0.24881 0.24976 0.25051 Eigenvalues --- 0.25105 0.25606 0.25790 0.26215 0.26441 Eigenvalues --- 0.28001 0.28332 0.28913 0.29287 0.30654 Eigenvalues --- 0.31271 0.31944 0.33173 0.34369 0.34445 Eigenvalues --- 0.34548 0.34685 0.34731 0.34854 0.35146 Eigenvalues --- 0.35366 0.35434 0.35465 0.35540 0.35626 Eigenvalues --- 0.35672 0.35692 0.35804 0.35995 0.36180 Eigenvalues --- 0.36250 0.40731 0.41209 0.41478 0.41545 Eigenvalues --- 0.42102 0.42681 0.44070 0.44361 0.45253 Eigenvalues --- 0.45669 0.46277 0.46408 0.46962 0.47121 Eigenvalues --- 0.47218 0.48214 0.48691 0.49697 0.50739 Eigenvalues --- 0.51298 0.53044 0.53723 0.55328 0.59775 Eigenvalues --- 0.62225 0.63737 1.25641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.72462172D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.35203593D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 -0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 -0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 -0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09275 A78 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A81 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11227 -0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13676 0.00000 0.00000 0.00000 0.00000 3.13676 D5 -2.79930 0.00000 0.00000 -0.00000 -0.00000 -2.79930 D6 -0.72176 0.00000 0.00000 -0.00000 -0.00000 -0.72176 D7 1.40251 0.00000 0.00000 -0.00000 -0.00000 1.40251 D8 3.12280 0.00000 0.00000 -0.00000 -0.00000 3.12280 D9 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D10 -0.98752 -0.00000 0.00000 -0.00000 -0.00000 -0.98753 D11 1.10367 0.00000 0.00000 -0.00000 -0.00000 1.10367 D12 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D13 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 D14 -2.05844 -0.00000 0.00000 -0.00000 -0.00000 -2.05845 D15 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D16 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D17 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D18 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D19 0.02222 -0.00000 0.00000 0.00000 0.00000 0.02223 D20 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11143 0.00000 0.00000 -0.00000 -0.00000 -3.11143 D22 0.00555 -0.00000 0.00000 0.00000 0.00000 0.00555 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D26 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92767 0.00000 0.00000 -0.00000 -0.00000 -0.92767 D31 1.24890 -0.00000 0.00000 -0.00000 -0.00000 1.24890 D32 -2.98730 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D33 -2.99534 -0.00000 0.00000 -0.00000 -0.00000 -2.99534 D34 -0.81876 -0.00000 0.00000 -0.00000 -0.00000 -0.81876 D35 1.22822 -0.00000 0.00000 -0.00000 -0.00000 1.22821 D36 1.16661 0.00000 0.00000 -0.00000 -0.00000 1.16661 D37 -2.94000 -0.00000 0.00000 -0.00000 -0.00000 -2.94000 D38 -0.89302 -0.00000 0.00000 -0.00000 -0.00000 -0.89302 D39 1.14737 0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 -0.00000 0.00000 0.00000 0.00000 -0.93907 D41 -3.03926 -0.00000 0.00000 0.00000 0.00000 -3.03926 D42 -3.08890 0.00000 0.00000 0.00000 0.00000 -3.08890 D43 1.10785 0.00000 0.00000 0.00000 0.00000 1.10785 D44 -0.99234 0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 0.00000 0.00000 -0.97831 D46 -3.06475 -0.00000 0.00000 0.00000 0.00000 -3.06475 D47 1.11824 -0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D49 0.04331 -0.00000 0.00000 -0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 0.00000 -0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 0.00000 -0.00000 -0.00000 -2.01389 D52 -0.99260 0.00000 0.00000 -0.00000 -0.00000 -0.99260 D53 2.15335 0.00000 0.00000 -0.00000 -0.00000 2.15335 D54 1.12847 0.00000 0.00000 -0.00000 -0.00000 1.12847 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08208 -0.00000 0.00000 -0.00000 -0.00000 -1.08209 D58 3.09580 -0.00000 0.00000 -0.00000 -0.00000 3.09580 D59 1.00949 -0.00000 0.00000 -0.00000 -0.00000 1.00949 D60 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96115 -0.00000 0.00000 -0.00001 -0.00001 1.96114 D64 -1.22129 -0.00000 0.00000 -0.00001 -0.00001 -1.22129 D65 -2.13085 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0.00000 -0.00000 -0.00000 -3.13922 D102 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D103 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D104 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D105 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D108 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.599543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779745 2.571922 2 9 0 -3.577712 -1.139359 1.743051 3 9 0 -7.049497 -1.127892 -1.420566 4 8 0 -0.882474 0.274249 -1.279849 5 7 0 -2.122196 2.064597 0.712240 6 7 0 1.551517 -1.020709 0.240350 7 7 0 -1.799298 2.770917 -0.407651 8 7 0 -3.447526 3.818519 0.734493 9 7 0 8.667938 0.997613 -1.656676 10 6 0 -1.573666 -0.217527 -0.146145 11 6 0 -0.893198 -1.575573 0.259532 12 6 0 -1.443134 0.809675 1.014588 13 6 0 -3.058500 -0.466907 -0.481498 14 6 0 -0.817706 -2.546648 -0.933193 15 6 0 0.479842 -1.401611 0.870022 16 6 0 -3.987538 -0.910933 0.464914 17 6 0 -3.547697 -0.259352 -1.777333 18 6 0 2.666004 -0.992338 1.062354 19 6 0 -5.327030 -1.140644 0.184143 20 6 0 -4.884640 -0.475764 -2.111482 21 6 0 -3.105092 2.705777 1.373508 22 6 0 2.426252 -1.373275 2.361513 23 6 0 -5.752017 -0.913007 -1.119114 24 6 0 3.961063 -0.571656 0.497229 25 6 0 -2.625344 3.807700 -0.347617 26 6 0 5.140648 -0.577359 1.264771 27 6 0 4.032745 -0.150690 -0.843111 28 6 0 6.350616 -0.175414 0.717296 29 6 0 5.237977 0.253225 -1.402066 30 6 0 6.408460 0.244213 -0.624148 31 6 0 7.654367 0.659524 -1.193622 32 1 0 -1.532753 -2.017323 1.027990 33 1 0 -0.384680 1.023924 1.175153 34 1 0 -1.874315 0.421580 1.936257 35 1 0 -0.168714 -2.145040 -1.712394 36 1 0 -1.810744 -2.717954 -1.355511 37 1 0 -0.414586 -3.508332 -0.604818 38 1 0 -1.072682 1.231614 -1.347257 39 1 0 -2.850942 0.073994 -2.536570 40 1 0 -6.007273 -1.483036 0.954159 41 1 0 -5.250568 -0.311584 -3.118361 42 1 0 -3.526908 2.336734 2.297530 43 1 0 3.115759 -1.435863 3.190197 44 1 0 -2.626826 4.576621 -1.107710 45 1 0 5.120066 -0.901051 2.299476 46 1 0 3.128104 -0.143992 -1.438704 47 1 0 7.251997 -0.185379 1.319996 48 1 0 5.279262 0.576295 -2.436508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665478 4.289583 6.325977 0.000000 5 N 5.154500 3.666937 6.246530 2.951385 0.000000 6 N 2.575301 5.346137 8.760570 3.148370 4.820577 7 N 6.013160 4.804012 6.617500 2.799044 1.362831 8 N 7.242626 5.061095 6.487331 4.816525 2.198463 9 N 9.384204 12.887231 15.862260 9.585177 11.098523 10 C 3.910780 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397121 2.406585 3.868620 12 C 3.742040 2.980908 6.412133 2.421872 1.458550 13 C 5.065592 2.381258 4.152928 2.433468 2.951302 14 C 3.921290 4.093944 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337061 16 C 5.270072 1.361533 3.602457 3.753702 3.520575 17 C 6.310339 3.628832 3.625500 2.763266 3.691986 18 C 2.552554 6.282432 10.028670 4.436423 5.691598 19 C 6.573694 2.343142 2.354176 4.888689 4.563268 20 C 7.452813 4.123814 2.364158 4.155896 4.696587 21 C 6.043823 3.891658 6.169458 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188595 5.935271 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662081 11.190164 5.228136 6.633407 25 C 7.157688 5.454475 6.714494 4.048694 2.101158 26 C 4.723068 8.749537 12.494549 6.593809 7.748169 27 C 4.999943 8.098441 11.140218 4.952846 6.723831 28 C 6.100916 10.027615 13.602967 7.517205 8.763916 29 C 6.319804 9.462950 12.364864 6.121707 7.869149 30 C 6.794744 10.355749 13.551146 7.320421 8.824501 31 C 8.222122 11.748176 14.813844 8.545965 10.059211 32 H 2.777827 2.337518 6.100900 3.316668 4.136328 33 H 3.336395 3.898430 7.469127 2.614735 2.077559 34 H 3.494546 2.318495 6.360160 3.368797 2.063774 35 H 4.399909 4.957092 6.961675 2.559201 5.236027 36 H 4.789100 3.900670 5.475132 3.133798 5.219711 37 H 3.803854 4.596726 7.096054 3.870724 5.975625 38 H 5.272808 4.631057 6.426116 0.978401 2.457004 39 H 6.527063 4.507281 4.507533 2.343997 3.879218 40 H 6.968393 2.577447 2.617571 5.860239 5.266691 41 H 8.409083 5.207398 2.604806 4.775309 5.486934 42 H 5.952697 3.520405 6.183568 4.903520 2.135513 43 H 2.455644 6.854539 11.166307 6.236317 6.769761 44 H 8.089646 6.457821 7.224913 4.645729 3.142791 45 H 4.451921 8.718815 12.727468 7.086845 7.985283 46 H 4.934439 7.488811 10.225065 4.035455 6.088520 47 H 6.797086 10.879874 14.592181 8.552196 9.659568 48 H 7.142883 9.942745 12.487382 6.276630 8.179929 6 7 8 9 10 6 N 0.000000 7 N 5.101402 0.000000 8 N 6.975152 2.262437 0.000000 9 N 7.636477 10.689607 12.667268 0.000000 10 C 3.249808 3.008337 4.536137 10.423470 0.000000 11 C 2.506966 4.489781 5.987187 10.085062 1.572228 12 C 3.594119 2.448692 3.626180 10.459673 1.555469 13 C 4.698938 3.474845 4.471561 11.875825 1.542525 14 C 3.052690 5.432883 7.086076 10.151978 2.572105 15 C 1.300024 4.923101 6.533938 8.898618 2.579060 16 C 5.544692 4.371016 4.767809 12.973232 2.584760 17 C 5.536488 3.757054 4.790442 12.280727 2.561117 18 C 1.385126 6.021788 7.786340 6.883040 4.476115 19 C 6.879823 5.300512 5.331859 14.276550 3.879301 20 C 6.874024 4.792005 5.348433 13.640017 3.858987 21 C 6.070812 2.209495 1.328079 12.276158 3.633224 22 C 2.321378 6.534361 8.006446 7.792663 4.860396 23 C 7.429762 5.449905 5.579774 14.555911 4.346145 24 C 2.464456 6.721113 8.614936 5.408936 5.583239 25 C 6.411350 1.326979 1.359067 11.711039 4.165221 26 C 3.758704 7.884846 9.662384 4.843259 6.870384 27 C 2.843820 6.537441 8.613821 4.844121 5.649962 28 C 4.896259 8.738849 10.580897 3.518766 7.971296 29 C 4.232071 7.539952 9.628820 3.519030 6.942437 30 C 5.092865 8.590599 10.571756 2.595952 8.009746 31 C 6.490319 9.718411 11.702517 1.164495 9.328613 32 H 3.335617 5.005932 6.148947 10.970477 2.149311 33 H 2.967026 2.749254 4.169529 9.485243 2.168114 34 H 4.085661 3.319475 3.931720 11.152582 2.198919 35 H 2.834877 5.341142 7.232005 9.379008 2.853477 36 H 4.090503 5.570124 7.054974 11.122001 2.787635 37 H 3.281484 6.433138 8.042090 10.193242 3.518983 38 H 3.805243 1.944296 4.082358 9.748342 1.947732 39 H 5.318958 3.593278 5.007717 11.589301 2.725903 40 H 7.606483 6.136586 5.891268 15.110655 4.740153 41 H 7.619197 5.362931 5.929014 14.056149 4.728903 42 H 6.426105 3.239005 2.155242 12.889657 4.038682 43 H 3.364639 7.402655 8.758751 7.761486 5.882706 44 H 7.113784 2.106051 2.154526 11.860959 5.001760 45 H 4.121754 8.287912 9.905915 5.643001 7.159212 46 H 2.464444 5.817135 7.978922 5.660436 4.876757 47 H 5.861645 9.677314 11.439135 3.502132 8.946672 48 H 4.859226 7.683661 9.834841 3.502680 7.269013 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595500 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853791 5.853059 20 C 4.771047 4.823756 2.447797 4.713478 6.206788 21 C 4.946047 2.546788 3.675479 6.175838 5.475024 22 C 3.934209 4.642373 6.243934 4.770237 2.452317 23 C 5.093896 5.107523 2.803675 5.201035 6.559837 24 C 4.962681 5.601882 7.088239 5.365010 3.598152 25 C 5.687582 3.498768 4.298583 6.632359 6.185608 26 C 6.197922 6.732952 8.383775 6.649145 4.749561 27 C 5.245096 5.861621 7.107497 5.410693 4.137964 28 C 7.392080 7.861382 9.489654 7.728629 5.999406 29 C 6.610350 7.126508 8.378399 6.688081 5.526366 30 C 7.576723 8.040693 9.494702 7.752541 6.331650 31 C 8.953669 9.362867 10.795438 9.062196 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593014 34 H 2.786148 1.089039 2.835003 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752814 3.809425 3.776311 39 H 3.791045 3.890228 2.135176 3.684105 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488171 41 H 5.656368 5.730187 3.432540 5.424088 7.066325 42 H 5.137705 2.884434 3.975274 6.451726 5.662777 43 H 4.967902 5.528040 7.248565 5.805888 3.511758 44 H 6.536384 4.482763 5.100555 7.351485 7.021543 45 H 6.385585 6.903124 8.649349 6.958109 4.881145 46 H 4.593942 5.274879 6.268540 4.647334 3.731637 47 H 8.330752 8.757210 10.470482 8.704744 6.895200 48 H 7.070958 7.560103 8.627202 7.013256 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832082 4.349217 6.861371 4.598539 5.043228 22 C 6.704293 7.352478 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955904 7.851919 1.474285 9.310770 9.222853 25 C 4.978080 4.408598 7.281946 5.662861 5.153999 26 C 9.169232 9.211019 2.517348 10.538374 10.579026 27 C 8.161730 7.638565 2.491415 9.467874 9.013001 28 C 10.367358 10.208174 3.789828 11.729593 11.589787 29 C 9.484250 8.808611 3.773571 10.773965 10.173597 30 C 10.516520 10.035361 4.287111 11.844530 11.413353 31 C 11.863854 11.254834 5.718552 13.177842 12.623709 32 H 2.750840 3.875603 4.322191 3.984618 4.844361 33 H 4.150746 4.513164 3.658511 5.485826 5.770673 34 H 2.899336 4.129724 4.835015 4.175127 5.123618 35 H 4.565863 3.870086 4.130808 5.586939 5.018537 36 H 3.364180 3.039682 5.372624 4.150026 3.879143 37 H 4.544974 4.663373 4.312739 5.510037 5.607842 38 H 4.046091 2.921240 4.972922 5.106101 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757393 4.831625 7.138665 4.449607 5.403051 43 H 7.626241 8.394175 2.219619 8.966839 9.645516 44 H 5.868384 4.968202 7.983516 6.453457 5.624222 45 H 9.290542 9.600118 2.749768 10.661794 10.942192 46 H 7.405695 6.685380 2.681141 8.666963 8.047781 47 H 11.295342 11.235315 4.663571 12.666279 12.615757 48 H 9.823629 8.890896 4.640233 11.059346 10.223374 21 22 23 24 25 21 C 0.000000 22 C 6.943384 0.000000 23 C 5.129812 8.900039 0.000000 24 C 7.838365 2.544364 9.852563 0.000000 25 C 2.099205 7.726610 5.714575 7.954450 0.000000 26 C 8.875980 3.033854 11.155524 1.407329 9.063066 27 C 8.001344 3.787499 9.818292 1.406721 7.761734 28 C 9.906679 4.420289 12.263367 2.432160 9.877606 29 C 9.128287 4.971501 11.055322 2.432748 8.693559 30 C 10.027841 5.233395 12.225439 2.812985 9.715169 31 C 11.249145 6.641118 13.498501 4.244441 10.784210 32 H 4.989921 4.226914 4.861251 5.705582 6.084156 33 H 3.204468 3.880122 6.150095 4.678775 3.884432 34 H 2.655005 4.679447 5.113999 6.091712 4.152822 35 H 6.455659 4.891440 5.748318 4.940954 6.582763 36 H 6.208039 5.794528 4.341354 6.430629 6.653089 37 H 7.054626 4.629033 5.957213 5.383760 7.647086 38 H 3.702217 5.725640 5.152439 5.656190 3.169584 39 H 4.720125 7.344017 3.376327 7.484932 4.333933 40 H 5.113185 8.550850 2.165306 10.020335 6.412796 41 H 5.821033 9.491563 2.147126 9.899205 5.615811 42 H 1.080712 7.014868 5.213960 8.232224 3.158063 43 H 7.691068 1.079840 9.873246 2.951858 8.542327 44 H 3.144079 8.542269 6.316879 8.513569 1.081195 45 H 9.028834 2.735595 11.396890 2.167921 9.443030 46 H 7.408269 4.055290 8.919085 2.150478 7.064595 47 H 10.753183 5.077762 13.250777 3.414148 10.783667 48 H 9.452423 5.912825 11.209044 3.415005 8.791373 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101646 7.543431 8.420628 33 H 5.753380 4.996673 6.856549 6.233001 7.070515 34 H 7.117477 6.553300 8.336172 7.858591 8.671303 35 H 6.285734 4.731315 7.230801 5.922862 7.081810 36 H 7.731097 6.403105 8.795955 7.649479 8.767248 37 H 6.553364 5.577570 7.656649 6.836401 7.786907 38 H 6.978577 5.313220 7.832462 6.386287 7.580589 39 H 8.873554 7.092491 9.763121 8.170058 9.456366 40 H 11.188962 10.286266 12.429135 11.619899 12.634273 41 H 11.280951 9.559422 12.219586 10.643038 11.935784 42 H 9.202448 8.555656 10.313753 9.739160 10.565339 43 H 2.923092 4.331294 4.262425 5.333451 5.311663 44 H 9.619034 8.171130 10.320220 8.979618 10.031948 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388692 3.254061 0.000000 34 H 10.032375 2.624855 1.777951 0.000000 35 H 8.326782 3.063759 4.292656 4.775905 0.000000 36 H 10.050964 2.499848 4.737042 4.549335 1.775347 37 H 9.100863 2.477794 4.869346 4.902252 1.773624 38 H 8.747129 4.050809 2.622790 3.475662 3.514580 39 H 10.606973 4.337894 4.556501 4.591383 3.577391 40 H 13.994425 4.506910 6.160133 4.655471 6.452714 41 H 13.083769 5.824425 6.625308 6.122563 5.582432 42 H 11.833093 4.954412 3.585638 2.555268 6.887906 43 H 6.648870 5.159641 4.729062 5.470220 5.943575 44 H 11.002452 7.017002 4.781249 5.205417 7.182526 45 H 4.589097 6.864601 5.939012 7.127598 6.753799 46 H 4.603559 5.596208 4.531658 6.060894 3.866279 47 H 2.682171 8.978481 7.733190 9.167211 8.252431 48 H 2.681942 8.070512 6.732363 8.385624 6.132736 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842663 0.000000 39 H 3.204979 4.743475 2.432439 0.000000 40 H 4.946762 6.149014 6.084079 4.957010 0.000000 41 H 4.553092 6.318529 4.793016 2.499071 4.304686 42 H 6.468369 7.230143 4.530892 5.380097 4.748421 43 H 6.824782 5.582168 6.726585 8.406964 9.393178 44 H 7.344265 8.397224 3.696190 4.729220 7.238658 45 H 8.043394 6.772386 7.496469 9.374168 11.223469 46 H 5.569957 4.956289 4.421228 6.082913 9.538026 47 H 9.782921 8.574580 8.855641 10.817105 13.327640 48 H 7.892326 7.242870 6.477894 8.146321 11.963417 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691188 0.000000 44 H 5.900957 4.174074 9.359447 0.000000 45 H 11.715395 9.233278 2.257577 10.081079 0.000000 46 H 8.547016 8.025125 4.805809 7.450702 4.302911 47 H 13.267595 11.113119 4.708484 11.232166 2.452896 48 H 10.589173 10.151793 6.355260 8.959606 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620737 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2280032219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1635 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1350 325. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000684 -0.000003339 -0.000002339 2 9 0.000000449 -0.000002866 -0.000000774 3 9 -0.000000080 0.000000828 -0.000000196 4 8 -0.000000287 0.000001553 0.000000603 5 7 -0.000000230 -0.000001318 0.000003224 6 7 0.000000164 -0.000000128 -0.000001464 7 7 -0.000000496 0.000000297 0.000004049 8 7 -0.000000430 -0.000001488 0.000005761 9 7 -0.000000477 0.000003460 0.000000026 10 6 0.000000072 -0.000000081 0.000000139 11 6 0.000000209 -0.000000436 -0.000001816 12 6 0.000000049 -0.000001586 0.000001447 13 6 -0.000000041 0.000000182 0.000000002 14 6 0.000000224 0.000001079 -0.000003154 15 6 0.000000395 -0.000001072 -0.000001878 16 6 0.000000185 -0.000001237 -0.000000401 17 6 -0.000000301 0.000001823 0.000000343 18 6 0.000000318 -0.000001033 -0.000001636 19 6 0.000000165 -0.000001049 -0.000000519 20 6 -0.000000300 0.000002058 0.000000323 21 6 -0.000000171 -0.000002313 0.000004284 22 6 0.000000581 -0.000002805 -0.000002116 23 6 -0.000000035 0.000000629 -0.000000148 24 6 0.000000152 -0.000000102 -0.000001300 25 6 -0.000000628 0.000000049 0.000005626 26 6 0.000000246 -0.000000953 -0.000001496 27 6 -0.000000166 0.000001691 -0.000000738 28 6 0.000000119 -0.000000076 -0.000001054 29 6 -0.000000376 0.000002619 -0.000000449 30 6 -0.000000183 0.000001766 -0.000000608 31 6 -0.000000110 0.000002754 -0.000000372 32 1 0.000000455 -0.000001627 -0.000002301 33 1 0.000000023 -0.000001629 0.000001562 34 1 0.000000243 -0.000002889 0.000000998 35 1 0.000000020 0.000002240 -0.000002693 36 1 0.000000169 0.000001515 -0.000003182 37 1 0.000000408 0.000000731 -0.000004468 38 1 -0.000000394 0.000001614 0.000001948 39 1 -0.000000435 0.000002926 0.000000707 40 1 0.000000371 -0.000002175 -0.000000845 41 1 -0.000000488 0.000003349 0.000000593 42 1 0.000000009 -0.000003606 0.000003837 43 1 0.000000741 -0.000003789 -0.000002312 44 1 -0.000000871 0.000001066 0.000006637 45 1 0.000000507 -0.000002317 -0.000001934 46 1 -0.000000221 0.000002364 -0.000000577 47 1 0.000000257 -0.000000698 -0.000001332 48 1 -0.000000496 0.000004020 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000021 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= 1.27D-11 DEPred=-1.60D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00323 0.00347 0.00525 Eigenvalues --- 0.00704 0.00964 0.01392 0.01440 0.01482 Eigenvalues --- 0.01748 0.01769 0.01958 0.02004 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02151 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02413 Eigenvalues --- 0.02447 0.02680 0.02939 0.03763 0.04573 Eigenvalues --- 0.04827 0.04929 0.05342 0.05504 0.05591 Eigenvalues --- 0.05626 0.05817 0.05910 0.06565 0.07185 Eigenvalues --- 0.07956 0.08283 0.08397 0.09410 0.12574 Eigenvalues --- 0.13806 0.14897 0.15500 0.15987 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16029 Eigenvalues --- 0.16054 0.16094 0.16114 0.16431 0.17125 Eigenvalues --- 0.17785 0.18953 0.19502 0.20209 0.21980 Eigenvalues --- 0.22431 0.22763 0.23021 0.23965 0.24001 Eigenvalues --- 0.24156 0.24371 0.24881 0.24972 0.25042 Eigenvalues --- 0.25100 0.25607 0.25786 0.26214 0.26451 Eigenvalues --- 0.27989 0.28334 0.28894 0.29290 0.30633 Eigenvalues --- 0.31237 0.31915 0.32988 0.34379 0.34443 Eigenvalues --- 0.34547 0.34685 0.34729 0.34851 0.35142 Eigenvalues --- 0.35367 0.35435 0.35464 0.35540 0.35627 Eigenvalues --- 0.35673 0.35689 0.35805 0.35998 0.36166 Eigenvalues --- 0.36213 0.40732 0.41242 0.41421 0.41534 Eigenvalues --- 0.42100 0.42680 0.44085 0.44337 0.45265 Eigenvalues --- 0.45685 0.46278 0.46397 0.46959 0.47123 Eigenvalues --- 0.47208 0.48228 0.48662 0.49698 0.50751 Eigenvalues --- 0.51297 0.53037 0.53711 0.55350 0.59685 Eigenvalues --- 0.62202 0.63619 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.73653786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.35027566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 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A59 2.25215 -0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08419 -0.00000 0.00000 -0.00000 -0.00000 2.08419 A62 2.13033 0.00000 0.00000 0.00000 0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 0.00000 0.00000 0.00000 2.07091 A72 2.11159 0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 -0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 -0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 -0.00000 0.00000 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0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.502772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779750 2.571928 2 9 0 -3.577711 -1.139344 1.743059 3 9 0 -7.049500 -1.127895 -1.420554 4 8 0 -0.882473 0.274234 -1.279856 5 7 0 -2.122188 2.064599 0.712221 6 7 0 1.551515 -1.020712 0.240355 7 7 0 -1.799289 2.770910 -0.407676 8 7 0 -3.447510 3.818527 0.734465 9 7 0 8.667928 0.997643 -1.656667 10 6 0 -1.573665 -0.217532 -0.146148 11 6 0 -0.893200 -1.575578 0.259539 12 6 0 -1.443130 0.809677 1.014578 13 6 0 -3.058500 -0.466912 -0.481496 14 6 0 -0.817709 -2.546659 -0.933181 15 6 0 0.479840 -1.401614 0.870028 16 6 0 -3.987538 -0.910928 0.464920 17 6 0 -3.547699 -0.259366 -1.777332 18 6 0 2.666002 -0.992341 1.062358 19 6 0 -5.327031 -1.140638 0.184153 20 6 0 -4.884642 -0.475777 -2.111477 21 6 0 -3.105079 2.705789 1.373487 22 6 0 2.426252 -1.373279 2.361517 23 6 0 -5.752019 -0.913010 -1.119105 24 6 0 3.961060 -0.571656 0.497233 25 6 0 -2.625330 3.807697 -0.347648 26 6 0 5.140657 -0.577422 1.264755 27 6 0 4.032727 -0.150622 -0.843087 28 6 0 6.350624 -0.175469 0.717281 29 6 0 5.237958 0.253301 -1.402040 30 6 0 6.408453 0.244229 -0.624141 31 6 0 7.654358 0.659547 -1.193615 32 1 0 -1.532756 -2.017322 1.027999 33 1 0 -0.384674 1.023924 1.175140 34 1 0 -1.874311 0.421590 1.936250 35 1 0 -0.168716 -2.145057 -1.712383 36 1 0 -1.810746 -2.717967 -1.355498 37 1 0 -0.414590 -3.508342 -0.604799 38 1 0 -1.072678 1.231598 -1.347270 39 1 0 -2.850944 0.073972 -2.536573 40 1 0 -6.007274 -1.483021 0.954173 41 1 0 -5.250571 -0.311605 -3.118358 42 1 0 -3.526895 2.336755 2.297512 43 1 0 3.115760 -1.435863 3.190201 44 1 0 -2.626811 4.576612 -1.107746 45 1 0 5.120087 -0.901173 2.299442 46 1 0 3.128077 -0.143877 -1.438664 47 1 0 7.252015 -0.185483 1.319965 48 1 0 5.279232 0.576425 -2.436466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466501 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665483 4.289583 6.325977 0.000000 5 N 5.154508 3.666936 6.246531 2.951384 0.000000 6 N 2.575302 5.346134 8.760569 3.148368 4.820569 7 N 6.013168 4.804012 6.617501 2.799043 1.362831 8 N 7.242635 5.061097 6.487336 4.816525 2.198463 9 N 9.384204 12.887223 15.862257 9.585169 11.098496 10 C 3.910784 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397121 2.406585 3.868619 12 C 3.742048 2.980907 6.412133 2.421872 1.458550 13 C 5.065594 2.381259 4.152928 2.433468 2.951303 14 C 3.921286 4.093948 6.409808 2.842853 5.066825 15 C 1.766445 4.158689 7.874811 3.047354 4.337060 16 C 5.270074 1.361533 3.602458 3.753702 3.520575 17 C 6.310341 3.628832 3.625500 2.763266 3.691987 18 C 2.552554 6.282430 10.028670 4.436424 5.691594 19 C 6.573694 2.343142 2.354176 4.888689 4.563268 20 C 7.452814 4.123814 2.364158 4.155896 4.696588 21 C 6.043832 3.891659 6.169461 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188599 5.935275 23 C 7.539000 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662076 11.190162 5.228134 6.633397 25 C 7.157697 5.454475 6.714497 4.048694 2.101158 26 C 4.723068 8.749542 12.494553 6.593820 7.748193 27 C 4.999942 8.098425 11.140211 4.952824 6.723776 28 C 6.100916 10.027617 13.602969 7.517212 8.763930 29 C 6.319803 9.462934 12.364856 6.121686 7.869095 30 C 6.794744 10.355742 13.551144 7.320414 8.824480 31 C 8.222122 11.748168 14.813842 8.545958 10.059187 32 H 2.777827 2.337519 6.100898 3.316668 4.136329 33 H 3.336404 3.898429 7.469127 2.614736 2.077559 34 H 3.494554 2.318493 6.360159 3.368797 2.063775 35 H 4.399905 4.957095 6.961679 2.559199 5.236025 36 H 4.789097 3.900676 5.475135 3.133796 5.219712 37 H 3.803847 4.596730 7.096056 3.870723 5.975625 38 H 5.272814 4.631057 6.426117 0.978401 2.457003 39 H 6.527065 4.507281 4.507533 2.343996 3.879219 40 H 6.968393 2.577446 2.617571 5.860240 5.266691 41 H 8.409084 5.207398 2.604806 4.775309 5.486936 42 H 5.952705 3.520407 6.183572 4.903521 2.135514 43 H 2.455644 6.854538 11.166307 6.236321 6.769764 44 H 8.089655 6.457821 7.224917 4.645728 3.142791 45 H 4.451920 8.718829 12.727475 7.086867 7.985338 46 H 4.934438 7.488786 10.225052 4.035412 6.088428 47 H 6.797087 10.879882 14.592187 8.552211 9.659601 48 H 7.142882 9.942722 12.487370 6.276597 8.179848 6 7 8 9 10 6 N 0.000000 7 N 5.101394 0.000000 8 N 6.975143 2.262436 0.000000 9 N 7.636477 10.689578 12.667230 0.000000 10 C 3.249805 3.008337 4.536138 10.423461 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594112 2.448692 3.626180 10.459654 1.555469 13 C 4.698937 3.474846 4.471563 11.875818 1.542525 14 C 3.052692 5.432881 7.086077 10.151986 2.572105 15 C 1.300024 4.923100 6.533937 8.898618 2.579059 16 C 5.544690 4.371016 4.767812 12.973226 2.584760 17 C 5.536487 3.757055 4.790446 12.280723 2.561117 18 C 1.385126 6.021784 7.786334 6.883040 4.476114 19 C 6.879821 5.300512 5.331863 14.276545 3.879301 20 C 6.874023 4.792006 5.348438 13.640014 3.858987 21 C 6.070804 2.209495 1.328079 12.276126 3.633225 22 C 2.321378 6.534365 8.006449 7.792662 4.860398 23 C 7.429761 5.449905 5.579778 14.555907 4.346145 24 C 2.464456 6.721103 8.614922 5.408936 5.583236 25 C 6.411342 1.326979 1.359067 11.711004 4.165222 26 C 3.758702 7.884872 9.662411 4.843260 6.870393 27 C 2.843821 6.537381 8.613754 4.844121 5.649941 28 C 4.896258 8.738865 10.580913 3.518766 7.971301 29 C 4.232072 7.539891 9.628751 3.519030 6.942417 30 C 5.092865 8.590577 10.571728 2.595952 8.009739 31 C 6.490319 9.718385 11.702483 1.164495 9.328605 32 H 3.335617 5.005933 6.148949 10.970478 2.149311 33 H 2.967017 2.749255 4.169528 9.485221 2.168114 34 H 4.085655 3.319476 3.931720 11.152564 2.198919 35 H 2.834879 5.341139 7.232005 9.379016 2.853477 36 H 4.090504 5.570123 7.054977 11.122008 2.787635 37 H 3.281487 6.433137 8.042092 10.193255 3.518983 38 H 3.805238 1.944294 4.082358 9.748326 1.947732 39 H 5.318957 3.593279 5.007721 11.589297 2.725903 40 H 7.606481 6.136586 5.891271 15.110649 4.740153 41 H 7.619197 5.362932 5.929019 14.056147 4.728903 42 H 6.426097 3.239005 2.155242 12.889626 4.038683 43 H 3.364639 7.402659 8.758753 7.761484 5.882708 44 H 7.113776 2.106051 2.154526 11.860921 5.001760 45 H 4.121751 8.287970 9.905980 5.643001 7.159231 46 H 2.464446 5.817032 7.978814 5.660436 4.876721 47 H 5.861643 9.677350 11.439176 3.502133 8.946683 48 H 4.859227 7.683568 9.834737 3.502680 7.268984 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930637 3.090390 0.000000 15 C 1.512680 2.934027 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831203 4.512466 17 C 3.595500 3.656068 1.400565 3.660211 4.953213 18 C 3.694943 4.487150 5.952268 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853794 5.853058 20 C 4.771047 4.823757 2.447797 4.713479 6.206788 21 C 4.946048 2.546788 3.675481 6.175839 5.475023 22 C 3.934209 4.642376 6.243936 4.770235 2.452317 23 C 5.093896 5.107523 2.803675 5.201038 6.559837 24 C 4.962680 5.601873 7.088237 5.365012 3.598152 25 C 5.687582 3.498769 4.298585 6.632359 6.185607 26 C 6.197920 6.732970 8.383781 6.649132 4.749560 27 C 5.245097 5.861578 7.107482 5.410716 4.137964 28 C 7.392078 7.861392 9.489659 7.728620 5.999405 29 C 6.610351 7.126467 8.378384 6.688102 5.526366 30 C 7.576723 8.040677 9.494697 7.752547 6.331650 31 C 8.953670 9.362849 10.795433 9.062203 7.744722 32 H 1.093024 2.828451 2.647686 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169125 2.593013 34 H 2.786147 1.089039 2.835002 4.261519 3.162741 35 H 2.176617 4.217927 3.561195 1.090703 2.764449 36 H 2.180662 4.265756 2.718091 1.092621 3.454350 37 H 2.170651 4.724993 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809424 3.776311 39 H 3.791044 3.890229 2.135176 3.684103 4.987625 40 H 5.161863 5.107986 3.433495 5.623612 6.488170 41 H 5.656367 5.730188 3.432541 5.424088 7.066325 42 H 5.137706 2.884435 3.975277 6.451728 5.662777 43 H 4.967903 5.528042 7.248566 5.805887 3.511758 44 H 6.536383 4.482763 5.100556 7.351484 7.021542 45 H 6.385581 6.903165 8.649364 6.958082 4.881143 46 H 4.593945 5.274808 6.268514 4.647376 3.731638 47 H 8.330750 8.757234 10.470491 8.704727 6.895199 48 H 7.070960 7.560043 8.627180 7.013288 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680805 6.871039 0.000000 19 C 1.387746 2.791073 8.042501 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349220 6.861366 4.598542 5.043232 22 C 6.704293 7.352480 1.374921 8.056577 8.617561 23 C 2.371188 2.391557 8.696445 1.389572 1.388639 24 C 7.955900 7.851918 1.474285 9.310768 9.222852 25 C 4.978081 4.408601 7.281942 5.662863 5.154002 26 C 9.169237 9.211025 2.517348 10.538378 10.579032 27 C 8.161715 7.638553 2.491414 9.467863 9.012992 28 C 10.367361 10.208179 3.789828 11.729595 11.589792 29 C 9.484237 8.808600 3.773571 10.773953 10.173588 30 C 10.516514 10.035358 4.287111 11.844526 11.413351 31 C 11.863848 11.254830 5.718552 13.177837 12.623707 32 H 2.750840 3.875602 4.322191 3.984617 4.844359 33 H 4.150746 4.513164 3.658507 5.485825 5.770674 34 H 2.899335 4.129724 4.835011 4.175126 5.123618 35 H 4.565865 3.870087 4.130807 5.586942 5.018539 36 H 3.364184 3.039682 5.372624 4.150030 3.879144 37 H 4.544977 4.663373 4.312739 5.510040 5.607842 38 H 4.046092 2.921242 4.972921 5.106103 4.246201 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687818 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757396 4.831628 7.138660 4.449611 5.403055 43 H 7.626241 8.394177 2.219619 8.966839 9.645516 44 H 5.868385 4.968205 7.983512 6.453459 5.624226 45 H 9.290554 9.600131 2.749767 10.661804 10.942202 46 H 7.405672 6.685358 2.681141 8.666944 8.047764 47 H 11.295350 11.235325 4.663571 12.666286 12.615765 48 H 9.823608 8.890878 4.640233 11.059329 10.223360 21 22 23 24 25 21 C 0.000000 22 C 6.943387 0.000000 23 C 5.129816 8.900039 0.000000 24 C 7.838353 2.544364 9.852562 0.000000 25 C 2.099206 7.726614 5.714578 7.954438 0.000000 26 C 8.876005 3.033855 11.155528 1.407329 9.063094 27 C 8.001285 3.787497 9.818283 1.406721 7.761667 28 C 9.906693 4.420289 12.263370 2.432160 9.877623 29 C 9.128226 4.971500 11.055312 2.432748 8.693490 30 C 10.027816 5.233394 12.225436 2.812985 9.715143 31 C 11.249116 6.641117 13.498498 4.244441 10.784178 32 H 4.989923 4.226914 4.861249 5.705583 6.084157 33 H 3.204467 3.880126 6.150095 4.678764 3.884432 34 H 2.655006 4.679450 5.113998 6.091704 4.152823 35 H 6.455659 4.891438 5.748321 4.940956 6.582761 36 H 6.208042 5.794527 4.341357 6.430630 6.653090 37 H 7.054627 4.629029 5.957215 5.383763 7.647086 38 H 3.702217 5.725643 5.152440 5.656185 3.169583 39 H 4.720128 7.344019 3.376327 7.484932 4.333936 40 H 5.113188 8.550849 2.165306 10.020332 6.412798 41 H 5.821037 9.491564 2.147126 9.899205 5.615815 42 H 1.080712 7.014870 5.213964 8.232212 3.158063 43 H 7.691070 1.079840 9.873246 2.951857 8.542330 44 H 3.144080 8.542273 6.316882 8.513557 1.081195 45 H 9.028894 2.735596 11.396899 2.167921 9.443094 46 H 7.408173 4.055289 8.919069 2.150478 7.064485 47 H 10.753219 5.077763 13.250784 3.414148 10.783708 48 H 9.452333 5.912823 11.209030 3.415005 8.791267 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831092 6.161180 8.101645 7.543433 8.420628 33 H 5.753402 4.996622 6.856560 6.232954 7.070496 34 H 7.117493 6.553262 8.336181 7.858554 8.671288 35 H 6.285720 4.731339 7.230791 5.922884 7.081816 36 H 7.731085 6.403125 8.795947 7.649499 8.767253 37 H 6.553343 5.577606 7.656635 6.836435 7.786917 38 H 6.978593 5.313181 7.832472 6.386250 7.580576 39 H 8.873561 7.092479 9.763126 8.170046 9.456364 40 H 11.188965 10.286255 12.429137 11.619887 12.634268 41 H 11.280956 9.559414 12.219590 10.643031 11.935783 42 H 9.202471 8.555600 10.313766 9.739102 10.565314 43 H 2.923093 4.331291 4.262425 5.333448 5.311661 44 H 9.619064 8.171061 10.320239 8.979544 10.031920 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148138 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823659 0.000000 33 H 8.388672 3.254062 0.000000 34 H 10.032358 2.624856 1.777951 0.000000 35 H 8.326789 3.063759 4.292654 4.775904 0.000000 36 H 10.050971 2.499848 4.737042 4.549337 1.775347 37 H 9.100875 2.477795 4.869344 4.902252 1.773624 38 H 8.747114 4.050809 2.622790 3.475662 3.514578 39 H 10.606970 4.337891 4.556502 4.591382 3.577391 40 H 13.994420 4.506910 6.160132 4.655470 6.452718 41 H 13.083768 5.824422 6.625309 6.122562 5.582433 42 H 11.833064 4.954415 3.585637 2.555269 6.887907 43 H 6.648869 5.159642 4.729065 5.470222 5.943573 44 H 11.002418 7.017002 4.781248 5.205418 7.182524 45 H 4.589098 6.864596 5.939061 7.127637 6.753771 46 H 4.603560 5.596212 4.531573 6.060832 3.866328 47 H 2.682171 8.978479 7.733218 9.167233 8.252413 48 H 2.681942 8.070515 6.732294 8.385570 6.132772 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017945 4.842662 0.000000 39 H 3.204976 4.743473 2.432441 0.000000 40 H 4.946768 6.149018 6.084080 4.957010 0.000000 41 H 4.553092 6.318529 4.793018 2.499071 4.304686 42 H 6.468374 7.230145 4.530893 5.380100 4.748424 43 H 6.824780 5.582164 6.726588 8.406966 9.393177 44 H 7.344265 8.397223 3.696190 4.729223 7.238659 45 H 8.043368 6.772340 7.496502 9.374181 11.223478 46 H 5.569994 4.956354 4.421157 6.082890 9.538009 47 H 9.782905 8.574552 8.855663 10.817115 13.327646 48 H 7.892357 7.242923 6.477836 8.146302 11.963401 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538375 7.691189 0.000000 44 H 5.900961 4.174075 9.359451 0.000000 45 H 11.715404 9.233335 2.257581 10.081145 0.000000 46 H 8.547002 8.025036 4.805806 7.450588 4.302910 47 H 13.267603 11.113153 4.708486 11.232209 2.452897 48 H 10.589161 10.151708 6.355257 8.959492 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478288 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620738 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2283343555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000681 -0.000003332 -0.000002415 2 9 0.000000440 -0.000002869 -0.000000782 3 9 -0.000000071 0.000000829 -0.000000194 4 8 -0.000000260 0.000001537 0.000000647 5 7 -0.000000234 -0.000001277 0.000003264 6 7 0.000000184 -0.000000131 -0.000001507 7 7 -0.000000435 0.000000252 0.000004044 8 7 -0.000000454 -0.000001573 0.000005798 9 7 -0.000000414 0.000003467 -0.000000002 10 6 -0.000000027 -0.000000050 0.000000096 11 6 0.000000280 -0.000000509 -0.000001829 12 6 0.000000063 -0.000001588 0.000001434 13 6 -0.000000022 0.000000173 -0.000000029 14 6 0.000000212 0.000001093 -0.000003138 15 6 0.000000316 -0.000001106 -0.000001747 16 6 0.000000175 -0.000001227 -0.000000450 17 6 -0.000000241 0.000001821 0.000000411 18 6 0.000000279 -0.000001031 -0.000001657 19 6 0.000000237 -0.000001054 -0.000000456 20 6 -0.000000294 0.000002068 0.000000305 21 6 -0.000000213 -0.000002223 0.000004210 22 6 0.000000585 -0.000002797 -0.000002072 23 6 -0.000000095 0.000000613 -0.000000159 24 6 0.000000163 -0.000000083 -0.000001292 25 6 -0.000000668 0.000000070 0.000005698 26 6 0.000000335 -0.000000919 -0.000001494 27 6 -0.000000103 0.000001710 -0.000000802 28 6 0.000000135 0.000000003 -0.000001220 29 6 -0.000000209 0.000002603 -0.000000375 30 6 -0.000000136 0.000001763 -0.000000640 31 6 -0.000000442 0.000002667 -0.000000216 32 1 0.000000479 -0.000001605 -0.000002311 33 1 0.000000038 -0.000001638 0.000001554 34 1 0.000000249 -0.000002858 0.000000985 35 1 0.000000016 0.000002230 -0.000002693 36 1 0.000000167 0.000001517 -0.000003185 37 1 0.000000402 0.000000724 -0.000004472 38 1 -0.000000443 0.000001623 0.000001945 39 1 -0.000000445 0.000002943 0.000000699 40 1 0.000000358 -0.000002181 -0.000000852 41 1 -0.000000490 0.000003354 0.000000580 42 1 0.000000039 -0.000003592 0.000003796 43 1 0.000000715 -0.000003813 -0.000002295 44 1 -0.000000865 0.000001054 0.000006654 45 1 0.000000529 -0.000002293 -0.000001926 46 1 -0.000000234 0.000002340 -0.000000587 47 1 0.000000221 -0.000000688 -0.000001330 48 1 -0.000000506 0.000003984 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000001813 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 0.000000030 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 1.73D-11 DEPred=-4.50D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00055 0.00242 0.00325 0.00328 0.00529 Eigenvalues --- 0.00704 0.00964 0.01395 0.01432 0.01475 Eigenvalues --- 0.01752 0.01772 0.01958 0.02004 0.02024 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02132 Eigenvalues --- 0.02145 0.02152 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02279 0.02412 Eigenvalues --- 0.02446 0.02688 0.02934 0.03762 0.04608 Eigenvalues --- 0.04829 0.04931 0.05355 0.05505 0.05614 Eigenvalues --- 0.05628 0.05821 0.05896 0.06566 0.07199 Eigenvalues --- 0.07958 0.08276 0.08391 0.09411 0.12602 Eigenvalues --- 0.13725 0.14927 0.15519 0.15987 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16029 Eigenvalues --- 0.16052 0.16096 0.16112 0.16426 0.17096 Eigenvalues --- 0.17782 0.18969 0.19547 0.20207 0.21978 Eigenvalues --- 0.22430 0.22753 0.23071 0.23983 0.24006 Eigenvalues --- 0.24137 0.24374 0.24881 0.24977 0.25052 Eigenvalues --- 0.25106 0.25614 0.25787 0.26231 0.26451 Eigenvalues --- 0.28037 0.28313 0.28926 0.29290 0.30667 Eigenvalues --- 0.31193 0.31888 0.32898 0.34391 0.34447 Eigenvalues --- 0.34546 0.34684 0.34737 0.34856 0.35148 Eigenvalues --- 0.35366 0.35434 0.35465 0.35540 0.35625 Eigenvalues --- 0.35668 0.35688 0.35798 0.35997 0.36154 Eigenvalues --- 0.36209 0.40758 0.41220 0.41480 0.41564 Eigenvalues --- 0.42103 0.42686 0.44099 0.44287 0.45234 Eigenvalues --- 0.45679 0.46281 0.46420 0.46940 0.47121 Eigenvalues --- 0.47212 0.48228 0.48693 0.49632 0.50851 Eigenvalues --- 0.51295 0.53060 0.53723 0.55360 0.59740 Eigenvalues --- 0.62182 0.63604 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.88558855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25026 0.74974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 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0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 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=-1.652658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779751 2.571923 2 9 0 -3.577712 -1.139354 1.743054 3 9 0 -7.049499 -1.127891 -1.420561 4 8 0 -0.882474 0.274243 -1.279852 5 7 0 -2.122192 2.064596 0.712233 6 7 0 1.551516 -1.020711 0.240351 7 7 0 -1.799294 2.770913 -0.407660 8 7 0 -3.447516 3.818523 0.734486 9 7 0 8.667933 0.997626 -1.656671 10 6 0 -1.573666 -0.217530 -0.146147 11 6 0 -0.893199 -1.575576 0.259533 12 6 0 -1.443132 0.809674 1.014584 13 6 0 -3.058500 -0.466909 -0.481498 14 6 0 -0.817708 -2.546652 -0.933191 15 6 0 0.479841 -1.401614 0.870023 16 6 0 -3.987538 -0.910931 0.464916 17 6 0 -3.547698 -0.259356 -1.777333 18 6 0 2.666003 -0.992340 1.062355 19 6 0 -5.327031 -1.140641 0.184147 20 6 0 -4.884642 -0.475767 -2.111480 21 6 0 -3.105083 2.705782 1.373502 22 6 0 2.426251 -1.373279 2.361513 23 6 0 -5.752019 -0.913006 -1.119110 24 6 0 3.961061 -0.571656 0.497231 25 6 0 -2.625336 3.807699 -0.347627 26 6 0 5.140649 -0.577374 1.264767 27 6 0 4.032739 -0.150672 -0.843104 28 6 0 6.350617 -0.175426 0.717293 29 6 0 5.237971 0.253246 -1.402058 30 6 0 6.408457 0.244220 -0.624145 31 6 0 7.654363 0.659535 -1.193619 32 1 0 -1.532755 -2.017324 1.027992 33 1 0 -0.384677 1.023922 1.175148 34 1 0 -1.874313 0.421582 1.936254 35 1 0 -0.168715 -2.145047 -1.712391 36 1 0 -1.810745 -2.717959 -1.355508 37 1 0 -0.414588 -3.508336 -0.604813 38 1 0 -1.072680 1.231607 -1.347262 39 1 0 -2.850944 0.073986 -2.536571 40 1 0 -6.007273 -1.483029 0.954165 41 1 0 -5.250570 -0.311590 -3.118359 42 1 0 -3.526898 2.336743 2.297526 43 1 0 3.115759 -1.435867 3.190197 44 1 0 -2.626818 4.576618 -1.107722 45 1 0 5.120070 -0.901082 2.299468 46 1 0 3.128096 -0.143962 -1.438693 47 1 0 7.252000 -0.185403 1.319989 48 1 0 5.279253 0.576331 -2.436496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665480 4.289583 6.325977 0.000000 5 N 5.154503 3.666937 6.246530 2.951385 0.000000 6 N 2.575301 5.346136 8.760570 3.148370 4.820573 7 N 6.013164 4.804012 6.617499 2.799043 1.362831 8 N 7.242630 5.061097 6.487335 4.816526 2.198463 9 N 9.384204 12.887228 15.862259 9.585174 11.098511 10 C 3.910782 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868619 12 C 3.742043 2.980907 6.412133 2.421872 1.458550 13 C 5.065593 2.381259 4.152928 2.433468 2.951303 14 C 3.921288 4.093946 6.409808 2.842854 5.066825 15 C 1.766445 4.158689 7.874812 3.047353 4.337060 16 C 5.270073 1.361533 3.602457 3.753702 3.520575 17 C 6.310339 3.628832 3.625500 2.763266 3.691986 18 C 2.552554 6.282431 10.028670 4.436423 5.691595 19 C 6.573694 2.343142 2.354176 4.888689 4.563268 20 C 7.452814 4.123814 2.364158 4.155896 4.696587 21 C 6.043826 3.891660 6.169461 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188597 5.935272 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662078 11.190163 5.228135 6.633402 25 C 7.157692 5.454475 6.714496 4.048695 2.101158 26 C 4.723068 8.749537 12.494550 6.593811 7.748172 27 C 4.999943 8.098436 11.140216 4.952839 6.723813 28 C 6.100916 10.027614 13.602967 7.517206 8.763915 29 C 6.319804 9.462945 12.364862 6.121701 7.869131 30 C 6.794744 10.355746 13.551146 7.320418 8.824491 31 C 8.222122 11.748172 14.813844 8.545962 10.059200 32 H 2.777827 2.337519 6.100899 3.316668 4.136329 33 H 3.336399 3.898429 7.469127 2.614736 2.077559 34 H 3.494549 2.318494 6.360159 3.368797 2.063774 35 H 4.399907 4.957094 6.961678 2.559200 5.236026 36 H 4.789099 3.900674 5.475134 3.133797 5.219712 37 H 3.803851 4.596728 7.096056 3.870723 5.975625 38 H 5.272811 4.631057 6.426116 0.978401 2.457003 39 H 6.527064 4.507281 4.507533 2.343996 3.879219 40 H 6.968393 2.577447 2.617571 5.860240 5.266691 41 H 8.409083 5.207398 2.604806 4.775309 5.486935 42 H 5.952700 3.520408 6.183573 4.903522 2.135514 43 H 2.455644 6.854538 11.166307 6.236319 6.769762 44 H 8.089650 6.457821 7.224915 4.645729 3.142791 45 H 4.451921 8.718818 12.727470 7.086851 7.985294 46 H 4.934439 7.488804 10.225062 4.035443 6.088493 47 H 6.797087 10.879874 14.592182 8.552199 9.659572 48 H 7.142883 9.942738 12.487379 6.276620 8.179903 6 7 8 9 10 6 N 0.000000 7 N 5.101399 0.000000 8 N 6.975147 2.262437 0.000000 9 N 7.636477 10.689595 12.667249 0.000000 10 C 3.249807 3.008337 4.536138 10.423466 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594115 2.448692 3.626180 10.459664 1.555469 13 C 4.698938 3.474845 4.471563 11.875822 1.542525 14 C 3.052691 5.432881 7.086078 10.151981 2.572105 15 C 1.300024 4.923101 6.533937 8.898618 2.579060 16 C 5.544691 4.371016 4.767812 12.973230 2.584760 17 C 5.536488 3.757054 4.790446 12.280726 2.561117 18 C 1.385126 6.021786 7.786335 6.883040 4.476114 19 C 6.879822 5.300511 5.331863 14.276548 3.879301 20 C 6.874024 4.792004 5.348437 13.640016 3.858987 21 C 6.070807 2.209495 1.328079 12.276142 3.633225 22 C 2.321378 6.534363 8.006446 7.792663 4.860397 23 C 7.429762 5.449904 5.579778 14.555910 4.346145 24 C 2.464456 6.721108 8.614927 5.408936 5.583237 25 C 6.411346 1.326979 1.359067 11.711023 4.165222 26 C 3.758703 7.884850 9.662385 4.843260 6.870385 27 C 2.843820 6.537422 8.613798 4.844121 5.649955 28 C 4.896258 8.738849 10.580894 3.518766 7.971296 29 C 4.232071 7.539932 9.628795 3.519030 6.942430 30 C 5.092865 8.590589 10.571741 2.595952 8.009743 31 C 6.490319 9.718400 11.702500 1.164495 9.328610 32 H 3.335617 5.005933 6.148949 10.970478 2.149311 33 H 2.967021 2.749255 4.169528 9.485233 2.168114 34 H 4.085658 3.319476 3.931720 11.152574 2.198919 35 H 2.834878 5.341140 7.232006 9.379011 2.853477 36 H 4.090503 5.570123 7.054977 11.122004 2.787635 37 H 3.281486 6.433137 8.042092 10.193248 3.518983 38 H 3.805241 1.944295 4.082359 9.748335 1.947732 39 H 5.318958 3.593277 5.007721 11.589299 2.725903 40 H 7.606482 6.136586 5.891271 15.110652 4.740153 41 H 7.619198 5.362930 5.929018 14.056149 4.728903 42 H 6.426100 3.239005 2.155242 12.889641 4.038683 43 H 3.364639 7.402657 8.758750 7.761486 5.882707 44 H 7.113780 2.106051 2.154526 11.860942 5.001760 45 H 4.121753 8.287925 9.905926 5.643001 7.159217 46 H 2.464444 5.817105 7.978889 5.660436 4.876746 47 H 5.861645 9.677319 11.439138 3.502133 8.946674 48 H 4.859226 7.683632 9.834807 3.502681 7.269003 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090390 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831202 4.512467 17 C 3.595500 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487151 5.952268 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853793 5.853059 20 C 4.771047 4.823757 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475023 22 C 3.934209 4.642373 6.243935 4.770236 2.452317 23 C 5.093896 5.107522 2.803675 5.201037 6.559837 24 C 4.962681 5.601877 7.088238 5.365011 3.598152 25 C 5.687583 3.498769 4.298585 6.632359 6.185608 26 C 6.197922 6.732954 8.383776 6.649143 4.749561 27 C 5.245096 5.861607 7.107492 5.410700 4.137964 28 C 7.392079 7.861382 9.489655 7.728628 5.999406 29 C 6.610350 7.126493 8.378394 6.688088 5.526366 30 C 7.576723 8.040685 9.494700 7.752544 6.331650 31 C 8.953670 9.362858 10.795436 9.062199 7.744722 32 H 1.093024 2.828451 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593013 34 H 2.786148 1.089039 2.835002 4.261519 3.162742 35 H 2.176617 4.217927 3.561194 1.090703 2.764449 36 H 2.180662 4.265756 2.718090 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427670 2.752814 3.809424 3.776312 39 H 3.791044 3.890228 2.135176 3.684104 4.987625 40 H 5.161863 5.107987 3.433495 5.623611 6.488171 41 H 5.656368 5.730187 3.432541 5.424088 7.066326 42 H 5.137706 2.884434 3.975278 6.451728 5.662777 43 H 4.967903 5.528040 7.248565 5.805888 3.511758 44 H 6.536384 4.482763 5.100556 7.351484 7.021543 45 H 6.385585 6.903132 8.649352 6.958103 4.881145 46 H 4.593943 5.274857 6.268532 4.647346 3.731637 47 H 8.330752 8.757213 10.470483 8.704741 6.895200 48 H 7.070958 7.560084 8.627195 7.013265 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680806 6.871039 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349220 6.861367 4.598542 5.043231 22 C 6.704293 7.352479 1.374921 8.056577 8.617561 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955902 7.851919 1.474285 9.310769 9.222853 25 C 4.978081 4.408600 7.281943 5.662862 5.154001 26 C 9.169233 9.211020 2.517348 10.538375 10.579028 27 C 8.161725 7.638562 2.491415 9.467871 9.012999 28 C 10.367358 10.208175 3.789828 11.729593 11.589788 29 C 9.484246 8.808608 3.773571 10.773961 10.173595 30 C 10.516517 10.035360 4.287111 11.844528 11.413353 31 C 11.863851 11.254833 5.718553 13.177840 12.623709 32 H 2.750840 3.875603 4.322191 3.984618 4.844360 33 H 4.150746 4.513164 3.658508 5.485825 5.770673 34 H 2.899335 4.129724 4.835013 4.175126 5.123618 35 H 4.565865 3.870087 4.130808 5.586941 5.018539 36 H 3.364183 3.039683 5.372624 4.150029 3.879144 37 H 4.544976 4.663373 4.312740 5.510039 5.607843 38 H 4.046091 2.921241 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687819 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831629 7.138660 4.449612 5.403056 43 H 7.626240 8.394176 2.219619 8.966839 9.645516 44 H 5.868385 4.968203 7.983513 6.453458 5.624224 45 H 9.290544 9.600121 2.749768 10.661796 10.942194 46 H 7.405689 6.685374 2.681141 8.666958 8.047777 47 H 11.295343 11.235318 4.663571 12.666280 12.615759 48 H 9.823622 8.890891 4.640233 11.059341 10.223371 21 22 23 24 25 21 C 0.000000 22 C 6.943384 0.000000 23 C 5.129816 8.900039 0.000000 24 C 7.838357 2.544364 9.852563 0.000000 25 C 2.099205 7.726611 5.714577 7.954443 0.000000 26 C 8.875981 3.033854 11.155525 1.407329 9.063069 27 C 8.001324 3.787498 9.818290 1.406721 7.761712 28 C 9.906676 4.420289 12.263368 2.432160 9.877605 29 C 9.128265 4.971501 11.055319 2.432748 8.693536 30 C 10.027828 5.233395 12.225438 2.812985 9.715156 31 C 11.249130 6.641118 13.498500 4.244442 10.784195 32 H 4.989923 4.226914 4.861250 5.705583 6.084157 33 H 3.204467 3.880123 6.150095 4.678769 3.884432 34 H 2.655005 4.679448 5.113998 6.091707 4.152822 35 H 6.455660 4.891439 5.748320 4.940955 6.582762 36 H 6.208042 5.794528 4.341357 6.430630 6.653090 37 H 7.054627 4.629031 5.957214 5.383762 7.647086 38 H 3.702217 5.725641 5.152439 5.656188 3.169584 39 H 4.720128 7.344018 3.376327 7.484932 4.333934 40 H 5.113188 8.550849 2.165306 10.020333 6.412797 41 H 5.821037 9.491564 2.147126 9.899206 5.615813 42 H 1.080712 7.014867 5.213965 8.232216 3.158063 43 H 7.691067 1.079840 9.873246 2.951858 8.542328 44 H 3.144079 8.542270 6.316881 8.513563 1.081195 45 H 9.028845 2.735595 11.396892 2.167921 9.443043 46 H 7.408240 4.055290 8.919081 2.150477 7.064563 47 H 10.753185 5.077763 13.250778 3.414148 10.783672 48 H 9.452394 5.912824 11.209040 3.415005 8.791340 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161178 8.101646 7.543431 8.420628 33 H 5.753382 4.996657 6.856548 6.232985 7.070506 34 H 7.117479 6.553287 8.336171 7.858578 8.671296 35 H 6.285731 4.731322 7.230799 5.922868 7.081812 36 H 7.731095 6.403111 8.795954 7.649485 8.767250 37 H 6.553360 5.577581 7.656648 6.836412 7.786912 38 H 6.978580 5.313208 7.832462 6.386275 7.580583 39 H 8.873556 7.092488 9.763122 8.170055 9.456365 40 H 11.188962 10.286263 12.429135 11.619895 12.634271 41 H 11.280952 9.559420 12.219587 10.643037 11.935784 42 H 9.202448 8.555636 10.313750 9.739139 10.565325 43 H 2.923092 4.331293 4.262426 5.333451 5.311662 44 H 9.619038 8.171108 10.320220 8.979593 10.031935 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388683 3.254062 0.000000 34 H 10.032367 2.624856 1.777951 0.000000 35 H 8.326785 3.063759 4.292655 4.775904 0.000000 36 H 10.050967 2.499848 4.737042 4.549336 1.775347 37 H 9.100869 2.477794 4.869345 4.902252 1.773624 38 H 8.747123 4.050809 2.622791 3.475662 3.514579 39 H 10.606972 4.337892 4.556501 4.591382 3.577391 40 H 13.994423 4.506910 6.160132 4.655471 6.452717 41 H 13.083769 5.824424 6.625309 6.122562 5.582433 42 H 11.833078 4.954415 3.585636 2.555268 6.887908 43 H 6.648870 5.159642 4.729063 5.470220 5.943574 44 H 11.002437 7.017002 4.781249 5.205417 7.182525 45 H 4.589098 6.864600 5.939022 7.127606 6.753793 46 H 4.603560 5.596209 4.531633 6.060875 3.866292 47 H 2.682171 8.978481 7.733194 9.167214 8.252427 48 H 2.681942 8.070512 6.732341 8.385607 6.132746 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017945 4.842662 0.000000 39 H 3.204978 4.743474 2.432440 0.000000 40 H 4.946766 6.149017 6.084080 4.957010 0.000000 41 H 4.553093 6.318530 4.793017 2.499071 4.304686 42 H 6.468374 7.230145 4.530893 5.380100 4.748425 43 H 6.824781 5.582166 6.726587 8.406965 9.393178 44 H 7.344265 8.397223 3.696190 4.729221 7.238658 45 H 8.043388 6.772376 7.496476 9.374172 11.223470 46 H 5.569967 4.956307 4.421207 6.082907 9.538021 47 H 9.782918 8.574574 8.855645 10.817107 13.327640 48 H 7.892335 7.242886 6.477876 8.146316 11.963412 41 42 43 44 45 41 H 0.000000 42 H 6.270289 0.000000 43 H 10.538375 7.691186 0.000000 44 H 5.900959 4.174074 9.359448 0.000000 45 H 11.715398 9.233287 2.257578 10.081092 0.000000 46 H 8.547013 8.025098 4.805808 7.450669 4.302910 47 H 13.267597 11.113121 4.708485 11.232171 2.452896 48 H 10.589170 10.151764 6.355259 8.959570 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620737 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2280978756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3162 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3315 2886. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000701 -0.000003320 -0.000002347 2 9 0.000000451 -0.000002863 -0.000000809 3 9 -0.000000059 0.000000829 -0.000000193 4 8 -0.000000290 0.000001583 0.000000630 5 7 -0.000000046 -0.000001222 0.000002959 6 7 0.000000280 -0.000000075 -0.000001517 7 7 -0.000000647 0.000000190 0.000004375 8 7 -0.000000593 -0.000001254 0.000005711 9 7 -0.000000335 0.000003504 -0.000000040 10 6 0.000000034 -0.000000012 0.000000131 11 6 0.000000245 -0.000000497 -0.000001848 12 6 -0.000000036 -0.000001454 0.000001446 13 6 0.000000009 0.000000159 0.000000013 14 6 0.000000208 0.000001084 -0.000003131 15 6 0.000000286 -0.000001130 -0.000001777 16 6 0.000000181 -0.000001249 -0.000000361 17 6 -0.000000305 0.000001826 0.000000321 18 6 0.000000333 -0.000001055 -0.000001588 19 6 0.000000170 -0.000001048 -0.000000537 20 6 -0.000000315 0.000002054 0.000000333 21 6 -0.000000053 -0.000002536 0.000004283 22 6 0.000000584 -0.000002780 -0.000002165 23 6 -0.000000048 0.000000624 -0.000000152 24 6 0.000000136 -0.000000096 -0.000001301 25 6 -0.000000482 -0.000000075 0.000005548 26 6 0.000000280 -0.000000936 -0.000001533 27 6 -0.000000106 0.000001701 -0.000000717 28 6 0.000000150 -0.000000010 -0.000001253 29 6 -0.000000220 0.000002629 -0.000000371 30 6 -0.000000066 0.000001782 -0.000000643 31 6 -0.000000581 0.000002610 -0.000000151 32 1 0.000000452 -0.000001619 -0.000002296 33 1 0.000000017 -0.000001661 0.000001550 34 1 0.000000255 -0.000002889 0.000001002 35 1 0.000000028 0.000002241 -0.000002706 36 1 0.000000155 0.000001516 -0.000003190 37 1 0.000000410 0.000000719 -0.000004467 38 1 -0.000000406 0.000001595 0.000001940 39 1 -0.000000441 0.000002933 0.000000703 40 1 0.000000371 -0.000002177 -0.000000844 41 1 -0.000000477 0.000003350 0.000000596 42 1 -0.000000027 -0.000003604 0.000003894 43 1 0.000000715 -0.000003797 -0.000002322 44 1 -0.000000895 0.000001094 0.000006651 45 1 0.000000505 -0.000002328 -0.000001925 46 1 -0.000000234 0.000002367 -0.000000591 47 1 0.000000216 -0.000000711 -0.000001339 48 1 -0.000000512 0.000004006 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000036 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= -6.28D-11 DEPred=-1.65D-11 R= 3.80D+00 Trust test= 3.80D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00055 0.00242 0.00308 0.00333 0.00524 Eigenvalues --- 0.00704 0.00964 0.01393 0.01441 0.01483 Eigenvalues --- 0.01750 0.01779 0.01962 0.02004 0.02024 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02152 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02411 Eigenvalues --- 0.02447 0.02681 0.02941 0.03766 0.04583 Eigenvalues --- 0.04830 0.04925 0.05346 0.05503 0.05589 Eigenvalues --- 0.05626 0.05808 0.05904 0.06564 0.07193 Eigenvalues --- 0.07988 0.08279 0.08397 0.09410 0.12544 Eigenvalues --- 0.13816 0.14836 0.15483 0.15988 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16029 Eigenvalues --- 0.16053 0.16095 0.16116 0.16439 0.17128 Eigenvalues --- 0.17783 0.18936 0.19457 0.20244 0.21976 Eigenvalues --- 0.22429 0.22753 0.22989 0.23934 0.23997 Eigenvalues --- 0.24155 0.24368 0.24882 0.24973 0.25040 Eigenvalues --- 0.25100 0.25617 0.25792 0.26213 0.26446 Eigenvalues --- 0.28019 0.28353 0.28911 0.29313 0.30598 Eigenvalues --- 0.31307 0.32003 0.33306 0.34379 0.34445 Eigenvalues --- 0.34548 0.34697 0.34730 0.34854 0.35142 Eigenvalues --- 0.35359 0.35435 0.35465 0.35540 0.35627 Eigenvalues --- 0.35674 0.35690 0.35826 0.36022 0.36177 Eigenvalues --- 0.36277 0.40729 0.41240 0.41462 0.41576 Eigenvalues --- 0.42116 0.42677 0.44062 0.44406 0.45259 Eigenvalues --- 0.45668 0.46279 0.46388 0.46967 0.47120 Eigenvalues --- 0.47214 0.48252 0.48620 0.49681 0.50651 Eigenvalues --- 0.51295 0.52996 0.53723 0.55374 0.59782 Eigenvalues --- 0.62263 0.63731 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.03623992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67149 0.32851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 -0.00000 -0.00000 0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 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1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 0.00000 -0.00000 0.00000 1.99849 A46 2.07734 -0.00000 -0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 0.00000 -0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 -0.00000 0.00000 -0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 0.00000 2.12531 A51 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A54 1.92917 -0.00000 -0.00000 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-3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.988924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779745 2.571926 2 9 0 -3.577713 -1.139354 1.743054 3 9 0 -7.049497 -1.127896 -1.420564 4 8 0 -0.882473 0.274243 -1.279850 5 7 0 -2.122194 2.064598 0.712232 6 7 0 1.551517 -1.020710 0.240353 7 7 0 -1.799295 2.770914 -0.407661 8 7 0 -3.447520 3.818523 0.734480 9 7 0 8.667933 0.997623 -1.656675 10 6 0 -1.573666 -0.217529 -0.146145 11 6 0 -0.893199 -1.575574 0.259536 12 6 0 -1.443134 0.809676 1.014585 13 6 0 -3.058500 -0.466910 -0.481497 14 6 0 -0.817707 -2.546652 -0.933186 15 6 0 0.479841 -1.401611 0.870026 16 6 0 -3.987538 -0.910932 0.464916 17 6 0 -3.547697 -0.259358 -1.777333 18 6 0 2.666004 -0.992338 1.062356 19 6 0 -5.327031 -1.140643 0.184145 20 6 0 -4.884640 -0.475770 -2.111481 21 6 0 -3.105088 2.705783 1.373498 22 6 0 2.426252 -1.373275 2.361516 23 6 0 -5.752017 -0.913009 -1.119112 24 6 0 3.961062 -0.571656 0.497231 25 6 0 -2.625338 3.807699 -0.347631 26 6 0 5.140653 -0.577389 1.264762 27 6 0 4.032736 -0.150658 -0.843100 28 6 0 6.350621 -0.175442 0.717287 29 6 0 5.237968 0.253260 -1.402055 30 6 0 6.408457 0.244219 -0.624147 31 6 0 7.654363 0.659532 -1.193621 32 1 0 -1.532754 -2.017322 1.027996 33 1 0 -0.384679 1.023925 1.175150 34 1 0 -1.874316 0.421585 1.936254 35 1 0 -0.168715 -2.145047 -1.712387 36 1 0 -1.810744 -2.717960 -1.355503 37 1 0 -0.414587 -3.508335 -0.604808 38 1 0 -1.072680 1.231608 -1.347261 39 1 0 -2.850942 0.073985 -2.536571 40 1 0 -6.007273 -1.483032 0.954162 41 1 0 -5.250568 -0.311594 -3.118361 42 1 0 -3.526905 2.336744 2.297521 43 1 0 3.115760 -1.435860 3.190199 44 1 0 -2.626819 4.576617 -1.107726 45 1 0 5.120077 -0.901109 2.299459 46 1 0 3.128091 -0.143937 -1.438685 47 1 0 7.252007 -0.185431 1.319979 48 1 0 5.279247 0.576355 -2.436489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466502 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665479 4.289583 6.325977 0.000000 5 N 5.154503 3.666938 6.246531 2.951384 0.000000 6 N 2.575301 5.346137 8.760569 3.148369 4.820575 7 N 6.013162 4.804013 6.617501 2.799043 1.362831 8 N 7.242630 5.061098 6.487335 4.816525 2.198463 9 N 9.384204 12.887229 15.862257 9.585173 11.098514 10 C 3.910782 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397121 2.406585 3.868619 12 C 3.742043 2.980908 6.412133 2.421872 1.458550 13 C 5.065593 2.381259 4.152928 2.433468 2.951303 14 C 3.921288 4.093945 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270074 1.361533 3.602457 3.753702 3.520575 17 C 6.310340 3.628832 3.625500 2.763266 3.691986 18 C 2.552554 6.282432 10.028670 4.436423 5.691598 19 C 6.573695 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696587 21 C 6.043827 3.891661 6.169460 4.229971 1.347023 22 C 1.723889 6.040266 10.205595 5.188596 5.935273 23 C 7.539001 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662080 11.190163 5.228135 6.633405 25 C 7.157691 5.454476 6.714497 4.048694 2.101158 26 C 4.723068 8.749541 12.494551 6.593814 7.748183 27 C 4.999943 8.098435 11.140213 4.952835 6.723807 28 C 6.100916 10.027618 13.602968 7.517208 8.763926 29 C 6.319803 9.462944 12.364859 6.121697 7.869126 30 C 6.794744 10.355747 13.551144 7.320417 8.824494 31 C 8.222122 11.748173 14.813842 8.545961 10.059203 32 H 2.777827 2.337518 6.100900 3.316668 4.136329 33 H 3.336398 3.898429 7.469127 2.614736 2.077559 34 H 3.494551 2.318494 6.360158 3.368797 2.063774 35 H 4.399907 4.957092 6.961675 2.559200 5.236026 36 H 4.789099 3.900671 5.475132 3.133798 5.219712 37 H 3.803851 4.596727 7.096054 3.870724 5.975625 38 H 5.272810 4.631058 6.426117 0.978401 2.457003 39 H 6.527064 4.507281 4.507533 2.343996 3.879218 40 H 6.968395 2.577447 2.617571 5.860240 5.266692 41 H 8.409084 5.207398 2.604806 4.775309 5.486935 42 H 5.952702 3.520407 6.183570 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236318 6.769763 44 H 8.089649 6.457823 7.224917 4.645728 3.142791 45 H 4.451921 8.718824 12.727472 7.086855 7.985312 46 H 4.934438 7.488800 10.225058 4.035434 6.088478 47 H 6.797087 10.879880 14.592184 8.552203 9.659587 48 H 7.142882 9.942735 12.487374 6.276614 8.179893 6 7 8 9 10 6 N 0.000000 7 N 5.101399 0.000000 8 N 6.975149 2.262437 0.000000 9 N 7.636476 10.689596 12.667253 0.000000 10 C 3.249807 3.008337 4.536138 10.423466 0.000000 11 C 2.506966 4.489780 5.987188 10.085061 1.572228 12 C 3.594117 2.448692 3.626180 10.459667 1.555469 13 C 4.698938 3.474846 4.471563 11.875821 1.542525 14 C 3.052690 5.432882 7.086077 10.151980 2.572105 15 C 1.300024 4.923100 6.533938 8.898617 2.579060 16 C 5.544692 4.371017 4.767812 12.973230 2.584760 17 C 5.536488 3.757055 4.790444 12.280724 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879822 5.300513 5.331863 14.276548 3.879301 20 C 6.874023 4.792005 5.348435 13.640014 3.858987 21 C 6.070810 2.209495 1.328079 12.276147 3.633224 22 C 2.321378 6.534362 8.006448 7.792663 4.860397 23 C 7.429761 5.449906 5.579777 14.555908 4.346145 24 C 2.464456 6.721109 8.614931 5.408936 5.583238 25 C 6.411347 1.326979 1.359067 11.711025 4.165221 26 C 3.758703 7.884860 9.662400 4.843260 6.870389 27 C 2.843820 6.537413 8.613791 4.844121 5.649953 28 C 4.896258 8.738858 10.580908 3.518766 7.971299 29 C 4.232071 7.539925 9.628790 3.519030 6.942428 30 C 5.092865 8.590590 10.571746 2.595952 8.009743 31 C 6.490318 9.718401 11.702504 1.164495 9.328610 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967024 2.749255 4.169528 9.485237 2.168114 34 H 4.085661 3.319475 3.931720 11.152578 2.198919 35 H 2.834877 5.341140 7.232005 9.379010 2.853477 36 H 4.090503 5.570124 7.054976 11.122003 2.787635 37 H 3.281484 6.433137 8.042091 10.193245 3.518983 38 H 3.805241 1.944294 4.082358 9.748335 1.947732 39 H 5.318957 3.593277 5.007718 11.589297 2.725903 40 H 7.606482 6.136588 5.891272 15.110652 4.740153 41 H 7.619197 5.362932 5.929016 14.056146 4.728903 42 H 6.426103 3.239005 2.155242 12.889647 4.038683 43 H 3.364639 7.402656 8.758753 7.761486 5.882707 44 H 7.113781 2.106051 2.154526 11.860943 5.001760 45 H 4.121753 8.287941 9.905949 5.643001 7.159222 46 H 2.464444 5.817086 7.978872 5.660436 4.876740 47 H 5.861644 9.677333 11.439158 3.502132 8.946678 48 H 4.859226 7.683618 9.834794 3.502680 7.268999 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831201 4.512467 17 C 3.595500 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853791 5.853059 20 C 4.771047 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475024 22 C 3.934209 4.642375 6.243935 4.770236 2.452317 23 C 5.093896 5.107522 2.803675 5.201036 6.559837 24 C 4.962681 5.601880 7.088239 5.365010 3.598152 25 C 5.687582 3.498768 4.298585 6.632359 6.185608 26 C 6.197921 6.732963 8.383779 6.649138 4.749561 27 C 5.245096 5.861603 7.107489 5.410703 4.137964 28 C 7.392079 7.861390 9.489657 7.728624 5.999406 29 C 6.610350 7.126491 8.378392 6.688090 5.526366 30 C 7.576723 8.040688 9.494700 7.752543 6.331650 31 C 8.953669 9.362861 10.795435 9.062197 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764449 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809425 3.776311 39 H 3.791045 3.890228 2.135176 3.684105 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488171 41 H 5.656368 5.730187 3.432540 5.424088 7.066325 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967903 5.528042 7.248566 5.805888 3.511758 44 H 6.536383 4.482763 5.100556 7.351484 7.021542 45 H 6.385584 6.903147 8.649357 6.958095 4.881145 46 H 4.593943 5.274847 6.268527 4.647353 3.731637 47 H 8.330751 8.757224 10.470487 8.704735 6.895200 48 H 7.070958 7.560077 8.627191 7.013270 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349218 6.861371 4.598541 5.043229 22 C 6.704294 7.352479 1.374921 8.056578 8.617561 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955903 7.851919 1.474285 9.310769 9.222852 25 C 4.978082 4.408599 7.281945 5.662863 5.154001 26 C 9.169236 9.211021 2.517348 10.538377 10.579029 27 C 8.161723 7.638558 2.491414 9.467869 9.012995 28 C 10.367361 10.208176 3.789828 11.729595 11.589789 29 C 9.484244 8.808605 3.773571 10.773959 10.173591 30 C 10.516518 10.035359 4.287111 11.844528 11.413351 31 C 11.863851 11.254831 5.718552 13.177840 12.623707 32 H 2.750840 3.875603 4.322191 3.984618 4.844361 33 H 4.150746 4.513164 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835016 4.175126 5.123617 35 H 4.565863 3.870086 4.130807 5.586939 5.018537 36 H 3.364180 3.039683 5.372624 4.150026 3.879143 37 H 4.544975 4.663373 4.312738 5.510038 5.607842 38 H 4.046092 2.921241 4.972921 5.106102 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831626 7.138665 4.449610 5.403053 43 H 7.626242 8.394176 2.219619 8.966840 9.645516 44 H 5.868386 4.968203 7.983514 6.453460 5.624224 45 H 9.290549 9.600124 2.749768 10.661801 10.942197 46 H 7.405684 6.685368 2.681141 8.666953 8.047771 47 H 11.295347 11.235320 4.663571 12.666283 12.615760 48 H 9.823619 8.890886 4.640233 11.059337 10.223365 21 22 23 24 25 21 C 0.000000 22 C 6.943387 0.000000 23 C 5.129815 8.900040 0.000000 24 C 7.838362 2.544364 9.852562 0.000000 25 C 2.099205 7.726612 5.714578 7.954445 0.000000 26 C 8.875995 3.033855 11.155526 1.407329 9.063081 27 C 8.001318 3.787498 9.818287 1.406721 7.761703 28 C 9.906689 4.420289 12.263369 2.432160 9.877616 29 C 9.128261 4.971501 11.055316 2.432748 8.693528 30 C 10.027832 5.233394 12.225437 2.812985 9.715158 31 C 11.249135 6.641118 13.498499 4.244441 10.784197 32 H 4.989922 4.226914 4.861251 5.705583 6.084156 33 H 3.204468 3.880124 6.150095 4.678773 3.884432 34 H 2.655005 4.679451 5.113998 6.091712 4.152822 35 H 6.455659 4.891439 5.748318 4.940954 6.582761 36 H 6.208040 5.794528 4.341355 6.430629 6.653089 37 H 7.054627 4.629031 5.957213 5.383760 7.647086 38 H 3.702216 5.725641 5.152440 5.656188 3.169583 39 H 4.720126 7.344017 3.376327 7.484931 4.333933 40 H 5.113188 8.550851 2.165306 10.020334 6.412799 41 H 5.821035 9.491564 2.147126 9.899205 5.615813 42 H 1.080712 7.014871 5.213962 8.232222 3.158063 43 H 7.691070 1.079840 9.873247 2.951858 8.542327 44 H 3.144079 8.542270 6.316882 8.513564 1.081195 45 H 9.028866 2.735596 11.396895 2.167921 9.443062 46 H 7.408225 4.055289 8.919076 2.150478 7.064543 47 H 10.753204 5.077763 13.250780 3.414148 10.783689 48 H 9.452383 5.912824 11.209036 3.415005 8.791324 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161178 8.101645 7.543432 8.420628 33 H 5.753394 4.996653 6.856558 6.232983 7.070510 34 H 7.117489 6.553285 8.336181 7.858577 8.671300 35 H 6.285727 4.731325 7.230795 5.922871 7.081811 36 H 7.731091 6.403113 8.795950 7.649487 8.767249 37 H 6.553352 5.577586 7.656640 6.836415 7.786910 38 H 6.978584 5.313201 7.832467 6.386270 7.580583 39 H 8.873557 7.092484 9.763122 8.170051 9.456364 40 H 11.188965 10.286261 12.429137 11.619893 12.634271 41 H 11.280952 9.559417 12.219587 10.643033 11.935782 42 H 9.202463 8.555632 10.313764 9.739136 10.565331 43 H 2.923093 4.331292 4.262426 5.333450 5.311662 44 H 9.619049 8.171097 10.320230 8.979584 10.031936 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388687 3.254060 0.000000 34 H 10.032371 2.624855 1.777951 0.000000 35 H 8.326784 3.063759 4.292656 4.775905 0.000000 36 H 10.050966 2.499848 4.737042 4.549335 1.775347 37 H 9.100867 2.477795 4.869345 4.902253 1.773624 38 H 8.747122 4.050809 2.622791 3.475662 3.514579 39 H 10.606970 4.337893 4.556501 4.591382 3.577391 40 H 13.994423 4.506910 6.160132 4.655470 6.452714 41 H 13.083766 5.824424 6.625309 6.122562 5.582432 42 H 11.833084 4.954414 3.585637 2.555268 6.887907 43 H 6.648870 5.159642 4.729063 5.470223 5.943574 44 H 11.002437 7.017002 4.781248 5.205417 7.182525 45 H 4.589097 6.864599 5.939038 7.127621 6.753785 46 H 4.603559 5.596209 4.531621 6.060867 3.866301 47 H 2.682171 8.978480 7.733207 9.167226 8.252421 48 H 2.681942 8.070513 6.732334 8.385602 6.132752 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842663 0.000000 39 H 3.204979 4.743475 2.432440 0.000000 40 H 4.946763 6.149015 6.084080 4.957010 0.000000 41 H 4.553092 6.318530 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530892 5.380097 4.748424 43 H 6.824781 5.582166 6.726586 8.406965 9.393180 44 H 7.344265 8.397223 3.696189 4.729220 7.238661 45 H 8.043381 6.772363 7.496485 9.374174 11.223475 46 H 5.569974 4.956318 4.421194 6.082900 9.538017 47 H 9.782912 8.574564 8.855652 10.817109 13.327644 48 H 7.892340 7.242893 6.477866 8.146310 11.963409 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538375 7.691191 0.000000 44 H 5.900959 4.174075 9.359447 0.000000 45 H 11.715399 9.233310 2.257580 10.081111 0.000000 46 H 8.547008 8.025085 4.805808 7.450648 4.302910 47 H 13.267598 11.113141 4.708486 11.232188 2.452896 48 H 10.589165 10.151756 6.355259 8.959553 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620737 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2280835364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2315 2059. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3322 1276. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000672 -0.000003323 -0.000002385 2 9 0.000000442 -0.000002868 -0.000000799 3 9 -0.000000107 0.000000821 -0.000000207 4 8 -0.000000268 0.000001528 0.000000636 5 7 -0.000000290 -0.000001309 0.000003362 6 7 0.000000092 -0.000000137 -0.000001477 7 7 -0.000000398 0.000000287 0.000003957 8 7 -0.000000352 -0.000001656 0.000005789 9 7 -0.000000463 0.000003460 0.000000020 10 6 -0.000000001 -0.000000101 0.000000081 11 6 0.000000262 -0.000000470 -0.000001791 12 6 0.000000077 -0.000001649 0.000001432 13 6 -0.000000065 0.000000180 0.000000003 14 6 0.000000215 0.000001103 -0.000003130 15 6 0.000000384 -0.000001089 -0.000001859 16 6 0.000000220 -0.000001214 -0.000000449 17 6 -0.000000239 0.000001815 0.000000414 18 6 0.000000292 -0.000001022 -0.000001666 19 6 0.000000213 -0.000001055 -0.000000472 20 6 -0.000000281 0.000002073 0.000000289 21 6 -0.000000260 -0.000002194 0.000004250 22 6 0.000000580 -0.000002820 -0.000002058 23 6 -0.000000067 0.000000619 -0.000000129 24 6 0.000000165 -0.000000093 -0.000001296 25 6 -0.000000741 0.000000159 0.000005682 26 6 0.000000319 -0.000000936 -0.000001474 27 6 -0.000000132 0.000001713 -0.000000804 28 6 0.000000129 -0.000000025 -0.000001172 29 6 -0.000000268 0.000002614 -0.000000401 30 6 -0.000000152 0.000001764 -0.000000626 31 6 -0.000000273 0.000002711 -0.000000294 32 1 0.000000468 -0.000001611 -0.000002313 33 1 0.000000043 -0.000001619 0.000001558 34 1 0.000000244 -0.000002867 0.000000992 35 1 0.000000017 0.000002232 -0.000002696 36 1 0.000000172 0.000001517 -0.000003184 37 1 0.000000404 0.000000732 -0.000004473 38 1 -0.000000417 0.000001627 0.000001949 39 1 -0.000000445 0.000002932 0.000000700 40 1 0.000000363 -0.000002179 -0.000000848 41 1 -0.000000493 0.000003353 0.000000578 42 1 0.000000056 -0.000003586 0.000003765 43 1 0.000000751 -0.000003799 -0.000002286 44 1 -0.000000860 0.000001042 0.000006651 45 1 0.000000500 -0.000002304 -0.000001917 46 1 -0.000000233 0.000002343 -0.000000585 47 1 0.000000232 -0.000000687 -0.000001323 48 1 -0.000000506 0.000003988 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000001813 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 0.000000026 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 3.23D-11 DEPred=-2.99D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00052 0.00242 0.00321 0.00339 0.00535 Eigenvalues --- 0.00704 0.00964 0.01396 0.01434 0.01477 Eigenvalues --- 0.01752 0.01770 0.01957 0.02004 0.02024 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02151 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02411 Eigenvalues --- 0.02446 0.02690 0.02936 0.03762 0.04622 Eigenvalues --- 0.04829 0.04932 0.05353 0.05505 0.05613 Eigenvalues --- 0.05626 0.05823 0.05890 0.06564 0.07202 Eigenvalues --- 0.07943 0.08273 0.08391 0.09412 0.12618 Eigenvalues --- 0.13782 0.14936 0.15538 0.15988 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16028 Eigenvalues --- 0.16055 0.16097 0.16115 0.16436 0.17110 Eigenvalues --- 0.17771 0.18970 0.19550 0.20213 0.21983 Eigenvalues --- 0.22429 0.22761 0.23072 0.23987 0.24006 Eigenvalues --- 0.24126 0.24374 0.24882 0.24974 0.25047 Eigenvalues --- 0.25101 0.25615 0.25785 0.26224 0.26467 Eigenvalues --- 0.28037 0.28324 0.28919 0.29315 0.30677 Eigenvalues --- 0.31263 0.31888 0.32819 0.34393 0.34446 Eigenvalues --- 0.34546 0.34679 0.34737 0.34854 0.35150 Eigenvalues --- 0.35362 0.35434 0.35465 0.35540 0.35626 Eigenvalues --- 0.35668 0.35688 0.35800 0.36006 0.36138 Eigenvalues --- 0.36211 0.40747 0.41215 0.41499 0.41606 Eigenvalues --- 0.42113 0.42687 0.44114 0.44300 0.45229 Eigenvalues --- 0.45678 0.46284 0.46412 0.46943 0.47121 Eigenvalues --- 0.47211 0.48237 0.48672 0.49658 0.50782 Eigenvalues --- 0.51292 0.53046 0.53720 0.55391 0.59697 Eigenvalues --- 0.62074 0.63546 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.84030043D-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: 0.41261 0.58739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 -0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 -0.00000 0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 -0.00000 0.00000 -0.00000 1.94558 A16 1.97975 -0.00000 -0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 0.00000 1.89481 A20 1.86905 0.00000 -0.00000 0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91787 0.00000 -0.00000 0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A35 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 -0.00000 0.00000 -0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 0.00000 2.13341 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 0.00000 0.00000 -0.00000 0.00000 2.07734 A47 2.20736 -0.00000 -0.00000 0.00000 0.00000 2.20736 A48 2.04636 -0.00000 -0.00000 0.00000 0.00000 2.04636 A49 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 -0.00000 0.00000 0.00000 2.12531 A51 2.06725 -0.00000 -0.00000 0.00000 -0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 0.00000 -0.00000 2.09521 A54 1.92917 0.00000 -0.00000 -0.00000 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-3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 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=-2.348045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779746 2.571925 2 9 0 -3.577713 -1.139355 1.743054 3 9 0 -7.049497 -1.127894 -1.420564 4 8 0 -0.882473 0.274245 -1.279850 5 7 0 -2.122194 2.064597 0.712234 6 7 0 1.551517 -1.020710 0.240353 7 7 0 -1.799295 2.770915 -0.407659 8 7 0 -3.447520 3.818523 0.734484 9 7 0 8.667934 0.997622 -1.656675 10 6 0 -1.573666 -0.217528 -0.146145 11 6 0 -0.893199 -1.575575 0.259535 12 6 0 -1.443134 0.809675 1.014586 13 6 0 -3.058500 -0.466909 -0.481497 14 6 0 -0.817707 -2.546651 -0.933188 15 6 0 0.479841 -1.401612 0.870025 16 6 0 -3.987538 -0.910932 0.464915 17 6 0 -3.547697 -0.259356 -1.777333 18 6 0 2.666004 -0.992339 1.062355 19 6 0 -5.327031 -1.140643 0.184145 20 6 0 -4.884640 -0.475768 -2.111481 21 6 0 -3.105088 2.705782 1.373501 22 6 0 2.426252 -1.373275 2.361515 23 6 0 -5.752017 -0.913008 -1.119112 24 6 0 3.961062 -0.571656 0.497231 25 6 0 -2.625338 3.807700 -0.347627 26 6 0 5.140651 -0.577380 1.264765 27 6 0 4.032738 -0.150667 -0.843103 28 6 0 6.350619 -0.175433 0.717290 29 6 0 5.237970 0.253250 -1.402058 30 6 0 6.408457 0.244218 -0.624147 31 6 0 7.654364 0.659531 -1.193621 32 1 0 -1.532754 -2.017323 1.027994 33 1 0 -0.384679 1.023924 1.175151 34 1 0 -1.874316 0.421583 1.936255 35 1 0 -0.168715 -2.145045 -1.712389 36 1 0 -1.810744 -2.717959 -1.355506 37 1 0 -0.414587 -3.508335 -0.604811 38 1 0 -1.072680 1.231609 -1.347260 39 1 0 -2.850942 0.073988 -2.536571 40 1 0 -6.007273 -1.483033 0.954162 41 1 0 -5.250568 -0.311591 -3.118361 42 1 0 -3.526905 2.336742 2.297524 43 1 0 3.115760 -1.435862 3.190198 44 1 0 -2.626819 4.576619 -1.107722 45 1 0 5.120074 -0.901092 2.299464 46 1 0 3.128094 -0.143953 -1.438690 47 1 0 7.252004 -0.185415 1.319984 48 1 0 5.279251 0.576338 -2.436494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466501 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665479 4.289583 6.325977 0.000000 5 N 5.154503 3.666938 6.246531 2.951384 0.000000 6 N 2.575301 5.346137 8.760569 3.148369 4.820575 7 N 6.013162 4.804013 6.617501 2.799043 1.362831 8 N 7.242629 5.061099 6.487335 4.816525 2.198463 9 N 9.384204 12.887229 15.862258 9.585173 11.098515 10 C 3.910781 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397121 2.406585 3.868619 12 C 3.742043 2.980908 6.412133 2.421872 1.458550 13 C 5.065593 2.381259 4.152928 2.433468 2.951303 14 C 3.921289 4.093945 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270074 1.361533 3.602457 3.753702 3.520575 17 C 6.310340 3.628832 3.625500 2.763266 3.691986 18 C 2.552554 6.282432 10.028670 4.436423 5.691597 19 C 6.573695 2.343142 2.354176 4.888689 4.563269 20 C 7.452814 4.123814 2.364158 4.155896 4.696587 21 C 6.043826 3.891661 6.169461 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188595 5.935273 23 C 7.539001 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662080 11.190163 5.228135 6.633405 25 C 7.157691 5.454477 6.714497 4.048694 2.101158 26 C 4.723068 8.749540 12.494550 6.593812 7.748178 27 C 4.999943 8.098436 11.140215 4.952838 6.723813 28 C 6.100916 10.027617 13.602967 7.517207 8.763922 29 C 6.319804 9.462945 12.364860 6.121699 7.869131 30 C 6.794744 10.355747 13.551145 7.320418 8.824495 31 C 8.222122 11.748174 14.813842 8.545962 10.059204 32 H 2.777827 2.337518 6.100900 3.316668 4.136329 33 H 3.336397 3.898429 7.469127 2.614736 2.077559 34 H 3.494550 2.318494 6.360158 3.368797 2.063774 35 H 4.399908 4.957092 6.961676 2.559200 5.236026 36 H 4.789099 3.900671 5.475132 3.133798 5.219712 37 H 3.803852 4.596726 7.096055 3.870724 5.975625 38 H 5.272809 4.631058 6.426117 0.978401 2.457003 39 H 6.527064 4.507281 4.507533 2.343996 3.879218 40 H 6.968395 2.577447 2.617571 5.860240 5.266692 41 H 8.409084 5.207398 2.604806 4.775309 5.486934 42 H 5.952701 3.520408 6.183571 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236318 6.769762 44 H 8.089648 6.457823 7.224917 4.645728 3.142791 45 H 4.451921 8.718822 12.727471 7.086852 7.985303 46 H 4.934439 7.488803 10.225060 4.035440 6.088489 47 H 6.797087 10.879878 14.592183 8.552201 9.659581 48 H 7.142882 9.942738 12.487376 6.276618 8.179902 6 7 8 9 10 6 N 0.000000 7 N 5.101399 0.000000 8 N 6.975149 2.262437 0.000000 9 N 7.636476 10.689597 12.667255 0.000000 10 C 3.249807 3.008337 4.536138 10.423467 0.000000 11 C 2.506966 4.489780 5.987188 10.085061 1.572228 12 C 3.594118 2.448692 3.626180 10.459668 1.555469 13 C 4.698938 3.474846 4.471563 11.875822 1.542525 14 C 3.052690 5.432882 7.086077 10.151980 2.572105 15 C 1.300024 4.923100 6.533938 8.898617 2.579060 16 C 5.544692 4.371017 4.767812 12.973230 2.584760 17 C 5.536488 3.757054 4.790444 12.280724 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879822 5.300513 5.331863 14.276548 3.879301 20 C 6.874023 4.792005 5.348436 13.640014 3.858987 21 C 6.070810 2.209495 1.328079 12.276148 3.633225 22 C 2.321378 6.534362 8.006447 7.792663 4.860397 23 C 7.429761 5.449906 5.579778 14.555909 4.346145 24 C 2.464456 6.721109 8.614931 5.408936 5.583238 25 C 6.411347 1.326979 1.359067 11.711026 4.165221 26 C 3.758703 7.884855 9.662394 4.843260 6.870387 27 C 2.843820 6.537420 8.613798 4.844121 5.649955 28 C 4.896258 8.738854 10.580903 3.518766 7.971298 29 C 4.232071 7.539931 9.628796 3.519030 6.942430 30 C 5.092865 8.590591 10.571746 2.595952 8.009744 31 C 6.490318 9.718402 11.702505 1.164495 9.328610 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967024 2.749255 4.169528 9.485238 2.168114 34 H 4.085661 3.319475 3.931720 11.152578 2.198919 35 H 2.834877 5.341140 7.232005 9.379010 2.853477 36 H 4.090503 5.570123 7.054976 11.122002 2.787635 37 H 3.281484 6.433137 8.042091 10.193245 3.518983 38 H 3.805241 1.944294 4.082358 9.748336 1.947732 39 H 5.318957 3.593277 5.007719 11.589298 2.725903 40 H 7.606482 6.136588 5.891273 15.110653 4.740153 41 H 7.619197 5.362931 5.929016 14.056147 4.728903 42 H 6.426103 3.239005 2.155242 12.889648 4.038683 43 H 3.364639 7.402655 8.758752 7.761486 5.882707 44 H 7.113781 2.106051 2.154526 11.860945 5.001760 45 H 4.121753 8.287932 9.905937 5.643001 7.159219 46 H 2.464444 5.817099 7.978885 5.660436 4.876745 47 H 5.861644 9.677326 11.439149 3.502132 8.946676 48 H 4.859226 7.683629 9.834805 3.502680 7.269003 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831201 4.512467 17 C 3.595500 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853791 5.853059 20 C 4.771047 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642374 6.243935 4.770236 2.452317 23 C 5.093896 5.107522 2.803675 5.201036 6.559837 24 C 4.962681 5.601880 7.088239 5.365010 3.598152 25 C 5.687582 3.498768 4.298585 6.632359 6.185608 26 C 6.197921 6.732960 8.383777 6.649140 4.749561 27 C 5.245096 5.861608 7.107491 5.410700 4.137964 28 C 7.392079 7.861387 9.489656 7.728626 5.999406 29 C 6.610350 7.126495 8.378394 6.688088 5.526366 30 C 7.576723 8.040689 9.494700 7.752542 6.331650 31 C 8.953669 9.362862 10.795436 9.062197 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764449 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776311 39 H 3.791045 3.890228 2.135176 3.684105 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488171 41 H 5.656368 5.730187 3.432540 5.424088 7.066326 42 H 5.137706 2.884434 3.975277 6.451727 5.662778 43 H 4.967903 5.528041 7.248566 5.805888 3.511758 44 H 6.536384 4.482763 5.100557 7.351484 7.021542 45 H 6.385584 6.903140 8.649355 6.958099 4.881145 46 H 4.593943 5.274856 6.268530 4.647348 3.731637 47 H 8.330752 8.757219 10.470485 8.704737 6.895200 48 H 7.070958 7.560084 8.627194 7.013266 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349218 6.861370 4.598542 5.043230 22 C 6.704294 7.352479 1.374921 8.056578 8.617561 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955903 7.851919 1.474285 9.310769 9.222853 25 C 4.978082 4.408599 7.281944 5.662864 5.154001 26 C 9.169235 9.211021 2.517348 10.538376 10.579028 27 C 8.161725 7.638560 2.491415 9.467870 9.012997 28 C 10.367360 10.208175 3.789828 11.729594 11.589788 29 C 9.484246 8.808606 3.773571 10.773960 10.173593 30 C 10.516518 10.035359 4.287111 11.844529 11.413352 31 C 11.863852 11.254832 5.718552 13.177840 12.623707 32 H 2.750840 3.875603 4.322191 3.984618 4.844361 33 H 4.150746 4.513164 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835016 4.175126 5.123617 35 H 4.565863 3.870086 4.130807 5.586939 5.018537 36 H 3.364180 3.039683 5.372624 4.150026 3.879144 37 H 4.544975 4.663373 4.312739 5.510038 5.607842 38 H 4.046092 2.921241 4.972921 5.106102 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831627 7.138665 4.449611 5.403053 43 H 7.626242 8.394176 2.219619 8.966840 9.645516 44 H 5.868386 4.968203 7.983513 6.453460 5.624224 45 H 9.290547 9.600123 2.749768 10.661799 10.942195 46 H 7.405687 6.685371 2.681141 8.666956 8.047774 47 H 11.295345 11.235318 4.663571 12.666282 12.615759 48 H 9.823621 8.890888 4.640233 11.059339 10.223368 21 22 23 24 25 21 C 0.000000 22 C 6.943386 0.000000 23 C 5.129815 8.900040 0.000000 24 C 7.838362 2.544364 9.852563 0.000000 25 C 2.099205 7.726611 5.714578 7.954445 0.000000 26 C 8.875990 3.033854 11.155526 1.407329 9.063075 27 C 8.001325 3.787498 9.818289 1.406721 7.761710 28 C 9.906685 4.420289 12.263368 2.432160 9.877611 29 C 9.128267 4.971501 11.055318 2.432748 8.693535 30 C 10.027833 5.233395 12.225437 2.812985 9.715159 31 C 11.249136 6.641118 13.498499 4.244441 10.784198 32 H 4.989923 4.226914 4.861251 5.705583 6.084156 33 H 3.204467 3.880124 6.150095 4.678773 3.884432 34 H 2.655005 4.679450 5.113997 6.091712 4.152822 35 H 6.455659 4.891439 5.748318 4.940954 6.582761 36 H 6.208041 5.794528 4.341355 6.430629 6.653090 37 H 7.054627 4.629031 5.957213 5.383760 7.647086 38 H 3.702216 5.725640 5.152440 5.656188 3.169583 39 H 4.720126 7.344017 3.376327 7.484931 4.333933 40 H 5.113189 8.550850 2.165306 10.020334 6.412799 41 H 5.821035 9.491564 2.147126 9.899205 5.615813 42 H 1.080712 7.014870 5.213963 8.232222 3.158063 43 H 7.691069 1.079840 9.873247 2.951858 8.542327 44 H 3.144079 8.542269 6.316882 8.513564 1.081195 45 H 9.028856 2.735596 11.396893 2.167921 9.443051 46 H 7.408236 4.055290 8.919079 2.150477 7.064557 47 H 10.753196 5.077763 13.250779 3.414148 10.783681 48 H 9.452393 5.912824 11.209038 3.415005 8.791336 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161178 8.101646 7.543431 8.420628 33 H 5.753389 4.996658 6.856554 6.232987 7.070511 34 H 7.117486 6.553289 8.336178 7.858581 8.671301 35 H 6.285729 4.731322 7.230797 5.922868 7.081811 36 H 7.731093 6.403111 8.795952 7.649485 8.767249 37 H 6.553356 5.577581 7.656643 6.836411 7.786909 38 H 6.978581 5.313206 7.832464 6.386274 7.580584 39 H 8.873556 7.092486 9.763122 8.170052 9.456364 40 H 11.188964 10.286262 12.429136 11.619895 12.634272 41 H 11.280952 9.559418 12.219586 10.643034 11.935782 42 H 9.202458 8.555638 10.313760 9.739141 10.565332 43 H 2.923093 4.331293 4.262426 5.333450 5.311662 44 H 9.619043 8.171105 10.320225 8.979591 10.031937 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388688 3.254060 0.000000 34 H 10.032372 2.624855 1.777951 0.000000 35 H 8.326784 3.063759 4.292656 4.775905 0.000000 36 H 10.050966 2.499848 4.737042 4.549335 1.775347 37 H 9.100866 2.477795 4.869345 4.902252 1.773624 38 H 8.747123 4.050809 2.622791 3.475662 3.514579 39 H 10.606970 4.337893 4.556501 4.591382 3.577391 40 H 13.994423 4.506910 6.160132 4.655470 6.452714 41 H 13.083767 5.824425 6.625309 6.122561 5.582432 42 H 11.833085 4.954415 3.585637 2.555268 6.887907 43 H 6.648870 5.159642 4.729063 5.470223 5.943575 44 H 11.002439 7.017002 4.781248 5.205417 7.182525 45 H 4.589097 6.864599 5.939030 7.127615 6.753789 46 H 4.603559 5.596209 4.531631 6.060874 3.866295 47 H 2.682171 8.978480 7.733201 9.167222 8.252424 48 H 2.681942 8.070513 6.732342 8.385608 6.132747 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842663 0.000000 39 H 3.204979 4.743475 2.432440 0.000000 40 H 4.946763 6.149015 6.084080 4.957010 0.000000 41 H 4.553093 6.318530 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530892 5.380098 4.748424 43 H 6.824781 5.582166 6.726585 8.406965 9.393179 44 H 7.344265 8.397223 3.696189 4.729220 7.238661 45 H 8.043385 6.772369 7.496480 9.374172 11.223473 46 H 5.569969 4.956310 4.421203 6.082904 9.538020 47 H 9.782915 8.574569 8.855648 10.817107 13.327643 48 H 7.892336 7.242887 6.477873 8.146313 11.963411 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538375 7.691190 0.000000 44 H 5.900959 4.174075 9.359447 0.000000 45 H 11.715398 9.233299 2.257579 10.081100 0.000000 46 H 8.547010 8.025095 4.805808 7.450662 4.302910 47 H 13.267597 11.113133 4.708485 11.232179 2.452896 48 H 10.589167 10.151765 6.355259 8.959566 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620737 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2280560050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000655 -0.000003321 -0.000002406 2 9 0.000000438 -0.000002864 -0.000000805 3 9 -0.000000126 0.000000819 -0.000000212 4 8 -0.000000262 0.000001525 0.000000643 5 7 -0.000000355 -0.000001359 0.000003500 6 7 0.000000016 -0.000000151 -0.000001472 7 7 -0.000000322 0.000000324 0.000003848 8 7 -0.000000297 -0.000001756 0.000005805 9 7 -0.000000415 0.000003475 -0.000000003 10 6 -0.000000025 -0.000000120 0.000000069 11 6 0.000000290 -0.000000476 -0.000001774 12 6 0.000000110 -0.000001709 0.000001420 13 6 -0.000000087 0.000000180 0.000000009 14 6 0.000000212 0.000001118 -0.000003123 15 6 0.000000405 -0.000001079 -0.000001875 16 6 0.000000249 -0.000001199 -0.000000479 17 6 -0.000000210 0.000001813 0.000000452 18 6 0.000000278 -0.000001026 -0.000001702 19 6 0.000000227 -0.000001058 -0.000000447 20 6 -0.000000267 0.000002081 0.000000267 21 6 -0.000000309 -0.000002078 0.000004201 22 6 0.000000577 -0.000002830 -0.000001999 23 6 -0.000000077 0.000000612 -0.000000118 24 6 0.000000166 -0.000000087 -0.000001304 25 6 -0.000000825 0.000000216 0.000005726 26 6 0.000000402 -0.000000933 -0.000001452 27 6 -0.000000101 0.000001742 -0.000000864 28 6 0.000000155 0.000000021 -0.000001329 29 6 -0.000000128 0.000002625 -0.000000321 30 6 -0.000000103 0.000001782 -0.000000656 31 6 -0.000000526 0.000002628 -0.000000175 32 1 0.000000473 -0.000001607 -0.000002320 33 1 0.000000047 -0.000001610 0.000001557 34 1 0.000000244 -0.000002854 0.000000989 35 1 0.000000012 0.000002225 -0.000002692 36 1 0.000000177 0.000001515 -0.000003185 37 1 0.000000404 0.000000731 -0.000004476 38 1 -0.000000422 0.000001630 0.000001945 39 1 -0.000000452 0.000002932 0.000000697 40 1 0.000000358 -0.000002179 -0.000000849 41 1 -0.000000498 0.000003352 0.000000573 42 1 0.000000078 -0.000003587 0.000003737 43 1 0.000000766 -0.000003799 -0.000002273 44 1 -0.000000849 0.000001028 0.000006652 45 1 0.000000490 -0.000002326 -0.000001910 46 1 -0.000000254 0.000002352 -0.000000580 47 1 0.000000206 -0.000000709 -0.000001325 48 1 -0.000000528 0.000003991 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000001815 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 0.000000039 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 5.46D-12 DEPred=-2.35D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00054 0.00242 0.00307 0.00327 0.00528 Eigenvalues --- 0.00703 0.00964 0.01398 0.01438 0.01479 Eigenvalues --- 0.01752 0.01780 0.01961 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02144 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02410 Eigenvalues --- 0.02446 0.02686 0.02937 0.03766 0.04600 Eigenvalues --- 0.04836 0.04932 0.05351 0.05503 0.05594 Eigenvalues --- 0.05625 0.05812 0.05895 0.06563 0.07204 Eigenvalues --- 0.07983 0.08264 0.08395 0.09411 0.12565 Eigenvalues --- 0.13844 0.14849 0.15497 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16029 Eigenvalues --- 0.16063 0.16095 0.16119 0.16435 0.17128 Eigenvalues --- 0.17777 0.18932 0.19495 0.20223 0.21981 Eigenvalues --- 0.22429 0.22751 0.23013 0.23951 0.23996 Eigenvalues --- 0.24151 0.24373 0.24882 0.24973 0.25030 Eigenvalues --- 0.25100 0.25612 0.25784 0.26219 0.26460 Eigenvalues --- 0.28047 0.28343 0.28931 0.29336 0.30650 Eigenvalues --- 0.31306 0.31986 0.33205 0.34381 0.34444 Eigenvalues --- 0.34547 0.34700 0.34736 0.34858 0.35153 Eigenvalues --- 0.35390 0.35434 0.35474 0.35540 0.35623 Eigenvalues --- 0.35666 0.35688 0.35840 0.36013 0.36192 Eigenvalues --- 0.36246 0.40716 0.41177 0.41484 0.41702 Eigenvalues --- 0.42136 0.42688 0.44112 0.44438 0.45236 Eigenvalues --- 0.45660 0.46283 0.46389 0.47003 0.47119 Eigenvalues --- 0.47214 0.48240 0.48723 0.49671 0.50841 Eigenvalues --- 0.51280 0.53050 0.53720 0.55385 0.59747 Eigenvalues --- 0.62368 0.63623 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.23737798D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.38036680D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 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=-5.379195D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779744 2.571926 2 9 0 -3.577713 -1.139354 1.743054 3 9 0 -7.049497 -1.127895 -1.420564 4 8 0 -0.882473 0.274244 -1.279850 5 7 0 -2.122194 2.064597 0.712233 6 7 0 1.551516 -1.020710 0.240353 7 7 0 -1.799295 2.770915 -0.407660 8 7 0 -3.447521 3.818522 0.734482 9 7 0 8.667934 0.997621 -1.656675 10 6 0 -1.573666 -0.217529 -0.146145 11 6 0 -0.893199 -1.575575 0.259536 12 6 0 -1.443134 0.809676 1.014585 13 6 0 -3.058500 -0.466909 -0.481497 14 6 0 -0.817707 -2.546652 -0.933187 15 6 0 0.479841 -1.401611 0.870026 16 6 0 -3.987538 -0.910931 0.464915 17 6 0 -3.547697 -0.259357 -1.777333 18 6 0 2.666004 -0.992338 1.062356 19 6 0 -5.327031 -1.140643 0.184145 20 6 0 -4.884640 -0.475769 -2.111481 21 6 0 -3.105089 2.705782 1.373499 22 6 0 2.426252 -1.373274 2.361516 23 6 0 -5.752017 -0.913009 -1.119113 24 6 0 3.961062 -0.571656 0.497231 25 6 0 -2.625339 3.807700 -0.347629 26 6 0 5.140653 -0.577387 1.264763 27 6 0 4.032737 -0.150660 -0.843101 28 6 0 6.350620 -0.175440 0.717287 29 6 0 5.237969 0.253257 -1.402056 30 6 0 6.408457 0.244218 -0.624147 31 6 0 7.654363 0.659531 -1.193621 32 1 0 -1.532754 -2.017322 1.027995 33 1 0 -0.384679 1.023925 1.175150 34 1 0 -1.874316 0.421584 1.936254 35 1 0 -0.168715 -2.145047 -1.712388 36 1 0 -1.810744 -2.717960 -1.355504 37 1 0 -0.414586 -3.508335 -0.604808 38 1 0 -1.072679 1.231608 -1.347260 39 1 0 -2.850941 0.073986 -2.536571 40 1 0 -6.007273 -1.483032 0.954162 41 1 0 -5.250567 -0.311593 -3.118361 42 1 0 -3.526906 2.336742 2.297522 43 1 0 3.115760 -1.435859 3.190199 44 1 0 -2.626820 4.576618 -1.107724 45 1 0 5.120076 -0.901105 2.299460 46 1 0 3.128092 -0.143941 -1.438687 47 1 0 7.252006 -0.185427 1.319980 48 1 0 5.279249 0.576350 -2.436491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466502 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665479 4.289583 6.325977 0.000000 5 N 5.154502 3.666937 6.246530 2.951385 0.000000 6 N 2.575301 5.346137 8.760569 3.148369 4.820575 7 N 6.013162 4.804013 6.617501 2.799044 1.362831 8 N 7.242629 5.061097 6.487334 4.816525 2.198463 9 N 9.384204 12.887229 15.862257 9.585173 11.098515 10 C 3.910781 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397121 2.406585 3.868619 12 C 3.742042 2.980907 6.412133 2.421872 1.458550 13 C 5.065593 2.381258 4.152928 2.433468 2.951302 14 C 3.921288 4.093945 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270074 1.361533 3.602458 3.753702 3.520575 17 C 6.310340 3.628832 3.625500 2.763265 3.691986 18 C 2.552554 6.282432 10.028670 4.436422 5.691597 19 C 6.573695 2.343142 2.354176 4.888689 4.563268 20 C 7.452814 4.123814 2.364158 4.155896 4.696587 21 C 6.043826 3.891659 6.169459 4.229972 1.347023 22 C 1.723889 6.040266 10.205595 5.188595 5.935273 23 C 7.539001 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662080 11.190163 5.228134 6.633405 25 C 7.157691 5.454476 6.714496 4.048695 2.101158 26 C 4.723068 8.749541 12.494551 6.593813 7.748182 27 C 4.999943 8.098435 11.140214 4.952836 6.723809 28 C 6.100916 10.027618 13.602968 7.517208 8.763925 29 C 6.319804 9.462945 12.364859 6.121698 7.869128 30 C 6.794744 10.355747 13.551144 7.320418 8.824495 31 C 8.222121 11.748173 14.813842 8.545961 10.059203 32 H 2.777827 2.337519 6.100900 3.316668 4.136328 33 H 3.336397 3.898429 7.469127 2.614736 2.077559 34 H 3.494549 2.318494 6.360159 3.368797 2.063774 35 H 4.399907 4.957092 6.961676 2.559200 5.236027 36 H 4.789099 3.900671 5.475132 3.133798 5.219712 37 H 3.803852 4.596727 7.096055 3.870724 5.975625 38 H 5.272809 4.631057 6.426117 0.978401 2.457003 39 H 6.527063 4.507280 4.507533 2.343996 3.879218 40 H 6.968395 2.577447 2.617571 5.860239 5.266692 41 H 8.409084 5.207398 2.604806 4.775309 5.486934 42 H 5.952700 3.520406 6.183569 4.903521 2.135513 43 H 2.455644 6.854540 11.166308 6.236318 6.769762 44 H 8.089649 6.457822 7.224916 4.645729 3.142791 45 H 4.451921 8.718824 12.727472 7.086854 7.985310 46 H 4.934439 7.488801 10.225058 4.035435 6.088481 47 H 6.797087 10.879879 14.592184 8.552202 9.659586 48 H 7.142882 9.942736 12.487375 6.276615 8.179896 6 7 8 9 10 6 N 0.000000 7 N 5.101400 0.000000 8 N 6.975149 2.262437 0.000000 9 N 7.636476 10.689597 12.667255 0.000000 10 C 3.249807 3.008337 4.536138 10.423466 0.000000 11 C 2.506966 4.489781 5.987188 10.085061 1.572228 12 C 3.594117 2.448692 3.626180 10.459667 1.555469 13 C 4.698938 3.474846 4.471562 11.875821 1.542525 14 C 3.052690 5.432882 7.086077 10.151979 2.572105 15 C 1.300024 4.923100 6.533938 8.898617 2.579059 16 C 5.544692 4.371017 4.767810 12.973230 2.584760 17 C 5.536487 3.757055 4.790444 12.280724 2.561117 18 C 1.385126 6.021786 7.786338 6.883039 4.476115 19 C 6.879822 5.300513 5.331861 14.276548 3.879301 20 C 6.874023 4.792005 5.348435 13.640013 3.858987 21 C 6.070810 2.209495 1.328079 12.276148 3.633224 22 C 2.321378 6.534362 8.006447 7.792662 4.860397 23 C 7.429761 5.449906 5.579776 14.555908 4.346145 24 C 2.464456 6.721110 8.614932 5.408935 5.583238 25 C 6.411348 1.326980 1.359067 11.711027 4.165222 26 C 3.758703 7.884859 9.662399 4.843259 6.870388 27 C 2.843820 6.537416 8.613794 4.844120 5.649953 28 C 4.896258 8.738858 10.580908 3.518765 7.971299 29 C 4.232072 7.539928 9.628793 3.519029 6.942429 30 C 5.092865 8.590592 10.571747 2.595951 8.009743 31 C 6.490318 9.718402 11.702506 1.164495 9.328610 32 H 3.335617 5.005933 6.148948 10.970477 2.149311 33 H 2.967024 2.749254 4.169528 9.485237 2.168114 34 H 4.085660 3.319476 3.931720 11.152577 2.198919 35 H 2.834877 5.341141 7.232005 9.379009 2.853477 36 H 4.090503 5.570124 7.054975 11.122002 2.787635 37 H 3.281484 6.433138 8.042091 10.193245 3.518983 38 H 3.805241 1.944295 4.082358 9.748335 1.947732 39 H 5.318957 3.593278 5.007719 11.589297 2.725903 40 H 7.606482 6.136587 5.891270 15.110652 4.740153 41 H 7.619196 5.362932 5.929016 14.056146 4.728903 42 H 6.426103 3.239005 2.155242 12.889648 4.038682 43 H 3.364640 7.402655 8.758752 7.761485 5.882707 44 H 7.113782 2.106051 2.154526 11.860945 5.001761 45 H 4.121753 8.287939 9.905946 5.643000 7.159221 46 H 2.464445 5.817091 7.978876 5.660435 4.876741 47 H 5.861644 9.677332 11.439156 3.502132 8.946678 48 H 4.859227 7.683622 9.834798 3.502680 7.269000 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831201 4.512467 17 C 3.595500 3.656067 1.400565 3.660211 4.953213 18 C 3.694943 4.487153 5.952268 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853791 5.853059 20 C 4.771047 4.823756 2.447797 4.713478 6.206788 21 C 4.946047 2.546788 3.675480 6.175838 5.475024 22 C 3.934209 4.642374 6.243935 4.770236 2.452317 23 C 5.093896 5.107522 2.803675 5.201036 6.559837 24 C 4.962681 5.601880 7.088238 5.365010 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197921 6.732962 8.383778 6.649138 4.749561 27 C 5.245096 5.861604 7.107490 5.410702 4.137964 28 C 7.392079 7.861389 9.489657 7.728624 5.999406 29 C 6.610350 7.126492 8.378393 6.688089 5.526366 30 C 7.576723 8.040688 9.494700 7.752542 6.331650 31 C 8.953669 9.362861 10.795435 9.062197 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593014 34 H 2.786147 1.089039 2.835002 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764449 36 H 2.180662 4.265756 2.718090 1.092621 3.454350 37 H 2.170651 4.724993 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776311 39 H 3.791045 3.890228 2.135176 3.684104 4.987625 40 H 5.161863 5.107987 3.433495 5.623609 6.488171 41 H 5.656368 5.730187 3.432540 5.424088 7.066325 42 H 5.137705 2.884434 3.975275 6.451726 5.662778 43 H 4.967903 5.528041 7.248566 5.805888 3.511758 44 H 6.536384 4.482763 5.100556 7.351485 7.021543 45 H 6.385584 6.903144 8.649356 6.958096 4.881145 46 H 4.593944 5.274849 6.268528 4.647352 3.731638 47 H 8.330751 8.757223 10.470486 8.704735 6.895200 48 H 7.070958 7.560079 8.627192 7.013269 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871038 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832083 4.349218 6.861371 4.598540 5.043229 22 C 6.704294 7.352479 1.374921 8.056578 8.617561 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955903 7.851918 1.474285 9.310769 9.222852 25 C 4.978081 4.408599 7.281945 5.662863 5.154001 26 C 9.169235 9.211021 2.517348 10.538377 10.579028 27 C 8.161724 7.638559 2.491415 9.467869 9.012996 28 C 10.367360 10.208176 3.789828 11.729595 11.589788 29 C 9.484245 8.808605 3.773571 10.773959 10.173592 30 C 10.516518 10.035359 4.287111 11.844528 11.413351 31 C 11.863851 11.254831 5.718552 13.177839 12.623707 32 H 2.750841 3.875603 4.322191 3.984618 4.844361 33 H 4.150746 4.513164 3.658511 5.485825 5.770673 34 H 2.899335 4.129724 4.835015 4.175126 5.123618 35 H 4.565863 3.870086 4.130807 5.586939 5.018537 36 H 3.364181 3.039683 5.372624 4.150026 3.879144 37 H 4.544975 4.663373 4.312738 5.510038 5.607842 38 H 4.046092 2.921241 4.972920 5.106102 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687820 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757394 4.831626 7.138665 4.449609 5.403052 43 H 7.626242 8.394176 2.219619 8.966840 9.645516 44 H 5.868385 4.968204 7.983514 6.453459 5.624224 45 H 9.290549 9.600124 2.749768 10.661800 10.942196 46 H 7.405685 6.685369 2.681141 8.666954 8.047772 47 H 11.295346 11.235319 4.663571 12.666283 12.615760 48 H 9.823620 8.890886 4.640233 11.059338 10.223366 21 22 23 24 25 21 C 0.000000 22 C 6.943386 0.000000 23 C 5.129814 8.900040 0.000000 24 C 7.838362 2.544364 9.852562 0.000000 25 C 2.099205 7.726611 5.714577 7.954446 0.000000 26 C 8.875994 3.033855 11.155526 1.407329 9.063080 27 C 8.001321 3.787498 9.818288 1.406721 7.761706 28 C 9.906689 4.420289 12.263368 2.432160 9.877616 29 C 9.128264 4.971501 11.055317 2.432748 8.693532 30 C 10.027834 5.233395 12.225437 2.812985 9.715160 31 C 11.249136 6.641117 13.498499 4.244441 10.784199 32 H 4.989922 4.226914 4.861251 5.705583 6.084156 33 H 3.204468 3.880124 6.150095 4.678773 3.884432 34 H 2.655005 4.679450 5.113998 6.091711 4.152822 35 H 6.455659 4.891439 5.748318 4.940954 6.582762 36 H 6.208040 5.794528 4.341355 6.430629 6.653090 37 H 7.054626 4.629031 5.957214 5.383760 7.647086 38 H 3.702217 5.725640 5.152440 5.656187 3.169584 39 H 4.720126 7.344017 3.376327 7.484931 4.333934 40 H 5.113187 8.550851 2.165306 10.020334 6.412798 41 H 5.821034 9.491563 2.147126 9.899204 5.615813 42 H 1.080712 7.014870 5.213961 8.232222 3.158063 43 H 7.691069 1.079840 9.873247 2.951858 8.542327 44 H 3.144079 8.542270 6.316881 8.513565 1.081195 45 H 9.028864 2.735596 11.396894 2.167921 9.443060 46 H 7.408229 4.055290 8.919077 2.150478 7.064548 47 H 10.753202 5.077763 13.250780 3.414148 10.783688 48 H 9.452387 5.912824 11.209037 3.415005 8.791329 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727660 2.459369 2.459159 1.431457 32 H 6.831093 6.161178 8.101646 7.543432 8.420628 33 H 5.753392 4.996654 6.856557 6.232984 7.070510 34 H 7.117488 6.553286 8.336180 7.858578 8.671300 35 H 6.285727 4.731324 7.230795 5.922870 7.081811 36 H 7.731091 6.403113 8.795950 7.649487 8.767249 37 H 6.553353 5.577584 7.656641 6.836414 7.786909 38 H 6.978583 5.313202 7.832466 6.386271 7.580583 39 H 8.873556 7.092484 9.763122 8.170051 9.456363 40 H 11.188965 10.286262 12.429137 11.619894 12.634272 41 H 11.280952 9.559417 12.219586 10.643033 11.935782 42 H 9.202462 8.555634 10.313763 9.739138 10.565332 43 H 2.923093 4.331293 4.262426 5.333450 5.311662 44 H 9.619048 8.171101 10.320230 8.979587 10.031938 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388687 3.254061 0.000000 34 H 10.032371 2.624855 1.777951 0.000000 35 H 8.326783 3.063759 4.292656 4.775904 0.000000 36 H 10.050965 2.499848 4.737042 4.549335 1.775347 37 H 9.100866 2.477795 4.869345 4.902252 1.773624 38 H 8.747123 4.050809 2.622790 3.475662 3.514579 39 H 10.606969 4.337893 4.556501 4.591382 3.577391 40 H 13.994423 4.506910 6.160132 4.655471 6.452714 41 H 13.083766 5.824425 6.625309 6.122562 5.582432 42 H 11.833085 4.954413 3.585637 2.555268 6.887906 43 H 6.648870 5.159642 4.729063 5.470222 5.943575 44 H 11.002440 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864599 5.939036 7.127619 6.753786 46 H 4.603559 5.596210 4.531624 6.060869 3.866299 47 H 2.682170 8.978480 7.733205 9.167224 8.252421 48 H 2.681942 8.070513 6.732336 8.385603 6.132751 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017946 4.842663 0.000000 39 H 3.204979 4.743475 2.432440 0.000000 40 H 4.946763 6.149015 6.084080 4.957010 0.000000 41 H 4.553093 6.318530 4.793017 2.499071 4.304686 42 H 6.468371 7.230143 4.530892 5.380097 4.748422 43 H 6.824781 5.582167 6.726585 8.406964 9.393180 44 H 7.344266 8.397224 3.696190 4.729221 7.238660 45 H 8.043382 6.772364 7.496483 9.374173 11.223475 46 H 5.569972 4.956316 4.421196 6.082901 9.538018 47 H 9.782912 8.574565 8.855651 10.817108 13.327644 48 H 7.892339 7.242891 6.477868 8.146311 11.963409 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538375 7.691189 0.000000 44 H 5.900959 4.174074 9.359447 0.000000 45 H 11.715399 9.233307 2.257579 10.081109 0.000000 46 H 8.547008 8.025088 4.805808 7.450653 4.302910 47 H 13.267597 11.113139 4.708485 11.232187 2.452896 48 H 10.589165 10.151759 6.355259 8.959558 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620737 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2281174012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2236 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1536 417. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000682 -0.000003336 -0.000002346 2 9 0.000000445 -0.000002868 -0.000000783 3 9 -0.000000081 0.000000829 -0.000000200 4 8 -0.000000258 0.000001561 0.000000632 5 7 -0.000000218 -0.000001289 0.000003247 6 7 0.000000226 -0.000000107 -0.000001476 7 7 -0.000000478 0.000000247 0.000004085 8 7 -0.000000468 -0.000001495 0.000005787 9 7 -0.000000514 0.000003443 0.000000042 10 6 -0.000000015 -0.000000044 0.000000106 11 6 0.000000254 -0.000000492 -0.000001829 12 6 0.000000048 -0.000001573 0.000001448 13 6 -0.000000023 0.000000162 0.000000015 14 6 0.000000205 0.000001094 -0.000003126 15 6 0.000000361 -0.000001093 -0.000001826 16 6 0.000000200 -0.000001234 -0.000000430 17 6 -0.000000273 0.000001822 0.000000369 18 6 0.000000329 -0.000001030 -0.000001644 19 6 0.000000179 -0.000001053 -0.000000505 20 6 -0.000000296 0.000002067 0.000000305 21 6 -0.000000159 -0.000002292 0.000004207 22 6 0.000000594 -0.000002787 -0.000002144 23 6 -0.000000051 0.000000617 -0.000000128 24 6 0.000000145 -0.000000100 -0.000001287 25 6 -0.000000630 0.000000041 0.000005647 26 6 0.000000213 -0.000000949 -0.000001491 27 6 -0.000000177 0.000001669 -0.000000699 28 6 0.000000103 -0.000000083 -0.000000989 29 6 -0.000000444 0.000002607 -0.000000501 30 6 -0.000000234 0.000001734 -0.000000583 31 6 0.000000045 0.000002819 -0.000000439 32 1 0.000000455 -0.000001613 -0.000002305 33 1 0.000000023 -0.000001639 0.000001549 34 1 0.000000250 -0.000002870 0.000001003 35 1 0.000000024 0.000002236 -0.000002704 36 1 0.000000163 0.000001515 -0.000003189 37 1 0.000000408 0.000000722 -0.000004473 38 1 -0.000000415 0.000001613 0.000001936 39 1 -0.000000452 0.000002933 0.000000696 40 1 0.000000367 -0.000002177 -0.000000847 41 1 -0.000000486 0.000003352 0.000000589 42 1 0.000000017 -0.000003607 0.000003838 43 1 0.000000717 -0.000003800 -0.000002318 44 1 -0.000000872 0.000001073 0.000006638 45 1 0.000000516 -0.000002296 -0.000001945 46 1 -0.000000211 0.000002349 -0.000000587 47 1 0.000000269 -0.000000682 -0.000001321 48 1 -0.000000485 0.000004005 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001814 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 0.000000031 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00242 0.00319 0.00329 0.00535 Eigenvalues --- 0.00703 0.00964 0.01401 0.01434 0.01476 Eigenvalues --- 0.01752 0.01774 0.01959 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02152 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02280 0.02411 Eigenvalues --- 0.02446 0.02689 0.02938 0.03763 0.04630 Eigenvalues --- 0.04832 0.04929 0.05355 0.05505 0.05611 Eigenvalues --- 0.05626 0.05822 0.05888 0.06562 0.07212 Eigenvalues --- 0.07949 0.08263 0.08393 0.09412 0.12610 Eigenvalues --- 0.13792 0.14910 0.15529 0.15990 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16029 Eigenvalues --- 0.16058 0.16096 0.16121 0.16432 0.17119 Eigenvalues --- 0.17782 0.18952 0.19537 0.20215 0.21983 Eigenvalues --- 0.22432 0.22758 0.23073 0.23992 0.24004 Eigenvalues --- 0.24150 0.24374 0.24883 0.24973 0.25034 Eigenvalues --- 0.25100 0.25619 0.25783 0.26225 0.26466 Eigenvalues --- 0.28052 0.28325 0.28930 0.29353 0.30671 Eigenvalues --- 0.31332 0.31941 0.32988 0.34395 0.34446 Eigenvalues --- 0.34547 0.34694 0.34738 0.34861 0.35149 Eigenvalues --- 0.35391 0.35434 0.35468 0.35540 0.35625 Eigenvalues --- 0.35667 0.35692 0.35833 0.36013 0.36171 Eigenvalues --- 0.36219 0.40801 0.41280 0.41494 0.41620 Eigenvalues --- 0.42131 0.42692 0.44112 0.44330 0.45249 Eigenvalues --- 0.45677 0.46285 0.46414 0.46978 0.47122 Eigenvalues --- 0.47210 0.48242 0.48705 0.49653 0.50975 Eigenvalues --- 0.51282 0.53065 0.53718 0.55411 0.59737 Eigenvalues --- 0.62318 0.63537 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.12196857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.17720245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 -0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 -0.00000 0.00000 -0.00000 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-0.98753 D11 1.10367 0.00000 0.00000 -0.00000 -0.00000 1.10366 D12 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D13 2.13355 0.00000 0.00000 -0.00001 -0.00001 2.13354 D14 -2.05845 0.00000 0.00000 -0.00001 -0.00001 -2.05845 D15 -0.00291 -0.00000 0.00000 -0.00001 -0.00001 -0.00292 D16 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D17 -3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D18 -3.12539 -0.00000 0.00000 0.00000 0.00000 -3.12539 D19 0.02222 -0.00000 0.00000 0.00000 0.00000 0.02223 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11143 -0.00000 0.00000 -0.00001 -0.00001 -3.11144 D22 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D23 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D26 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D27 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92767 -0.00000 0.00000 -0.00000 -0.00000 -0.92768 D31 1.24890 0.00000 0.00000 -0.00000 -0.00000 1.24890 D32 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D33 -2.99534 -0.00000 0.00000 -0.00000 -0.00000 -2.99534 D34 -0.81876 0.00000 0.00000 -0.00000 -0.00000 -0.81877 D35 1.22821 -0.00000 0.00000 -0.00000 -0.00000 1.22821 D36 1.16661 -0.00000 0.00000 -0.00000 -0.00000 1.16661 D37 -2.94000 0.00000 0.00000 -0.00000 -0.00000 -2.94000 D38 -0.89302 -0.00000 0.00000 -0.00000 -0.00000 -0.89302 D39 1.14737 0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 0.00000 0.00000 0.00000 0.00000 -0.93907 D41 -3.03926 0.00000 0.00000 0.00000 0.00000 -3.03925 D42 -3.08890 -0.00000 0.00000 -0.00000 -0.00000 -3.08890 D43 1.10785 -0.00000 0.00000 0.00000 0.00000 1.10785 D44 -0.99234 0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 0.00000 0.00000 -0.97831 D46 -3.06475 -0.00000 0.00000 0.00000 0.00000 -3.06475 D47 1.11824 0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10265 D49 0.04331 -0.00000 0.00000 -0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 0.00000 -0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 0.00000 -0.00000 -0.00000 -2.01389 D52 -0.99260 0.00000 0.00000 -0.00000 -0.00000 -0.99260 D53 2.15335 0.00000 0.00000 -0.00000 -0.00000 2.15335 D54 1.12847 -0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 -0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08209 0.00000 0.00000 -0.00000 -0.00000 -1.08209 D58 3.09580 0.00000 0.00000 -0.00000 -0.00000 3.09580 D59 1.00949 0.00000 0.00000 -0.00000 -0.00000 1.00949 D60 -3.12118 -0.00000 0.00000 -0.00000 -0.00000 -3.12118 D61 1.05671 -0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96115 -0.00000 0.00000 -0.00002 -0.00002 1.96113 D64 -1.22129 -0.00000 0.00000 -0.00001 -0.00001 -1.22131 D65 -2.13086 -0.00000 0.00000 -0.00002 -0.00002 -2.13088 D66 0.96989 -0.00000 0.00000 -0.00001 -0.00001 0.96988 D67 -0.07571 -0.00000 0.00000 -0.00002 -0.00002 -0.07573 D68 3.02504 -0.00000 0.00000 -0.00001 -0.00001 3.02503 D69 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D71 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D72 -0.00473 -0.00000 0.00000 0.00000 0.00000 -0.00473 D73 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 -0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14028 -0.00000 0.00000 -0.00002 -0.00002 -3.14030 D87 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D88 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D89 -3.09250 -0.00000 0.00000 -0.00013 -0.00013 -3.09263 D90 0.04962 -0.00000 0.00000 -0.00013 -0.00013 0.04949 D91 0.05045 -0.00000 0.00000 -0.00014 -0.00014 0.05031 D92 -3.09062 -0.00000 0.00000 -0.00014 -0.00014 -3.09075 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13922 0.00000 0.00000 -0.00001 -0.00001 -3.13923 D102 0.00597 -0.00000 0.00000 -0.00002 -0.00002 0.00596 D103 0.00185 0.00000 0.00000 -0.00001 -0.00001 0.00184 D104 -3.13614 -0.00000 0.00000 -0.00002 -0.00002 -3.13615 D105 3.13971 0.00000 0.00000 0.00001 0.00001 3.13972 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 0.00001 0.00001 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13695 0.00000 0.00000 0.00001 0.00001 3.13697 D112 -0.00288 0.00000 0.00000 0.00001 0.00001 -0.00287 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D114 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00001 0.00001 3.13968 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000547 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.979234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764232 -1.779742 2.571910 2 9 0 -3.577711 -1.139386 1.743039 3 9 0 -7.049495 -1.127883 -1.420581 4 8 0 -0.882475 0.274273 -1.279839 5 7 0 -2.122205 2.064591 0.712271 6 7 0 1.551520 -1.020709 0.240339 7 7 0 -1.799307 2.770927 -0.407610 8 7 0 -3.447543 3.818507 0.734543 9 7 0 8.667954 0.997570 -1.656687 10 6 0 -1.573668 -0.217520 -0.146143 11 6 0 -0.893196 -1.575570 0.259517 12 6 0 -1.443140 0.809667 1.014604 13 6 0 -3.058500 -0.466900 -0.481500 14 6 0 -0.817703 -2.546629 -0.933220 15 6 0 0.479844 -1.401611 0.870008 16 6 0 -3.987537 -0.910942 0.464904 17 6 0 -3.547697 -0.259326 -1.777333 18 6 0 2.666005 -0.992334 1.062346 19 6 0 -5.327029 -1.140653 0.184129 20 6 0 -4.884639 -0.475737 -2.111485 21 6 0 -3.105105 2.705759 1.373544 22 6 0 2.426250 -1.373271 2.361504 23 6 0 -5.752016 -0.912997 -1.119124 24 6 0 3.961066 -0.571656 0.497223 25 6 0 -2.625357 3.807706 -0.347565 26 6 0 5.140627 -0.577242 1.264802 27 6 0 4.032775 -0.150814 -0.843155 28 6 0 6.350598 -0.175308 0.717326 29 6 0 5.238011 0.253089 -1.402111 30 6 0 6.408470 0.244192 -0.624157 31 6 0 7.654380 0.659491 -1.193632 32 1 0 -1.532749 -2.017331 1.027970 33 1 0 -0.384686 1.023917 1.175172 34 1 0 -1.874320 0.421560 1.936268 35 1 0 -0.168714 -2.145011 -1.712417 36 1 0 -1.810740 -2.717934 -1.355538 37 1 0 -0.414578 -3.508316 -0.604857 38 1 0 -1.072685 1.231637 -1.347235 39 1 0 -2.850944 0.074033 -2.536565 40 1 0 -6.007271 -1.483058 0.954140 41 1 0 -5.250567 -0.311544 -3.118362 42 1 0 -3.526922 2.336702 2.297560 43 1 0 3.115755 -1.435868 3.190188 44 1 0 -2.626841 4.576636 -1.107648 45 1 0 5.120024 -0.900825 2.299541 46 1 0 3.128153 -0.144205 -1.438776 47 1 0 7.251960 -0.185181 1.320056 48 1 0 5.279316 0.576061 -2.436583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466493 0.000000 3 F 8.798820 4.697010 0.000000 4 O 4.665468 4.289582 6.325977 0.000000 5 N 5.154480 3.666939 6.246529 2.951384 0.000000 6 N 2.575302 5.346140 8.760571 3.148373 4.820586 7 N 6.013141 4.804015 6.617499 2.799043 1.362831 8 N 7.242607 5.061097 6.487325 4.816524 2.198463 9 N 9.384205 12.887243 15.862266 9.585190 11.098559 10 C 3.910771 2.904313 5.695405 1.415935 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868620 12 C 3.742022 2.980909 6.412132 2.421871 1.458550 13 C 5.065585 2.381258 4.152928 2.433468 2.951302 14 C 3.921298 4.093939 6.409804 2.842856 5.066825 15 C 1.766445 4.158689 7.874812 3.047350 4.337060 16 C 5.270066 1.361533 3.602458 3.753701 3.520575 17 C 6.310334 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282433 10.028671 4.436421 5.691599 19 C 6.573690 2.343142 2.354176 4.888689 4.563269 20 C 7.452809 4.123814 2.364158 4.155896 4.696585 21 C 6.043804 3.891660 6.169453 4.229970 1.347023 22 C 1.723888 6.040261 10.205592 5.188587 5.935259 23 C 7.538997 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228138 6.633417 25 C 7.157669 5.454477 6.714491 4.048693 2.101158 26 C 4.723068 8.749522 12.494541 6.593787 7.748116 27 C 4.999944 8.098467 11.140232 4.952885 6.723923 28 C 6.100916 10.027605 13.602961 7.517190 8.763879 29 C 6.319805 9.462975 12.364878 6.121744 7.869239 30 C 6.794746 10.355757 13.551151 7.320430 8.824528 31 C 8.222123 11.748186 14.813850 8.545977 10.059244 32 H 2.777827 2.337516 6.100902 3.316668 4.136328 33 H 3.336374 3.898431 7.469126 2.614734 2.077559 34 H 3.494528 2.318497 6.360160 3.368797 2.063775 35 H 4.399917 4.957088 6.961671 2.559202 5.236028 36 H 4.789106 3.900664 5.475129 3.133801 5.219712 37 H 3.803868 4.596722 7.096054 3.870724 5.975626 38 H 5.272795 4.631058 6.426116 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343998 3.879216 40 H 6.968389 2.577447 2.617571 5.860239 5.266692 41 H 8.409079 5.207397 2.604806 4.775309 5.486931 42 H 5.952678 3.520406 6.183562 4.903519 2.135513 43 H 2.455642 6.854534 11.166305 6.236311 6.769750 44 H 8.089627 6.457823 7.224911 4.645728 3.142791 45 H 4.451921 8.718785 12.727453 7.086805 7.985173 46 H 4.934441 7.488855 10.225090 4.035532 6.088681 47 H 6.797086 10.879853 14.592169 8.552169 9.659495 48 H 7.142884 9.942783 12.487404 6.276687 8.180068 6 7 8 9 10 6 N 0.000000 7 N 5.101410 0.000000 8 N 6.975162 2.262437 0.000000 9 N 7.636477 10.689646 12.667317 0.000000 10 C 3.249813 3.008337 4.536136 10.423483 0.000000 11 C 2.506966 4.489781 5.987187 10.085062 1.572229 12 C 3.594128 2.448692 3.626180 10.459700 1.555469 13 C 4.698941 3.474845 4.471557 11.875835 1.542525 14 C 3.052686 5.432883 7.086074 10.151967 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371017 4.767807 12.973242 2.584759 17 C 5.536490 3.757052 4.790435 12.280736 2.561117 18 C 1.385127 6.021787 7.786341 6.883041 4.476115 19 C 6.879825 5.300513 5.331857 14.276559 3.879301 20 C 6.874025 4.792003 5.348425 13.640024 3.858986 21 C 6.070822 2.209495 1.328079 12.276202 3.633223 22 C 2.321377 6.534348 8.006435 7.792665 4.860391 23 C 7.429763 5.449904 5.579768 14.555918 4.346145 24 C 2.464456 6.721122 8.614948 5.408937 5.583243 25 C 6.411359 1.326979 1.359068 11.711086 4.165221 26 C 3.758706 7.884788 9.662321 4.843260 6.870365 27 C 2.843818 6.537542 8.613930 4.844121 5.649998 28 C 4.896261 8.738807 10.580852 3.518766 7.971283 29 C 4.232070 7.540052 9.628932 3.519030 6.942470 30 C 5.092866 8.590628 10.571792 2.595952 8.009756 31 C 6.490319 9.718446 11.702561 1.164495 9.328625 32 H 3.335617 5.005932 6.148946 10.970477 2.149311 33 H 2.967036 2.749254 4.169530 9.485273 2.168113 34 H 4.085670 3.319475 3.931720 11.152607 2.198920 35 H 2.834875 5.341142 7.232004 9.378999 2.853477 36 H 4.090500 5.570125 7.054972 11.121991 2.787635 37 H 3.281476 6.433138 8.042089 10.193220 3.518984 38 H 3.805248 1.944295 4.082357 9.748364 1.947732 39 H 5.318961 3.593275 5.007710 11.589310 2.725904 40 H 7.606484 6.136588 5.891267 15.110663 4.740152 41 H 7.619198 5.362928 5.929004 14.056155 4.728902 42 H 6.426114 3.239005 2.155242 12.889699 4.038680 43 H 3.364640 7.402643 8.758740 7.761490 5.882701 44 H 7.113793 2.106051 2.154526 11.861009 5.001760 45 H 4.121760 8.287797 9.905782 5.643000 7.159175 46 H 2.464439 5.817315 7.979108 5.660435 4.876822 47 H 5.861647 9.677233 11.439043 3.502133 8.946647 48 H 4.859223 7.683819 9.835017 3.502681 7.269063 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952268 4.305152 2.232443 19 C 4.455750 4.424707 2.458298 4.853788 5.853059 20 C 4.771048 4.823755 2.447797 4.713478 6.206788 21 C 4.946046 2.546788 3.675476 6.175836 5.475025 22 C 3.934208 4.642363 6.243930 4.770242 2.452317 23 C 5.093897 5.107522 2.803675 5.201034 6.559837 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687582 3.498769 4.298582 6.632358 6.185607 26 C 6.197926 6.732912 8.383760 6.649172 4.749563 27 C 5.245093 5.861692 7.107523 5.410654 4.137963 28 C 7.392083 7.861355 9.489644 7.728649 5.999408 29 C 6.610348 7.126575 8.378425 6.688045 5.526365 30 C 7.576724 8.040714 9.494710 7.752534 6.331651 31 C 8.953670 9.362891 10.795448 9.062186 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786149 1.089039 2.835004 4.261519 3.162744 35 H 2.176617 4.217929 3.561191 1.090703 2.764452 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170650 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752814 3.809426 3.776309 39 H 3.791047 3.890228 2.135176 3.684108 4.987626 40 H 5.161862 5.107987 3.433495 5.623604 6.488171 41 H 5.656369 5.730186 3.432540 5.424088 7.066325 42 H 5.137704 2.884434 3.975271 6.451723 5.662778 43 H 4.967901 5.528030 7.248560 5.805892 3.511757 44 H 6.536384 4.482763 5.100554 7.351484 7.021542 45 H 6.385593 6.903040 8.649320 6.958162 4.881150 46 H 4.593937 5.275004 6.268587 4.647258 3.731635 47 H 8.330756 8.757156 10.470462 8.704778 6.895202 48 H 7.070953 7.560204 8.627242 7.013197 6.154646 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680807 6.871038 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832080 4.349211 6.861374 4.598536 5.043221 22 C 6.704290 7.352475 1.374921 8.056575 8.617557 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222855 25 C 4.978080 4.408593 7.281946 5.662860 5.153994 26 C 9.169219 9.211006 2.517349 10.538364 10.579016 27 C 8.161753 7.638587 2.491415 9.467894 9.013019 28 C 10.367349 10.208165 3.789829 11.729585 11.589780 29 C 9.484274 8.808633 3.773571 10.773984 10.173615 30 C 10.516528 10.035368 4.287112 11.844537 11.413359 31 C 11.863863 11.254842 5.718553 13.177850 12.623716 32 H 2.750840 3.875606 4.322191 3.984619 4.844363 33 H 4.150747 4.513162 3.658512 5.485826 5.770672 34 H 2.899338 4.129724 4.835017 4.175129 5.123618 35 H 4.565859 3.870084 4.130811 5.586934 5.018534 36 H 3.364175 3.039685 5.372625 4.150021 3.879144 37 H 4.544972 4.663375 4.312740 5.510036 5.607843 38 H 4.046091 2.921239 4.972920 5.106102 4.246198 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757391 4.831619 7.138668 4.449604 5.403044 43 H 7.626237 8.394171 2.219620 8.966836 9.645512 44 H 5.868384 4.968198 7.983515 6.453457 5.624217 45 H 9.290515 9.600094 2.749770 10.661773 10.942172 46 H 7.405736 6.685420 2.681141 8.666996 8.047812 47 H 11.295323 11.235298 4.663571 12.666263 12.615742 48 H 9.823664 8.890931 4.640233 11.059376 10.223402 21 22 23 24 25 21 C 0.000000 22 C 6.943374 0.000000 23 C 5.129808 8.900037 0.000000 24 C 7.838377 2.544365 9.852565 0.000000 25 C 2.099205 7.726598 5.714572 7.954460 0.000000 26 C 8.875924 3.033853 11.155515 1.407329 9.063002 27 C 8.001443 3.787501 9.818310 1.406721 7.761843 28 C 9.906639 4.420289 12.263360 2.432161 9.877559 29 C 9.128386 4.971504 11.055339 2.432748 8.693671 30 C 10.027873 5.233396 12.225444 2.812986 9.715203 31 C 11.249184 6.641120 13.498508 4.244442 10.784252 32 H 4.989920 4.226914 4.861252 5.705582 6.084155 33 H 3.204469 3.880110 6.150094 4.678785 3.884432 34 H 2.655006 4.679439 5.113999 6.091720 4.152823 35 H 6.455658 4.891447 5.748314 4.940955 6.582762 36 H 6.208036 5.794532 4.341352 6.430628 6.653089 37 H 7.054624 4.629041 5.957213 5.383754 7.647085 38 H 3.702216 5.725630 5.152439 5.656195 3.169583 39 H 4.720120 7.344014 3.376327 7.484935 4.333927 40 H 5.113184 8.550847 2.165306 10.020337 6.412797 41 H 5.821026 9.491560 2.147126 9.899206 5.615804 42 H 1.080712 7.014859 5.213954 8.232236 3.158063 43 H 7.691058 1.079840 9.873243 2.951859 8.542314 44 H 3.144079 8.542256 6.316877 8.513579 1.081195 45 H 9.028714 2.735592 11.396871 2.167922 9.442900 46 H 7.408437 4.055294 8.919115 2.150477 7.064787 47 H 10.753102 5.077761 13.250763 3.414148 10.783575 48 H 9.452577 5.912827 11.209071 3.415005 8.791552 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831098 6.161173 8.101649 7.543427 8.420628 33 H 5.753332 4.996758 6.856517 6.233080 7.070539 34 H 7.117440 6.553363 8.336148 7.858652 8.671323 35 H 6.285765 4.731273 7.230824 5.922824 7.081804 36 H 7.731123 6.403070 8.795974 7.649447 8.767242 37 H 6.553406 5.577504 7.656679 6.836340 7.786891 38 H 6.978541 5.313285 7.832436 6.386349 7.580605 39 H 8.873542 7.092515 9.763112 8.170081 9.456373 40 H 11.188952 10.286285 12.429128 11.619917 12.634280 41 H 11.280941 9.559437 12.219579 10.643053 11.935788 42 H 9.202394 8.555749 10.313716 9.739253 10.565370 43 H 2.923090 4.331298 4.262426 5.333457 5.311666 44 H 9.618967 8.171244 10.320170 8.979736 10.031983 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877357 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388720 3.254060 0.000000 34 H 10.032398 2.624855 1.777951 0.000000 35 H 8.326774 3.063759 4.292659 4.775906 0.000000 36 H 10.050956 2.499847 4.737043 4.549335 1.775347 37 H 9.100844 2.477795 4.869346 4.902253 1.773623 38 H 8.747149 4.050809 2.622789 3.475663 3.514581 39 H 10.606982 4.337897 4.556500 4.591383 3.577392 40 H 13.994433 4.506910 6.160133 4.655473 6.452709 41 H 13.083774 5.824427 6.625306 6.122562 5.582429 42 H 11.833131 4.954410 3.585639 2.555268 6.887904 43 H 6.648874 5.159640 4.729051 5.470211 5.943582 44 H 11.002496 7.017001 4.781249 5.205418 7.182526 45 H 4.589097 6.864610 5.938911 7.127518 6.753855 46 H 4.603559 5.596200 4.531806 6.061002 3.866191 47 H 2.682171 8.978486 7.733128 9.167161 8.252468 48 H 2.681943 8.070505 6.732479 8.385715 6.132673 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017949 4.842663 0.000000 39 H 3.204985 4.743479 2.432438 0.000000 40 H 4.946756 6.149012 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793015 2.499070 4.304686 42 H 6.468365 7.230141 4.530891 5.380091 4.748418 43 H 6.824784 5.582174 6.726576 8.406961 9.393175 44 H 7.344265 8.397223 3.696190 4.729214 7.238659 45 H 8.043443 6.772471 7.496400 9.374145 11.223448 46 H 5.569890 4.956169 4.421353 6.082956 9.538057 47 H 9.782954 8.574633 8.855594 10.817087 13.327625 48 H 7.892272 7.242775 6.477992 8.146358 11.963445 41 42 43 44 45 41 H 0.000000 42 H 6.270277 0.000000 43 H 10.538371 7.691178 0.000000 44 H 5.900950 4.174074 9.359434 0.000000 45 H 11.715378 9.233161 2.257569 10.080944 0.000000 46 H 8.547043 8.025280 4.805816 7.450902 4.302911 47 H 13.267581 11.113042 4.708482 11.232068 2.452894 48 H 10.589197 10.151936 6.355267 8.959799 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690340 0.0620734 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277283320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2343 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3584. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2931 1155. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 5 cycles NFock= 5 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 0.000000648 -0.000003501 -0.000002509 2 9 0.000000395 -0.000002851 -0.000000831 3 9 -0.000000108 0.000000822 -0.000000188 4 8 -0.000000226 0.000001493 0.000000501 5 7 -0.000000482 -0.000001330 0.000003221 6 7 0.000000194 -0.000000225 -0.000001405 7 7 -0.000000262 0.000000354 0.000003942 8 7 -0.000000352 -0.000001570 0.000005726 9 7 -0.000000462 0.000003464 0.000000041 10 6 0.000000147 -0.000000075 0.000000277 11 6 0.000000135 -0.000000366 -0.000001821 12 6 0.000000106 -0.000001487 0.000001398 13 6 -0.000000147 0.000000190 -0.000000267 14 6 0.000000259 0.000000930 -0.000003282 15 6 0.000000405 -0.000000896 -0.000001721 16 6 0.000000110 -0.000001303 -0.000000232 17 6 -0.000000291 0.000001829 0.000000371 18 6 0.000000198 -0.000001126 -0.000001649 19 6 0.000000267 -0.000001036 -0.000000420 20 6 -0.000000370 0.000002020 0.000000372 21 6 -0.000000055 -0.000002301 0.000004358 22 6 0.000000629 -0.000002653 -0.000001978 23 6 0.000000027 0.000000669 -0.000000290 24 6 0.000000293 -0.000000118 -0.000001275 25 6 -0.000000803 0.000000021 0.000005768 26 6 0.000000349 -0.000000913 -0.000001534 27 6 -0.000000160 0.000001748 -0.000000920 28 6 0.000000020 -0.000000113 -0.000001070 29 6 -0.000000256 0.000002615 -0.000000290 30 6 -0.000000129 0.000001795 -0.000000710 31 6 -0.000000352 0.000002689 -0.000000311 32 1 0.000000503 -0.000001624 -0.000002290 33 1 0.000000014 -0.000001611 0.000001594 34 1 0.000000216 -0.000002905 0.000000949 35 1 0.000000013 0.000002277 -0.000002653 36 1 0.000000183 0.000001524 -0.000003162 37 1 0.000000377 0.000000748 -0.000004455 38 1 -0.000000418 0.000001649 0.000001970 39 1 -0.000000386 0.000002923 0.000000774 40 1 0.000000356 -0.000002184 -0.000000847 41 1 -0.000000521 0.000003344 0.000000586 42 1 -0.000000030 -0.000003569 0.000003817 43 1 0.000000828 -0.000003745 -0.000002357 44 1 -0.000000854 0.000001053 0.000006613 45 1 0.000000442 -0.000002342 -0.000001900 46 1 -0.000000201 0.000002363 -0.000000563 47 1 0.000000261 -0.000000690 -0.000001330 48 1 -0.000000509 0.000004014 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001815 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 0.000000048 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 4.23D-11 DEPred=-1.98D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00242 0.00303 0.00330 0.00532 Eigenvalues --- 0.00702 0.00964 0.01402 0.01440 0.01480 Eigenvalues --- 0.01752 0.01780 0.01963 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02410 Eigenvalues --- 0.02446 0.02685 0.02938 0.03765 0.04655 Eigenvalues --- 0.04837 0.04938 0.05352 0.05504 0.05609 Eigenvalues --- 0.05626 0.05818 0.05891 0.06560 0.07217 Eigenvalues --- 0.07968 0.08259 0.08397 0.09412 0.12583 Eigenvalues --- 0.13895 0.14894 0.15572 0.15991 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16030 Eigenvalues --- 0.16066 0.16095 0.16122 0.16429 0.17139 Eigenvalues --- 0.17778 0.18944 0.19512 0.20231 0.21990 Eigenvalues --- 0.22433 0.22751 0.23041 0.23981 0.23994 Eigenvalues --- 0.24176 0.24372 0.24883 0.24964 0.25022 Eigenvalues --- 0.25099 0.25613 0.25781 0.26217 0.26478 Eigenvalues --- 0.28044 0.28351 0.28909 0.29382 0.30679 Eigenvalues --- 0.31439 0.31997 0.33268 0.34389 0.34447 Eigenvalues --- 0.34548 0.34708 0.34738 0.34860 0.35148 Eigenvalues --- 0.35389 0.35434 0.35469 0.35540 0.35625 Eigenvalues --- 0.35666 0.35699 0.35844 0.36012 0.36203 Eigenvalues --- 0.36264 0.40765 0.41266 0.41485 0.41669 Eigenvalues --- 0.42138 0.42689 0.44116 0.44405 0.45249 Eigenvalues --- 0.45668 0.46284 0.46388 0.46982 0.47123 Eigenvalues --- 0.47209 0.48238 0.48723 0.49708 0.50907 Eigenvalues --- 0.51277 0.53061 0.53720 0.55411 0.59786 Eigenvalues --- 0.62419 0.63593 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.69460896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59432 0.40568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 -0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 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3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13968 0.00000 -0.00000 0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.995240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779743 2.571916 2 9 0 -3.577712 -1.139373 1.743045 3 9 0 -7.049496 -1.127889 -1.420574 4 8 0 -0.882475 0.274261 -1.279844 5 7 0 -2.122202 2.064594 0.712255 6 7 0 1.551519 -1.020709 0.240344 7 7 0 -1.799305 2.770922 -0.407632 8 7 0 -3.447533 3.818515 0.734521 9 7 0 8.667947 0.997590 -1.656681 10 6 0 -1.573668 -0.217523 -0.146145 11 6 0 -0.893197 -1.575571 0.259525 12 6 0 -1.443139 0.809671 1.014596 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817704 -2.546638 -0.933207 15 6 0 0.479843 -1.401610 0.870015 16 6 0 -3.987538 -0.910938 0.464908 17 6 0 -3.547698 -0.259340 -1.777333 18 6 0 2.666005 -0.992335 1.062349 19 6 0 -5.327030 -1.140650 0.184135 20 6 0 -4.884640 -0.475751 -2.111484 21 6 0 -3.105098 2.705770 1.373528 22 6 0 2.426251 -1.373272 2.361508 23 6 0 -5.752017 -0.913003 -1.119120 24 6 0 3.961064 -0.571656 0.497226 25 6 0 -2.625351 3.807704 -0.347590 26 6 0 5.140638 -0.577301 1.264786 27 6 0 4.032760 -0.150752 -0.843134 28 6 0 6.350608 -0.175362 0.717311 29 6 0 5.237995 0.253156 -1.402089 30 6 0 6.408466 0.244202 -0.624152 31 6 0 7.654375 0.659506 -1.193627 32 1 0 -1.532751 -2.017327 1.027980 33 1 0 -0.384685 1.023921 1.175163 34 1 0 -1.874320 0.421570 1.936261 35 1 0 -0.168713 -2.145025 -1.712405 36 1 0 -1.810741 -2.717944 -1.355525 37 1 0 -0.414581 -3.508323 -0.604837 38 1 0 -1.072684 1.231626 -1.347246 39 1 0 -2.850943 0.074013 -2.536567 40 1 0 -6.007272 -1.483048 0.954149 41 1 0 -5.250568 -0.311565 -3.118362 42 1 0 -3.526913 2.336720 2.297547 43 1 0 3.115758 -1.435864 3.190192 44 1 0 -2.626834 4.576630 -1.107678 45 1 0 5.120045 -0.900938 2.299508 46 1 0 3.128129 -0.144098 -1.438741 47 1 0 7.251979 -0.185281 1.320026 48 1 0 5.279290 0.576177 -2.436546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665473 4.289583 6.325977 0.000000 5 N 5.154491 3.666938 6.246530 2.951385 0.000000 6 N 2.575301 5.346139 8.760571 3.148372 4.820583 7 N 6.013151 4.804014 6.617499 2.799044 1.362831 8 N 7.242616 5.061099 6.487333 4.816526 2.198463 9 N 9.384204 12.887239 15.862264 9.585185 11.098544 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742032 2.980908 6.412132 2.421872 1.458550 13 C 5.065589 2.381258 4.152928 2.433468 2.951302 14 C 3.921293 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520575 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282433 10.028671 4.436422 5.691599 19 C 6.573692 2.343142 2.354176 4.888689 4.563268 20 C 7.452812 4.123814 2.364158 4.155896 4.696586 21 C 6.043814 3.891661 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188591 5.935266 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190165 5.228138 6.633414 25 C 7.157679 5.454477 6.714495 4.048695 2.101158 26 C 4.723067 8.749530 12.494546 6.593799 7.748144 27 C 4.999944 8.098455 11.140226 4.952867 6.723879 28 C 6.100916 10.027611 13.602964 7.517198 8.763900 29 C 6.319805 9.462964 12.364872 6.121727 7.869197 30 C 6.794745 10.355754 13.551150 7.320427 8.824517 31 C 8.222122 11.748182 14.813848 8.545972 10.059230 32 H 2.777827 2.337517 6.100901 3.316668 4.136328 33 H 3.336385 3.898430 7.469127 2.614736 2.077559 34 H 3.494539 2.318495 6.360159 3.368797 2.063774 35 H 4.399912 4.957090 6.961674 2.559201 5.236027 36 H 4.789103 3.900668 5.475132 3.133799 5.219711 37 H 3.803861 4.596724 7.096055 3.870724 5.975626 38 H 5.272802 4.631058 6.426116 0.978401 2.457004 39 H 6.527061 4.507281 4.507533 2.343997 3.879217 40 H 6.968392 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952688 3.520409 6.183570 4.903521 2.135513 43 H 2.455643 6.854538 11.166307 6.236314 6.769756 44 H 8.089637 6.457823 7.224914 4.645730 3.142791 45 H 4.451920 8.718800 12.727460 7.086826 7.985230 46 H 4.934441 7.488834 10.225079 4.035495 6.088602 47 H 6.797086 10.879864 14.592176 8.552184 9.659534 48 H 7.142884 9.942766 12.487394 6.276660 8.180001 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975157 2.262437 0.000000 9 N 7.636477 10.689630 12.667293 0.000000 10 C 3.249811 3.008337 4.536138 10.423478 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459689 1.555469 13 C 4.698940 3.474845 4.471562 11.875831 1.542525 14 C 3.052687 5.432883 7.086077 10.151972 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371017 4.767812 12.973239 2.584759 17 C 5.536490 3.757053 4.790443 12.280733 2.561117 18 C 1.385126 6.021788 7.786340 6.883040 4.476116 19 C 6.879824 5.300512 5.331862 14.276556 3.879301 20 C 6.874025 4.792003 5.348434 13.640022 3.858987 21 C 6.070817 2.209495 1.328079 12.276181 3.633225 22 C 2.321378 6.534355 8.006440 7.792663 4.860394 23 C 7.429763 5.449904 5.579776 14.555916 4.346145 24 C 2.464456 6.721119 8.614942 5.408936 5.583242 25 C 6.411356 1.326979 1.359067 11.711065 4.165222 26 C 3.758705 7.884819 9.662352 4.843260 6.870375 27 C 2.843819 6.537494 8.613876 4.844121 5.649981 28 C 4.896260 8.738830 10.580875 3.518766 7.971290 29 C 4.232071 7.540005 9.628877 3.519030 6.942455 30 C 5.092866 8.590616 10.571774 2.595952 8.009752 31 C 6.490319 9.718432 11.702540 1.164495 9.328621 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967032 2.749255 4.169528 9.485261 2.168114 34 H 4.085667 3.319476 3.931719 11.152597 2.198919 35 H 2.834875 5.341142 7.232006 9.379003 2.853477 36 H 4.090501 5.570124 7.054975 11.121996 2.787635 37 H 3.281479 6.433138 8.042091 10.193230 3.518983 38 H 3.805246 1.944295 4.082359 9.748355 1.947732 39 H 5.318959 3.593276 5.007718 11.589307 2.725903 40 H 7.606484 6.136587 5.891271 15.110660 4.740153 41 H 7.619198 5.362929 5.929014 14.056154 4.728903 42 H 6.426110 3.239005 2.155242 12.889678 4.038683 43 H 3.364639 7.402650 8.758745 7.761487 5.882704 44 H 7.113789 2.106051 2.154526 11.860987 5.001761 45 H 4.121756 8.287856 9.905847 5.643000 7.159194 46 H 2.464442 5.817227 7.979016 5.660436 4.876791 47 H 5.861646 9.677276 11.439089 3.502133 8.946660 48 H 4.859225 7.683743 9.834931 3.502681 7.269039 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952269 4.305151 2.232443 19 C 4.455750 4.424707 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475024 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601888 7.088242 5.365009 3.598152 25 C 5.687583 3.498769 4.298584 6.632360 6.185608 26 C 6.197924 6.732933 8.383768 6.649157 4.749562 27 C 5.245095 5.861658 7.107511 5.410673 4.137964 28 C 7.392081 7.861371 9.489650 7.728638 5.999407 29 C 6.610349 7.126543 8.378413 6.688063 5.526366 30 C 7.576724 8.040705 9.494708 7.752537 6.331651 31 C 8.953670 9.362881 10.795445 9.062190 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752814 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967902 5.528036 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100556 7.351485 7.021543 45 H 6.385588 6.903083 8.649335 6.958134 4.881147 46 H 4.593940 5.274943 6.268565 4.647296 3.731637 47 H 8.330754 8.757185 10.470473 8.704760 6.895201 48 H 7.070956 7.560155 8.627223 7.013226 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349217 6.861372 4.598541 5.043228 22 C 6.704292 7.352477 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222855 25 C 4.978082 4.408598 7.281947 5.662862 5.153999 26 C 9.169226 9.211013 2.517348 10.538369 10.579022 27 C 8.161743 7.638577 2.491415 9.467885 9.013011 28 C 10.367354 10.208171 3.789828 11.729590 11.589784 29 C 9.484263 8.808624 3.773571 10.773976 10.173607 30 C 10.516525 10.035366 4.287112 11.844535 11.413357 31 C 11.863860 11.254839 5.718553 13.177847 12.623714 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658513 5.485825 5.770673 34 H 2.899336 4.129723 4.835018 4.175127 5.123617 35 H 4.565861 3.870086 4.130808 5.586937 5.018536 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544973 4.663374 4.312739 5.510037 5.607843 38 H 4.046091 2.921240 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831626 7.138666 4.449611 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868386 4.968202 7.983516 6.453459 5.624222 45 H 9.290528 9.600106 2.749769 10.661784 10.942182 46 H 7.405717 6.685401 2.681141 8.666981 8.047798 47 H 11.295333 11.235307 4.663571 12.666272 12.615750 48 H 9.823648 8.890915 4.640233 11.059362 10.223390 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838372 2.544364 9.852565 0.000000 25 C 2.099205 7.726604 5.714576 7.954456 0.000000 26 C 8.875952 3.033853 11.155520 1.407329 9.063035 27 C 8.001395 3.787500 9.818302 1.406721 7.761790 28 C 9.906660 4.420288 12.263365 2.432160 9.877584 29 C 9.128338 4.971502 11.055331 2.432748 8.693617 30 C 10.027858 5.233395 12.225443 2.812985 9.715188 31 C 11.249165 6.641118 13.498506 4.244442 10.784233 32 H 4.989922 4.226914 4.861252 5.705582 6.084156 33 H 3.204467 3.880117 6.150095 4.678782 3.884432 34 H 2.655005 4.679445 5.113998 6.091718 4.152822 35 H 6.455660 4.891443 5.748317 4.940953 6.582763 36 H 6.208040 5.794530 4.341354 6.430628 6.653090 37 H 7.054626 4.629036 5.957213 5.383756 7.647087 38 H 3.702217 5.725635 5.152439 5.656194 3.169584 39 H 4.720125 7.344015 3.376327 7.484934 4.333932 40 H 5.113188 8.550850 2.165306 10.020337 6.412798 41 H 5.821033 9.491562 2.147126 9.899207 5.615810 42 H 1.080712 7.014863 5.213962 8.232230 3.158063 43 H 7.691062 1.079840 9.873246 2.951858 8.542321 44 H 3.144079 8.542263 6.316880 8.513575 1.081195 45 H 9.028773 2.735592 11.396880 2.167922 9.442965 46 H 7.408354 4.055292 8.919101 2.150477 7.064692 47 H 10.753142 5.077761 13.250770 3.414148 10.783623 48 H 9.452501 5.912826 11.209059 3.415005 8.791465 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753358 4.996719 6.856535 6.233043 7.070530 34 H 7.117461 6.553334 8.336162 7.858624 8.671316 35 H 6.285748 4.731293 7.230811 5.922842 7.081806 36 H 7.731109 6.403087 8.795964 7.649463 8.767244 37 H 6.553384 5.577536 7.656663 6.836370 7.786898 38 H 6.978560 5.313253 7.832450 6.386320 7.580599 39 H 8.873548 7.092504 9.763117 8.170070 9.456371 40 H 11.188957 10.286277 12.429132 11.619909 12.634278 41 H 11.280947 9.559430 12.219583 10.643047 11.935787 42 H 9.202421 8.555703 10.313735 9.739207 10.565354 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619002 8.171188 10.320197 8.979679 10.031967 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388709 3.254060 0.000000 34 H 10.032389 2.624854 1.777951 0.000000 35 H 8.326777 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737042 4.549335 1.775347 37 H 9.100853 2.477794 4.869346 4.902252 1.773623 38 H 8.747141 4.050809 2.622791 3.475663 3.514580 39 H 10.606978 4.337895 4.556501 4.591382 3.577392 40 H 13.994430 4.506911 6.160133 4.655471 6.452712 41 H 13.083773 5.824426 6.625308 6.122561 5.582432 42 H 11.833112 4.954413 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729057 5.470218 5.943578 44 H 11.002477 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864604 5.938963 7.127560 6.753825 46 H 4.603559 5.596204 4.531735 6.060950 3.866234 47 H 2.682171 8.978483 7.733161 9.167189 8.252448 48 H 2.681942 8.070509 6.732424 8.385672 6.132704 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743477 2.432439 0.000000 40 H 4.946760 6.149013 6.084080 4.957010 0.000000 41 H 4.553094 6.318531 4.793016 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380097 4.748424 43 H 6.824783 5.582171 6.726581 8.406963 9.393178 44 H 7.344266 8.397224 3.696191 4.729219 7.238660 45 H 8.043417 6.772426 7.496435 9.374156 11.223459 46 H 5.569923 4.956229 4.421292 6.082935 9.538043 47 H 9.782936 8.574605 8.855619 10.817097 13.327633 48 H 7.892299 7.242822 6.477945 8.146341 11.963432 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691182 0.000000 44 H 5.900956 4.174074 9.359441 0.000000 45 H 11.715387 9.233218 2.257571 10.081012 0.000000 46 H 8.547031 8.025204 4.805812 7.450803 4.302911 47 H 13.267589 11.113080 4.708482 11.232119 2.452895 48 H 10.589187 10.151865 6.355263 8.959705 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276591054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2317 1077. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000691 -0.000003320 -0.000002361 2 9 0.000000453 -0.000002866 -0.000000782 3 9 -0.000000045 0.000000830 -0.000000189 4 8 -0.000000284 0.000001552 0.000000615 5 7 -0.000000145 -0.000001314 0.000003133 6 7 0.000000244 -0.000000099 -0.000001509 7 7 -0.000000532 0.000000258 0.000004183 8 7 -0.000000490 -0.000001398 0.000005723 9 7 -0.000000410 0.000003472 -0.000000006 10 6 0.000000057 -0.000000040 0.000000135 11 6 0.000000247 -0.000000484 -0.000001835 12 6 0.000000011 -0.000001525 0.000001433 13 6 0.000000007 0.000000171 0.000000012 14 6 0.000000221 0.000001081 -0.000003147 15 6 0.000000296 -0.000001122 -0.000001792 16 6 0.000000143 -0.000001250 -0.000000367 17 6 -0.000000325 0.000001828 0.000000299 18 6 0.000000337 -0.000001036 -0.000001602 19 6 0.000000170 -0.000001047 -0.000000544 20 6 -0.000000321 0.000002051 0.000000340 21 6 -0.000000138 -0.000002361 0.000004256 22 6 0.000000572 -0.000002801 -0.000002125 23 6 -0.000000049 0.000000624 -0.000000146 24 6 0.000000150 -0.000000086 -0.000001300 25 6 -0.000000606 0.000000001 0.000005628 26 6 0.000000275 -0.000000926 -0.000001516 27 6 -0.000000139 0.000001678 -0.000000711 28 6 0.000000132 -0.000000032 -0.000001133 29 6 -0.000000290 0.000002615 -0.000000429 30 6 -0.000000142 0.000001764 -0.000000618 31 6 -0.000000341 0.000002695 -0.000000264 32 1 0.000000457 -0.000001619 -0.000002293 33 1 0.000000032 -0.000001643 0.000001556 34 1 0.000000247 -0.000002885 0.000000999 35 1 0.000000021 0.000002238 -0.000002697 36 1 0.000000162 0.000001516 -0.000003184 37 1 0.000000407 0.000000727 -0.000004465 38 1 -0.000000408 0.000001616 0.000001946 39 1 -0.000000428 0.000002935 0.000000704 40 1 0.000000375 -0.000002176 -0.000000847 41 1 -0.000000479 0.000003349 0.000000594 42 1 -0.000000004 -0.000003605 0.000003854 43 1 0.000000727 -0.000003789 -0.000002328 44 1 -0.000000879 0.000001070 0.000006646 45 1 0.000000504 -0.000002310 -0.000001933 46 1 -0.000000223 0.000002354 -0.000000599 47 1 0.000000237 -0.000000691 -0.000001336 48 1 -0.000000497 0.000003998 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -1.12D-10 DEPred=-1.00D-11 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00241 0.00302 0.00330 0.00538 Eigenvalues --- 0.00701 0.00964 0.01409 0.01437 0.01477 Eigenvalues --- 0.01754 0.01777 0.01960 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02410 Eigenvalues --- 0.02446 0.02691 0.02937 0.03763 0.04691 Eigenvalues --- 0.04836 0.04951 0.05355 0.05505 0.05619 Eigenvalues --- 0.05627 0.05827 0.05888 0.06561 0.07223 Eigenvalues --- 0.07954 0.08261 0.08400 0.09414 0.12616 Eigenvalues --- 0.13905 0.14954 0.15619 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16030 Eigenvalues --- 0.16060 0.16095 0.16123 0.16437 0.17133 Eigenvalues --- 0.17776 0.18959 0.19562 0.20210 0.21993 Eigenvalues --- 0.22439 0.22757 0.23068 0.24001 0.24009 Eigenvalues --- 0.24188 0.24372 0.24883 0.24974 0.25040 Eigenvalues --- 0.25098 0.25622 0.25786 0.26227 0.26477 Eigenvalues --- 0.28048 0.28337 0.28933 0.29396 0.30679 Eigenvalues --- 0.31556 0.31977 0.33046 0.34395 0.34446 Eigenvalues --- 0.34547 0.34701 0.34740 0.34859 0.35151 Eigenvalues --- 0.35393 0.35435 0.35466 0.35540 0.35627 Eigenvalues --- 0.35668 0.35699 0.35834 0.36031 0.36186 Eigenvalues --- 0.36221 0.40796 0.41312 0.41500 0.41649 Eigenvalues --- 0.42142 0.42691 0.44102 0.44438 0.45251 Eigenvalues --- 0.45681 0.46286 0.46376 0.46979 0.47123 Eigenvalues --- 0.47208 0.48239 0.48712 0.49716 0.50864 Eigenvalues --- 0.51276 0.53063 0.53710 0.55433 0.59709 Eigenvalues --- 0.62342 0.63491 1.25689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.38051018D-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: 0.55068 0.44932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 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-3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 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=-4.143037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779740 2.571914 2 9 0 -3.577713 -1.139380 1.743041 3 9 0 -7.049495 -1.127888 -1.420579 4 8 0 -0.882475 0.274268 -1.279841 5 7 0 -2.122206 2.064592 0.712263 6 7 0 1.551520 -1.020708 0.240342 7 7 0 -1.799308 2.770925 -0.407621 8 7 0 -3.447538 3.818512 0.734533 9 7 0 8.667952 0.997577 -1.656685 10 6 0 -1.573668 -0.217521 -0.146143 11 6 0 -0.893197 -1.575570 0.259522 12 6 0 -1.443141 0.809669 1.014601 13 6 0 -3.058501 -0.466902 -0.481500 14 6 0 -0.817702 -2.546633 -0.933213 15 6 0 0.479843 -1.401609 0.870013 16 6 0 -3.987538 -0.910941 0.464906 17 6 0 -3.547697 -0.259334 -1.777333 18 6 0 2.666005 -0.992333 1.062347 19 6 0 -5.327030 -1.140653 0.184131 20 6 0 -4.884639 -0.475746 -2.111485 21 6 0 -3.105103 2.705765 1.373537 22 6 0 2.426251 -1.373269 2.361507 23 6 0 -5.752016 -0.913002 -1.119123 24 6 0 3.961065 -0.571656 0.497224 25 6 0 -2.625355 3.807706 -0.347577 26 6 0 5.140633 -0.577274 1.264793 27 6 0 4.032768 -0.150782 -0.843144 28 6 0 6.350604 -0.175339 0.717317 29 6 0 5.238003 0.253123 -1.402100 30 6 0 6.408469 0.244195 -0.624155 31 6 0 7.654379 0.659496 -1.193630 32 1 0 -1.532750 -2.017328 1.027976 33 1 0 -0.384687 1.023920 1.175169 34 1 0 -1.874323 0.421565 1.936264 35 1 0 -0.168712 -2.145017 -1.712410 36 1 0 -1.810739 -2.717939 -1.355531 37 1 0 -0.414579 -3.508318 -0.604846 38 1 0 -1.072686 1.231632 -1.347240 39 1 0 -2.850943 0.074022 -2.536566 40 1 0 -6.007272 -1.483055 0.954143 41 1 0 -5.250567 -0.311556 -3.118363 42 1 0 -3.526919 2.336712 2.297555 43 1 0 3.115758 -1.435862 3.190190 44 1 0 -2.626839 4.576634 -1.107662 45 1 0 5.120035 -0.900886 2.299523 46 1 0 3.128141 -0.144147 -1.438758 47 1 0 7.251971 -0.185237 1.320039 48 1 0 5.279304 0.576121 -2.436564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665470 4.289583 6.325977 0.000000 5 N 5.154486 3.666939 6.246529 2.951385 0.000000 6 N 2.575301 5.346141 8.760571 3.148373 4.820586 7 N 6.013146 4.804015 6.617499 2.799044 1.362831 8 N 7.242612 5.061100 6.487332 4.816526 2.198463 9 N 9.384204 12.887243 15.862266 9.585189 11.098555 10 C 3.910773 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742027 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381258 4.152928 2.433468 2.951302 14 C 3.921295 4.093941 6.409805 2.842856 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337061 16 C 5.270069 1.361533 3.602457 3.753702 3.520575 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691601 19 C 6.573692 2.343142 2.354176 4.888689 4.563268 20 C 7.452811 4.123814 2.364158 4.155896 4.696585 21 C 6.043809 3.891662 6.169458 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188589 5.935264 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190166 5.228139 6.633418 25 C 7.157674 5.454478 6.714494 4.048695 2.101158 26 C 4.723067 8.749528 12.494544 6.593794 7.748134 27 C 4.999944 8.098463 11.140230 4.952876 6.723903 28 C 6.100915 10.027610 13.602963 7.517195 8.763893 29 C 6.319805 9.462972 12.364876 6.121736 7.869220 30 C 6.794745 10.355758 13.551151 7.320430 8.824526 31 C 8.222122 11.748186 14.813850 8.545976 10.059241 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336379 3.898430 7.469126 2.614736 2.077559 34 H 3.494535 2.318496 6.360158 3.368797 2.063774 35 H 4.399914 4.957089 6.961673 2.559202 5.236028 36 H 4.789105 3.900666 5.475131 3.133800 5.219711 37 H 3.803864 4.596723 7.096054 3.870724 5.975626 38 H 5.272798 4.631058 6.426116 0.978401 2.457004 39 H 6.527059 4.507281 4.507533 2.343997 3.879216 40 H 6.968392 2.577447 2.617571 5.860240 5.266692 41 H 8.409081 5.207398 2.604806 4.775309 5.486932 42 H 5.952683 3.520409 6.183569 4.903521 2.135513 43 H 2.455643 6.854538 11.166307 6.236312 6.769754 44 H 8.089632 6.457824 7.224914 4.645730 3.142791 45 H 4.451919 8.718794 12.727457 7.086816 7.985205 46 H 4.934441 7.488846 10.225084 4.035513 6.088642 47 H 6.797085 10.879861 14.592173 8.552177 9.659519 48 H 7.142884 9.942776 12.487400 6.276675 8.180037 6 7 8 9 10 6 N 0.000000 7 N 5.101410 0.000000 8 N 6.975161 2.262437 0.000000 9 N 7.636477 10.689642 12.667309 0.000000 10 C 3.249813 3.008337 4.536138 10.423482 0.000000 11 C 2.506966 4.489781 5.987188 10.085063 1.572228 12 C 3.594128 2.448692 3.626180 10.459698 1.555469 13 C 4.698941 3.474845 4.471562 11.875835 1.542525 14 C 3.052686 5.432883 7.086077 10.151969 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371017 4.767812 12.973242 2.584760 17 C 5.536490 3.757052 4.790442 12.280736 2.561117 18 C 1.385126 6.021789 7.786342 6.883040 4.476116 19 C 6.879825 5.300512 5.331862 14.276559 3.879301 20 C 6.874025 4.792003 5.348433 13.640024 3.858987 21 C 6.070821 2.209495 1.328079 12.276195 3.633225 22 C 2.321377 6.534352 8.006437 7.792663 4.860393 23 C 7.429764 5.449904 5.579775 14.555918 4.346145 24 C 2.464456 6.721123 8.614947 5.408936 5.583244 25 C 6.411359 1.326979 1.359067 11.711079 4.165222 26 C 3.758705 7.884807 9.662339 4.843260 6.870372 27 C 2.843819 6.537519 8.613904 4.844121 5.649990 28 C 4.896260 8.738823 10.580867 3.518766 7.971288 29 C 4.232071 7.540031 9.628906 3.519030 6.942464 30 C 5.092866 8.590626 10.571786 2.595952 8.009756 31 C 6.490319 9.718443 11.702553 1.164495 9.328624 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967036 2.749255 4.169528 9.485271 2.168114 34 H 4.085670 3.319475 3.931719 11.152606 2.198919 35 H 2.834874 5.341142 7.232006 9.378999 2.853477 36 H 4.090500 5.570125 7.054975 11.121993 2.787635 37 H 3.281477 6.433138 8.042091 10.193224 3.518983 38 H 3.805248 1.944296 4.082359 9.748362 1.947732 39 H 5.318960 3.593275 5.007716 11.589309 2.725903 40 H 7.606485 6.136587 5.891272 15.110663 4.740153 41 H 7.619199 5.362928 5.929012 14.056155 4.728903 42 H 6.426113 3.239005 2.155242 12.889692 4.038682 43 H 3.364639 7.402646 8.758742 7.761487 5.882703 44 H 7.113792 2.106051 2.154526 11.861002 5.001761 45 H 4.121757 8.287830 9.905818 5.643000 7.159185 46 H 2.464441 5.817271 7.979062 5.660436 4.876807 47 H 5.861647 9.677260 11.439070 3.502133 8.946655 48 H 4.859224 7.683783 9.834975 3.502681 7.269052 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946047 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642367 6.243932 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601891 7.088243 5.365008 3.598152 25 C 5.687583 3.498769 4.298584 6.632360 6.185608 26 C 6.197924 6.732926 8.383765 6.649163 4.749562 27 C 5.245095 5.861677 7.107518 5.410663 4.137964 28 C 7.392082 7.861366 9.489649 7.728642 5.999407 29 C 6.610349 7.126561 8.378420 6.688054 5.526366 30 C 7.576724 8.040712 9.494710 7.752534 6.331651 31 C 8.953670 9.362889 10.795448 9.062187 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752814 3.809426 3.776310 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161862 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662779 43 H 4.967902 5.528034 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100556 7.351485 7.021542 45 H 6.385590 6.903065 8.649328 6.958145 4.881147 46 H 4.593939 5.274974 6.268576 4.647278 3.731636 47 H 8.330755 8.757174 10.470469 8.704767 6.895201 48 H 7.070956 7.560182 8.627234 7.013212 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349216 6.861374 4.598541 5.043227 22 C 6.704292 7.352476 1.374921 8.056577 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851922 1.474285 9.310773 9.222855 25 C 4.978082 4.408597 7.281948 5.662863 5.153998 26 C 9.169224 9.211010 2.517348 10.538368 10.579020 27 C 8.161749 7.638583 2.491415 9.467890 9.013015 28 C 10.367353 10.208169 3.789828 11.729589 11.589783 29 C 9.484270 8.808629 3.773571 10.773981 10.173612 30 C 10.516528 10.035368 4.287112 11.844537 11.413359 31 C 11.863863 11.254842 5.718553 13.177850 12.623716 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899336 4.129723 4.835020 4.175127 5.123617 35 H 4.565860 3.870085 4.130809 5.586936 5.018535 36 H 3.364176 3.039684 5.372624 4.150022 3.879144 37 H 4.544973 4.663375 4.312738 5.510036 5.607843 38 H 4.046092 2.921240 4.972921 5.106102 4.246198 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831625 7.138668 4.449610 5.403051 43 H 7.626240 8.394173 2.219619 8.966839 9.645514 44 H 5.868386 4.968201 7.983517 6.453459 5.624221 45 H 9.290523 9.600101 2.749769 10.661779 10.942178 46 H 7.405727 6.685411 2.681141 8.666989 8.047805 47 H 11.295330 11.235304 4.663571 12.666269 12.615747 48 H 9.823657 8.890924 4.640233 11.059370 10.223397 21 22 23 24 25 21 C 0.000000 22 C 6.943376 0.000000 23 C 5.129813 8.900038 0.000000 24 C 7.838376 2.544364 9.852566 0.000000 25 C 2.099205 7.726601 5.714576 7.954460 0.000000 26 C 8.875941 3.033852 11.155518 1.407329 9.063022 27 C 8.001420 3.787500 9.818306 1.406721 7.761818 28 C 9.906653 4.420288 12.263363 2.432160 9.877575 29 C 9.128364 4.971503 11.055336 2.432748 8.693646 30 C 10.027868 5.233395 12.225444 2.812985 9.715199 31 C 11.249178 6.641118 13.498508 4.244442 10.784246 32 H 4.989921 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880114 6.150094 4.678786 3.884432 34 H 2.655005 4.679444 5.113997 6.091722 4.152822 35 H 6.455660 4.891444 5.748316 4.940952 6.582763 36 H 6.208039 5.794531 4.341353 6.430627 6.653090 37 H 7.054626 4.629038 5.957213 5.383754 7.647087 38 H 3.702217 5.725633 5.152439 5.656195 3.169584 39 H 4.720124 7.344014 3.376327 7.484934 4.333931 40 H 5.113188 8.550850 2.165306 10.020338 6.412799 41 H 5.821032 9.491562 2.147126 9.899207 5.615809 42 H 1.080712 7.014861 5.213961 8.232236 3.158063 43 H 7.691060 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542259 6.316880 8.513579 1.081195 45 H 9.028747 2.735591 11.396876 2.167922 9.442936 46 H 7.408396 4.055293 8.919108 2.150477 7.064739 47 H 10.753126 5.077760 13.250768 3.414148 10.783604 48 H 9.452541 5.912827 11.209066 3.415005 8.791510 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161174 8.101648 7.543429 8.420628 33 H 5.753349 4.996741 6.856530 6.233065 7.070538 34 H 7.117454 6.553351 8.336159 7.858641 8.671323 35 H 6.285754 4.731282 7.230815 5.922832 7.081803 36 H 7.731114 6.403078 8.795967 7.649454 8.767242 37 H 6.553392 5.577520 7.656668 6.836354 7.786893 38 H 6.978552 5.313270 7.832445 6.386336 7.580604 39 H 8.873545 7.092509 9.763115 8.170076 9.456372 40 H 11.188956 10.286282 12.429132 11.619914 12.634280 41 H 11.280944 9.559434 12.219582 10.643051 11.935789 42 H 9.202411 8.555728 10.313729 9.739232 10.565365 43 H 2.923089 4.331296 4.262424 5.333454 5.311664 44 H 9.618988 8.171217 10.320188 8.979709 10.031978 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388718 3.254059 0.000000 34 H 10.032398 2.624854 1.777951 0.000000 35 H 8.326774 3.063759 4.292658 4.775905 0.000000 36 H 10.050957 2.499848 4.737043 4.549334 1.775347 37 H 9.100847 2.477795 4.869346 4.902252 1.773623 38 H 8.747147 4.050809 2.622791 3.475663 3.514581 39 H 10.606980 4.337896 4.556501 4.591382 3.577392 40 H 13.994433 4.506911 6.160133 4.655471 6.452711 41 H 13.083775 5.824427 6.625308 6.122561 5.582431 42 H 11.833124 4.954413 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729054 5.470217 5.943579 44 H 11.002490 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864606 5.938941 7.127543 6.753837 46 H 4.603559 5.596203 4.531772 6.060978 3.866213 47 H 2.682171 8.978484 7.733149 9.167180 8.252456 48 H 2.681943 8.070507 6.732454 8.385696 6.132689 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432438 0.000000 40 H 4.946758 6.149013 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793016 2.499071 4.304686 42 H 6.468369 7.230143 4.530893 5.380096 4.748424 43 H 6.824784 5.582172 6.726579 8.406962 9.393179 44 H 7.344267 8.397224 3.696191 4.729218 7.238660 45 H 8.043428 6.772445 7.496419 9.374150 11.223454 46 H 5.569907 4.956200 4.421322 6.082945 9.538051 47 H 9.782943 8.574616 8.855609 10.817093 13.327631 48 H 7.892286 7.242799 6.477970 8.146350 11.963440 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538373 7.691181 0.000000 44 H 5.900955 4.174074 9.359437 0.000000 45 H 11.715383 9.233193 2.257568 10.080981 0.000000 46 H 8.547037 8.025242 4.805814 7.450852 4.302911 47 H 13.267586 11.113066 4.708481 11.232098 2.452895 48 H 10.589193 10.151902 6.355264 8.959753 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690338 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275036866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000652 -0.000003332 -0.000002353 2 9 0.000000431 -0.000002855 -0.000000833 3 9 -0.000000126 0.000000817 -0.000000208 4 8 -0.000000285 0.000001550 0.000000623 5 7 -0.000000245 -0.000001335 0.000003284 6 7 0.000000146 -0.000000131 -0.000001441 7 7 -0.000000466 0.000000241 0.000004090 8 7 -0.000000417 -0.000001503 0.000005729 9 7 -0.000000494 0.000003449 0.000000035 10 6 0.000000010 -0.000000081 0.000000135 11 6 0.000000247 -0.000000461 -0.000001788 12 6 0.000000038 -0.000001562 0.000001418 13 6 -0.000000088 0.000000166 -0.000000025 14 6 0.000000218 0.000001089 -0.000003144 15 6 0.000000403 -0.000001084 -0.000001878 16 6 0.000000255 -0.000001221 -0.000000398 17 6 -0.000000246 0.000001815 0.000000414 18 6 0.000000272 -0.000001028 -0.000001702 19 6 0.000000212 -0.000001056 -0.000000461 20 6 -0.000000269 0.000002073 0.000000289 21 6 -0.000000134 -0.000002314 0.000004224 22 6 0.000000590 -0.000002809 -0.000002073 23 6 -0.000000052 0.000000626 -0.000000151 24 6 0.000000163 -0.000000085 -0.000001313 25 6 -0.000000705 0.000000116 0.000005661 26 6 0.000000295 -0.000000943 -0.000001492 27 6 -0.000000151 0.000001698 -0.000000737 28 6 0.000000122 -0.000000075 -0.000001052 29 6 -0.000000377 0.000002623 -0.000000452 30 6 -0.000000232 0.000001740 -0.000000593 31 6 -0.000000088 0.000002775 -0.000000380 32 1 0.000000470 -0.000001613 -0.000002311 33 1 0.000000030 -0.000001629 0.000001560 34 1 0.000000252 -0.000002872 0.000000983 35 1 0.000000018 0.000002233 -0.000002693 36 1 0.000000170 0.000001515 -0.000003183 37 1 0.000000406 0.000000727 -0.000004468 38 1 -0.000000400 0.000001615 0.000001939 39 1 -0.000000445 0.000002926 0.000000708 40 1 0.000000356 -0.000002179 -0.000000843 41 1 -0.000000495 0.000003346 0.000000580 42 1 0.000000022 -0.000003592 0.000003807 43 1 0.000000750 -0.000003791 -0.000002298 44 1 -0.000000868 0.000001052 0.000006647 45 1 0.000000508 -0.000002327 -0.000001938 46 1 -0.000000218 0.000002369 -0.000000580 47 1 0.000000258 -0.000000705 -0.000001338 48 1 -0.000000491 0.000004020 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001813 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 0.000000023 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 2.73D-11 DEPred=-4.14D-12 R=-6.59D+00 Trust test=-6.59D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00241 0.00292 0.00325 0.00534 Eigenvalues --- 0.00700 0.00965 0.01409 0.01441 0.01481 Eigenvalues --- 0.01752 0.01782 0.01963 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02144 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02409 Eigenvalues --- 0.02446 0.02684 0.02937 0.03765 0.04612 Eigenvalues --- 0.04834 0.04929 0.05347 0.05503 0.05595 Eigenvalues --- 0.05625 0.05816 0.05898 0.06558 0.07227 Eigenvalues --- 0.07966 0.08256 0.08402 0.09412 0.12569 Eigenvalues --- 0.13890 0.14874 0.15550 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16031 Eigenvalues --- 0.16061 0.16095 0.16123 0.16425 0.17144 Eigenvalues --- 0.17771 0.18939 0.19474 0.20210 0.21987 Eigenvalues --- 0.22439 0.22746 0.23007 0.23969 0.23991 Eigenvalues --- 0.24205 0.24371 0.24884 0.24965 0.25020 Eigenvalues --- 0.25096 0.25618 0.25781 0.26214 0.26470 Eigenvalues --- 0.28056 0.28352 0.28910 0.29427 0.30643 Eigenvalues --- 0.31395 0.32003 0.33308 0.34384 0.34444 Eigenvalues --- 0.34548 0.34709 0.34736 0.34858 0.35148 Eigenvalues --- 0.35382 0.35434 0.35465 0.35540 0.35626 Eigenvalues --- 0.35669 0.35700 0.35847 0.36020 0.36208 Eigenvalues --- 0.36264 0.40782 0.41261 0.41473 0.41611 Eigenvalues --- 0.42139 0.42688 0.44119 0.44374 0.45282 Eigenvalues --- 0.45679 0.46285 0.46338 0.46983 0.47123 Eigenvalues --- 0.47194 0.48239 0.48721 0.49702 0.50764 Eigenvalues --- 0.51269 0.53013 0.53696 0.55427 0.59691 Eigenvalues --- 0.62401 0.63476 1.25639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.06320326D-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: 0.40323 0.59677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65947 0.00000 -0.00000 0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 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-0.00000 0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.805371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779741 2.571916 2 9 0 -3.577713 -1.139377 1.743043 3 9 0 -7.049495 -1.127889 -1.420578 4 8 0 -0.882475 0.274264 -1.279842 5 7 0 -2.122204 2.064593 0.712259 6 7 0 1.551520 -1.020708 0.240344 7 7 0 -1.799306 2.770923 -0.407626 8 7 0 -3.447535 3.818514 0.734526 9 7 0 8.667949 0.997583 -1.656684 10 6 0 -1.573668 -0.217522 -0.146144 11 6 0 -0.893197 -1.575571 0.259524 12 6 0 -1.443140 0.809670 1.014599 13 6 0 -3.058501 -0.466904 -0.481500 14 6 0 -0.817703 -2.546636 -0.933209 15 6 0 0.479843 -1.401609 0.870015 16 6 0 -3.987538 -0.910940 0.464907 17 6 0 -3.547697 -0.259337 -1.777333 18 6 0 2.666005 -0.992334 1.062349 19 6 0 -5.327030 -1.140652 0.184133 20 6 0 -4.884639 -0.475749 -2.111485 21 6 0 -3.105100 2.705768 1.373531 22 6 0 2.426251 -1.373270 2.361508 23 6 0 -5.752016 -0.913003 -1.119122 24 6 0 3.961065 -0.571656 0.497225 25 6 0 -2.625352 3.807705 -0.347584 26 6 0 5.140636 -0.577289 1.264789 27 6 0 4.032763 -0.150764 -0.843138 28 6 0 6.350606 -0.175352 0.717313 29 6 0 5.237998 0.253142 -1.402094 30 6 0 6.408467 0.244199 -0.624154 31 6 0 7.654376 0.659501 -1.193630 32 1 0 -1.532750 -2.017327 1.027979 33 1 0 -0.384687 1.023920 1.175167 34 1 0 -1.874323 0.421567 1.936263 35 1 0 -0.168713 -2.145021 -1.712407 36 1 0 -1.810740 -2.717942 -1.355527 37 1 0 -0.414580 -3.508321 -0.604840 38 1 0 -1.072684 1.231629 -1.347242 39 1 0 -2.850943 0.074018 -2.536566 40 1 0 -6.007272 -1.483052 0.954145 41 1 0 -5.250567 -0.311561 -3.118363 42 1 0 -3.526917 2.336717 2.297550 43 1 0 3.115758 -1.435861 3.190192 44 1 0 -2.626834 4.576632 -1.107671 45 1 0 5.120041 -0.900916 2.299514 46 1 0 3.128134 -0.144118 -1.438748 47 1 0 7.251976 -0.185263 1.320031 48 1 0 5.279296 0.576154 -2.436554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665471 4.289583 6.325977 0.000000 5 N 5.154488 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820584 7 N 6.013148 4.804015 6.617500 2.799043 1.362831 8 N 7.242614 5.061100 6.487333 4.816526 2.198463 9 N 9.384205 12.887241 15.862265 9.585186 11.098550 10 C 3.910775 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742030 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951302 14 C 3.921295 4.093941 6.409806 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691600 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043812 3.891663 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188590 5.935265 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190165 5.228138 6.633416 25 C 7.157676 5.454478 6.714496 4.048695 2.101158 26 C 4.723067 8.749530 12.494545 6.593797 7.748140 27 C 4.999944 8.098459 11.140227 4.952870 6.723889 28 C 6.100916 10.027612 13.602964 7.517197 8.763897 29 C 6.319805 9.462968 12.364873 6.121730 7.869207 30 C 6.794745 10.355757 13.551150 7.320428 8.824522 31 C 8.222122 11.748185 14.813849 8.545974 10.059235 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336381 3.898430 7.469126 2.614736 2.077559 34 H 3.494537 2.318495 6.360158 3.368797 2.063774 35 H 4.399913 4.957090 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219712 37 H 3.803863 4.596723 7.096055 3.870724 5.975626 38 H 5.272799 4.631058 6.426116 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343997 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952686 3.520410 6.183569 4.903521 2.135513 43 H 2.455643 6.854539 11.166307 6.236313 6.769755 44 H 8.089634 6.457825 7.224915 4.645729 3.142791 45 H 4.451920 8.718799 12.727459 7.086821 7.985220 46 H 4.934441 7.488839 10.225080 4.035502 6.088619 47 H 6.797086 10.879864 14.592175 8.552181 9.659528 48 H 7.142884 9.942770 12.487396 6.276666 8.180017 6 7 8 9 10 6 N 0.000000 7 N 5.101408 0.000000 8 N 6.975159 2.262437 0.000000 9 N 7.636477 10.689635 12.667300 0.000000 10 C 3.249812 3.008337 4.536138 10.423480 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594126 2.448692 3.626180 10.459694 1.555469 13 C 4.698941 3.474846 4.471563 11.875833 1.542525 14 C 3.052687 5.432883 7.086077 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767813 12.973241 2.584760 17 C 5.536490 3.757053 4.790442 12.280734 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879825 5.300513 5.331863 14.276557 3.879301 20 C 6.874025 4.792004 5.348433 13.640022 3.858987 21 C 6.070819 2.209495 1.328079 12.276188 3.633225 22 C 2.321377 6.534353 8.006438 7.792663 4.860393 23 C 7.429763 5.449905 5.579776 14.555917 4.346145 24 C 2.464456 6.721120 8.614944 5.408936 5.583243 25 C 6.411357 1.326979 1.359067 11.711071 4.165222 26 C 3.758705 7.884814 9.662347 4.843260 6.870374 27 C 2.843819 6.537504 8.613888 4.844121 5.649985 28 C 4.896260 8.738827 10.580872 3.518766 7.971290 29 C 4.232071 7.540015 9.628889 3.519030 6.942459 30 C 5.092866 8.590620 10.571779 2.595952 8.009754 31 C 6.490319 9.718436 11.702546 1.164495 9.328622 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967035 2.749255 4.169528 9.485267 2.168114 34 H 4.085670 3.319475 3.931719 11.152603 2.198919 35 H 2.834874 5.341142 7.232006 9.379001 2.853477 36 H 4.090500 5.570125 7.054976 11.121994 2.787635 37 H 3.281478 6.433138 8.042091 10.193227 3.518983 38 H 3.805246 1.944295 4.082358 9.748357 1.947732 39 H 5.318959 3.593275 5.007716 11.589307 2.725903 40 H 7.606485 6.136588 5.891273 15.110662 4.740153 41 H 7.619198 5.362929 5.929013 14.056154 4.728903 42 H 6.426112 3.239005 2.155242 12.889686 4.038683 43 H 3.364639 7.402647 8.758743 7.761487 5.882703 44 H 7.113790 2.106051 2.154526 11.860992 5.001761 45 H 4.121757 8.287845 9.905835 5.643000 7.159190 46 H 2.464441 5.817245 7.979035 5.660436 4.876797 47 H 5.861646 9.677269 11.439081 3.502133 8.946658 48 H 4.859225 7.683759 9.834949 3.502681 7.269045 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601890 7.088242 5.365008 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197924 6.732931 8.383767 6.649159 4.749562 27 C 5.245095 5.861667 7.107514 5.410669 4.137964 28 C 7.392081 7.861370 9.489650 7.728639 5.999407 29 C 6.610349 7.126552 8.378416 6.688059 5.526366 30 C 7.576724 8.040709 9.494709 7.752535 6.331651 31 C 8.953670 9.362886 10.795446 9.062189 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656370 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451726 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385589 6.903076 8.649332 6.958139 4.881147 46 H 4.593940 5.274957 6.268569 4.647288 3.731637 47 H 8.330755 8.757181 10.470471 8.704763 6.895201 48 H 7.070956 7.560167 8.627228 7.013220 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851921 1.474285 9.310773 9.222855 25 C 4.978083 4.408598 7.281947 5.662864 5.153999 26 C 9.169226 9.211012 2.517348 10.538369 10.579021 27 C 8.161745 7.638579 2.491415 9.467887 9.013012 28 C 10.367354 10.208170 3.789828 11.729590 11.589784 29 C 9.484266 8.808626 3.773571 10.773978 10.173608 30 C 10.516526 10.035366 4.287112 11.844536 11.413357 31 C 11.863861 11.254840 5.718553 13.177848 12.623714 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899336 4.129723 4.835020 4.175126 5.123617 35 H 4.565860 3.870085 4.130808 5.586936 5.018536 36 H 3.364177 3.039685 5.372624 4.150023 3.879145 37 H 4.544973 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921240 4.972920 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449610 5.403051 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868387 4.968202 7.983515 6.453460 5.624222 45 H 9.290527 9.600104 2.749769 10.661782 10.942180 46 H 7.405721 6.685405 2.681141 8.666984 8.047800 47 H 11.295332 11.235306 4.663571 12.666271 12.615749 48 H 9.823652 8.890918 4.640233 11.059365 10.223392 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838374 2.544364 9.852565 0.000000 25 C 2.099205 7.726602 5.714577 7.954457 0.000000 26 C 8.875948 3.033853 11.155519 1.407329 9.063029 27 C 8.001406 3.787500 9.818304 1.406721 7.761801 28 C 9.906658 4.420288 12.263364 2.432160 9.877580 29 C 9.128349 4.971502 11.055333 2.432748 8.693629 30 C 10.027863 5.233395 12.225443 2.812985 9.715192 31 C 11.249171 6.641118 13.498507 4.244442 10.784238 32 H 4.989922 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880115 6.150095 4.678784 3.884432 34 H 2.655005 4.679445 5.113997 6.091721 4.152822 35 H 6.455659 4.891443 5.748316 4.940952 6.582763 36 H 6.208040 5.794531 4.341354 6.430627 6.653091 37 H 7.054627 4.629037 5.957213 5.383755 7.647087 38 H 3.702217 5.725633 5.152439 5.656194 3.169584 39 H 4.720124 7.344014 3.376327 7.484933 4.333931 40 H 5.113189 8.550850 2.165306 10.020338 6.412800 41 H 5.821032 9.491562 2.147126 9.899206 5.615810 42 H 1.080712 7.014863 5.213961 8.232234 3.158063 43 H 7.691062 1.079840 9.873246 2.951858 8.542318 44 H 3.144079 8.542260 6.316881 8.513576 1.081195 45 H 9.028763 2.735592 11.396879 2.167922 9.442953 46 H 7.408372 4.055293 8.919104 2.150477 7.064711 47 H 10.753137 5.077761 13.250769 3.414148 10.783614 48 H 9.452518 5.912826 11.209061 3.415005 8.791483 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753355 4.996729 6.856534 6.233054 7.070534 34 H 7.117460 6.553342 8.336163 7.858632 8.671320 35 H 6.285750 4.731288 7.230813 5.922837 7.081804 36 H 7.731111 6.403083 8.795965 7.649459 8.767243 37 H 6.553387 5.577529 7.656664 6.836363 7.786895 38 H 6.978556 5.313260 7.832447 6.386326 7.580600 39 H 8.873547 7.092505 9.763115 8.170072 9.456371 40 H 11.188957 10.286279 12.429133 11.619911 12.634279 41 H 11.280945 9.559431 12.219582 10.643048 11.935787 42 H 9.202418 8.555714 10.313734 9.739219 10.565360 43 H 2.923089 4.331296 4.262424 5.333453 5.311663 44 H 9.618995 8.171199 10.320192 8.979690 10.031971 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388714 3.254059 0.000000 34 H 10.032395 2.624854 1.777951 0.000000 35 H 8.326776 3.063759 4.292658 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100850 2.477795 4.869346 4.902252 1.773623 38 H 8.747143 4.050809 2.622791 3.475662 3.514580 39 H 10.606979 4.337896 4.556501 4.591381 3.577392 40 H 13.994432 4.506911 6.160133 4.655471 6.452711 41 H 13.083773 5.824427 6.625308 6.122561 5.582431 42 H 11.833119 4.954413 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729055 5.470218 5.943578 44 H 11.002481 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938954 7.127555 6.753830 46 H 4.603559 5.596204 4.531752 6.060963 3.866225 47 H 2.682171 8.978484 7.733157 9.167187 8.252451 48 H 2.681943 8.070508 6.732438 8.385683 6.132697 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946759 6.149013 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793016 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380096 4.748425 43 H 6.824784 5.582172 6.726579 8.406962 9.393179 44 H 7.344267 8.397224 3.696190 4.729218 7.238662 45 H 8.043421 6.772434 7.496428 9.374153 11.223458 46 H 5.569916 4.956216 4.421304 6.082939 9.538046 47 H 9.782939 8.574609 8.855614 10.817094 13.327633 48 H 7.892293 7.242812 6.477955 8.146344 11.963435 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538373 7.691182 0.000000 44 H 5.900956 4.174074 9.359437 0.000000 45 H 11.715385 9.233209 2.257570 10.080998 0.000000 46 H 8.547033 8.025221 4.805813 7.450822 4.302911 47 H 13.267587 11.113076 4.708481 11.232109 2.452895 48 H 10.589188 10.151882 6.355263 8.959724 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275610467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2872. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003317 -0.000002365 2 9 0.000000457 -0.000002867 -0.000000781 3 9 -0.000000052 0.000000829 -0.000000192 4 8 -0.000000280 0.000001550 0.000000620 5 7 -0.000000196 -0.000001251 0.000003163 6 7 0.000000228 -0.000000092 -0.000001526 7 7 -0.000000497 0.000000265 0.000004105 8 7 -0.000000476 -0.000001487 0.000005787 9 7 -0.000000419 0.000003475 -0.000000000 10 6 0.000000044 -0.000000043 0.000000100 11 6 0.000000252 -0.000000498 -0.000001835 12 6 0.000000025 -0.000001568 0.000001442 13 6 0.000000003 0.000000175 0.000000022 14 6 0.000000211 0.000001088 -0.000003134 15 6 0.000000303 -0.000001111 -0.000001781 16 6 0.000000144 -0.000001246 -0.000000396 17 6 -0.000000303 0.000001823 0.000000320 18 6 0.000000319 -0.000001047 -0.000001592 19 6 0.000000184 -0.000001046 -0.000000533 20 6 -0.000000317 0.000002053 0.000000333 21 6 -0.000000195 -0.000002326 0.000004289 22 6 0.000000571 -0.000002796 -0.000002120 23 6 -0.000000055 0.000000621 -0.000000136 24 6 0.000000164 -0.000000095 -0.000001293 25 6 -0.000000589 0.000000006 0.000005614 26 6 0.000000273 -0.000000938 -0.000001511 27 6 -0.000000132 0.000001695 -0.000000729 28 6 0.000000130 -0.000000034 -0.000001162 29 6 -0.000000268 0.000002625 -0.000000417 30 6 -0.000000139 0.000001765 -0.000000627 31 6 -0.000000351 0.000002686 -0.000000258 32 1 0.000000454 -0.000001616 -0.000002298 33 1 0.000000035 -0.000001637 0.000001553 34 1 0.000000245 -0.000002882 0.000001006 35 1 0.000000023 0.000002238 -0.000002699 36 1 0.000000161 0.000001517 -0.000003185 37 1 0.000000406 0.000000729 -0.000004466 38 1 -0.000000412 0.000001615 0.000001951 39 1 -0.000000434 0.000002932 0.000000702 40 1 0.000000373 -0.000002175 -0.000000849 41 1 -0.000000479 0.000003350 0.000000590 42 1 0.000000020 -0.000003593 0.000003816 43 1 0.000000723 -0.000003795 -0.000002319 44 1 -0.000000876 0.000001072 0.000006641 45 1 0.000000506 -0.000002309 -0.000001931 46 1 -0.000000230 0.000002355 -0.000000595 47 1 0.000000236 -0.000000693 -0.000001332 48 1 -0.000000501 0.000003998 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= -1.36D-12 DEPred=-3.81D-12 R= 3.59D-01 Trust test= 3.59D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00241 0.00308 0.00334 0.00539 Eigenvalues --- 0.00700 0.00964 0.01411 0.01440 0.01479 Eigenvalues --- 0.01753 0.01773 0.01961 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02409 Eigenvalues --- 0.02446 0.02687 0.02938 0.03762 0.04688 Eigenvalues --- 0.04833 0.04944 0.05351 0.05505 0.05619 Eigenvalues --- 0.05625 0.05829 0.05887 0.06560 0.07234 Eigenvalues --- 0.07938 0.08261 0.08404 0.09414 0.12611 Eigenvalues --- 0.13924 0.14936 0.15623 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16031 Eigenvalues --- 0.16058 0.16097 0.16123 0.16438 0.17144 Eigenvalues --- 0.17769 0.18934 0.19547 0.20225 0.21990 Eigenvalues --- 0.22442 0.22754 0.23058 0.23998 0.24011 Eigenvalues --- 0.24209 0.24371 0.24885 0.24971 0.25041 Eigenvalues --- 0.25094 0.25626 0.25785 0.26221 0.26474 Eigenvalues --- 0.28049 0.28336 0.28939 0.29451 0.30678 Eigenvalues --- 0.31540 0.31984 0.33055 0.34389 0.34444 Eigenvalues --- 0.34547 0.34696 0.34740 0.34860 0.35151 Eigenvalues --- 0.35381 0.35435 0.35465 0.35540 0.35627 Eigenvalues --- 0.35668 0.35699 0.35832 0.36026 0.36181 Eigenvalues --- 0.36219 0.40796 0.41272 0.41497 0.41640 Eigenvalues --- 0.42140 0.42692 0.44101 0.44426 0.45260 Eigenvalues --- 0.45690 0.46288 0.46370 0.46965 0.47124 Eigenvalues --- 0.47204 0.48236 0.48697 0.49735 0.50844 Eigenvalues --- 0.51285 0.53051 0.53710 0.55437 0.59700 Eigenvalues --- 0.62209 0.63498 1.25689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.11024963D-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: 0.78659 0.21341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 0.00000 -0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 -0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 0.00000 -0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 -0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 -0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 0.00000 -0.00000 0.00000 0.00000 1.87309 A24 1.89725 0.00000 -0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 -0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 0.00000 1.92870 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 -0.00000 0.00000 0.00000 1.88947 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 -0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 0.00000 -0.00000 0.00000 0.00000 2.09023 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07734 -0.00000 0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 0.00000 -0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 A49 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.918812D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779739 2.571916 2 9 0 -3.577713 -1.139378 1.743042 3 9 0 -7.049495 -1.127890 -1.420578 4 8 0 -0.882475 0.274266 -1.279842 5 7 0 -2.122205 2.064593 0.712260 6 7 0 1.551520 -1.020708 0.240343 7 7 0 -1.799307 2.770924 -0.407625 8 7 0 -3.447537 3.818514 0.734528 9 7 0 8.667950 0.997580 -1.656684 10 6 0 -1.573668 -0.217522 -0.146143 11 6 0 -0.893197 -1.575570 0.259523 12 6 0 -1.443141 0.809670 1.014599 13 6 0 -3.058501 -0.466903 -0.481500 14 6 0 -0.817703 -2.546635 -0.933210 15 6 0 0.479843 -1.401609 0.870014 16 6 0 -3.987538 -0.910941 0.464906 17 6 0 -3.547697 -0.259336 -1.777333 18 6 0 2.666005 -0.992333 1.062348 19 6 0 -5.327030 -1.140653 0.184132 20 6 0 -4.884639 -0.475748 -2.111485 21 6 0 -3.105102 2.705767 1.373533 22 6 0 2.426251 -1.373268 2.361508 23 6 0 -5.752016 -0.913003 -1.119123 24 6 0 3.961065 -0.571656 0.497225 25 6 0 -2.625353 3.807706 -0.347582 26 6 0 5.140635 -0.577286 1.264790 27 6 0 4.032765 -0.150769 -0.843140 28 6 0 6.350606 -0.175350 0.717314 29 6 0 5.238000 0.253137 -1.402096 30 6 0 6.408468 0.244197 -0.624155 31 6 0 7.654377 0.659499 -1.193630 32 1 0 -1.532750 -2.017327 1.027978 33 1 0 -0.384687 1.023921 1.175168 34 1 0 -1.874323 0.421567 1.936263 35 1 0 -0.168712 -2.145019 -1.712407 36 1 0 -1.810739 -2.717941 -1.355528 37 1 0 -0.414579 -3.508320 -0.604842 38 1 0 -1.072685 1.231630 -1.347241 39 1 0 -2.850943 0.074019 -2.536566 40 1 0 -6.007272 -1.483054 0.954144 41 1 0 -5.250567 -0.311560 -3.118363 42 1 0 -3.526918 2.336716 2.297551 43 1 0 3.115758 -1.435860 3.190192 44 1 0 -2.626836 4.576633 -1.107668 45 1 0 5.120040 -0.900909 2.299516 46 1 0 3.128136 -0.144125 -1.438750 47 1 0 7.251975 -0.185258 1.320033 48 1 0 5.279298 0.576145 -2.436557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466497 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665471 4.289583 6.325977 0.000000 5 N 5.154487 3.666940 6.246529 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148373 4.820585 7 N 6.013147 4.804015 6.617499 2.799043 1.362831 8 N 7.242613 5.061101 6.487334 4.816526 2.198463 9 N 9.384205 12.887242 15.862265 9.585188 11.098553 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742029 2.980909 6.412132 2.421872 1.458550 13 C 5.065588 2.381259 4.152928 2.433468 2.951302 14 C 3.921295 4.093941 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270070 1.361533 3.602457 3.753702 3.520576 17 C 6.310336 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282434 10.028671 4.436422 5.691601 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452812 4.123814 2.364158 4.155896 4.696585 21 C 6.043810 3.891663 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188590 5.935264 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190166 5.228138 6.633417 25 C 7.157675 5.454479 6.714496 4.048695 2.101158 26 C 4.723067 8.749530 12.494545 6.593796 7.748140 27 C 4.999944 8.098460 11.140228 4.952872 6.723894 28 C 6.100916 10.027612 13.602964 7.517197 8.763898 29 C 6.319805 9.462969 12.364874 6.121732 7.869211 30 C 6.794745 10.355757 13.551150 7.320429 8.824524 31 C 8.222122 11.748185 14.813849 8.545975 10.059238 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336380 3.898430 7.469126 2.614736 2.077559 34 H 3.494536 2.318495 6.360158 3.368797 2.063774 35 H 4.399914 4.957089 6.961673 2.559201 5.236027 36 H 4.789104 3.900666 5.475131 3.133800 5.219712 37 H 3.803864 4.596723 7.096054 3.870724 5.975626 38 H 5.272799 4.631058 6.426116 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343997 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604805 4.775309 5.486932 42 H 5.952685 3.520410 6.183569 4.903521 2.135514 43 H 2.455643 6.854538 11.166307 6.236313 6.769754 44 H 8.089633 6.457825 7.224915 4.645729 3.142791 45 H 4.451920 8.718798 12.727459 7.086820 7.985217 46 H 4.934441 7.488841 10.225082 4.035505 6.088626 47 H 6.797086 10.879864 14.592175 8.552180 9.659528 48 H 7.142884 9.942772 12.487397 6.276669 8.180023 6 7 8 9 10 6 N 0.000000 7 N 5.101409 0.000000 8 N 6.975160 2.262437 0.000000 9 N 7.636477 10.689638 12.667304 0.000000 10 C 3.249812 3.008337 4.536138 10.423481 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594127 2.448692 3.626180 10.459696 1.555469 13 C 4.698941 3.474846 4.471563 11.875834 1.542525 14 C 3.052686 5.432883 7.086077 10.151970 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371018 4.767813 12.973241 2.584760 17 C 5.536490 3.757053 4.790442 12.280735 2.561117 18 C 1.385126 6.021789 7.786341 6.883040 4.476116 19 C 6.879825 5.300513 5.331863 14.276558 3.879301 20 C 6.874025 4.792003 5.348434 13.640023 3.858987 21 C 6.070820 2.209495 1.328079 12.276191 3.633225 22 C 2.321377 6.534353 8.006438 7.792663 4.860393 23 C 7.429764 5.449905 5.579776 14.555917 4.346145 24 C 2.464456 6.721122 8.614945 5.408936 5.583243 25 C 6.411358 1.326979 1.359067 11.711074 4.165222 26 C 3.758705 7.884813 9.662346 4.843260 6.870374 27 C 2.843819 6.537508 8.613893 4.844121 5.649986 28 C 4.896260 8.738827 10.580872 3.518766 7.971290 29 C 4.232071 7.540020 9.628895 3.519030 6.942460 30 C 5.092866 8.590623 10.571782 2.595952 8.009755 31 C 6.490319 9.718439 11.702549 1.164495 9.328623 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967036 2.749255 4.169528 9.485269 2.168114 34 H 4.085670 3.319475 3.931719 11.152605 2.198919 35 H 2.834874 5.341142 7.232006 9.379000 2.853477 36 H 4.090500 5.570125 7.054976 11.121993 2.787635 37 H 3.281477 6.433138 8.042092 10.193225 3.518983 38 H 3.805247 1.944295 4.082359 9.748359 1.947732 39 H 5.318960 3.593275 5.007716 11.589308 2.725903 40 H 7.606485 6.136588 5.891273 15.110663 4.740153 41 H 7.619199 5.362929 5.929013 14.056154 4.728903 42 H 6.426113 3.239005 2.155242 12.889689 4.038683 43 H 3.364639 7.402647 8.758742 7.761487 5.882703 44 H 7.113791 2.106051 2.154526 11.860996 5.001761 45 H 4.121757 8.287842 9.905832 5.643000 7.159189 46 H 2.464441 5.817252 7.979042 5.660436 4.876800 47 H 5.861646 9.677268 11.439080 3.502133 8.946658 48 H 4.859225 7.683766 9.834957 3.502681 7.269047 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952270 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771049 4.823755 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175838 5.475025 22 C 3.934209 4.642368 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601891 7.088243 5.365008 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197924 6.732931 8.383767 6.649160 4.749562 27 C 5.245095 5.861670 7.107515 5.410667 4.137964 28 C 7.392081 7.861370 9.489650 7.728640 5.999407 29 C 6.610349 7.126555 8.378417 6.688057 5.526366 30 C 7.576724 8.040711 9.494709 7.752535 6.331651 31 C 8.953670 9.362888 10.795447 9.062188 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427670 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656370 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528035 7.248563 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385589 6.903074 8.649332 6.958140 4.881147 46 H 4.593940 5.274962 6.268571 4.647286 3.731636 47 H 8.330755 8.757181 10.470471 8.704763 6.895201 48 H 7.070956 7.560172 8.627229 7.013218 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056577 8.617559 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851922 1.474285 9.310773 9.222855 25 C 4.978083 4.408598 7.281947 5.662864 5.153999 26 C 9.169225 9.211011 2.517348 10.538369 10.579021 27 C 8.161746 7.638580 2.491415 9.467888 9.013013 28 C 10.367354 10.208170 3.789828 11.729590 11.589784 29 C 9.484267 8.808627 3.773571 10.773979 10.173610 30 C 10.516527 10.035367 4.287112 11.844536 11.413358 31 C 11.863862 11.254841 5.718553 13.177849 12.623715 32 H 2.750841 3.875606 4.322191 3.984620 4.844364 33 H 4.150746 4.513163 3.658515 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123616 35 H 4.565860 3.870085 4.130808 5.586936 5.018536 36 H 3.364177 3.039685 5.372624 4.150023 3.879144 37 H 4.544973 4.663375 4.312738 5.510036 5.607843 38 H 4.046092 2.921240 4.972921 5.106102 4.246199 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138669 4.449611 5.403051 43 H 7.626240 8.394174 2.219619 8.966839 9.645514 44 H 5.868387 4.968202 7.983516 6.453460 5.624222 45 H 9.290526 9.600103 2.749769 10.661782 10.942180 46 H 7.405723 6.685406 2.681141 8.666986 8.047802 47 H 11.295332 11.235306 4.663571 12.666271 12.615749 48 H 9.823654 8.890920 4.640233 11.059367 10.223394 21 22 23 24 25 21 C 0.000000 22 C 6.943377 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838376 2.544364 9.852565 0.000000 25 C 2.099205 7.726601 5.714577 7.954459 0.000000 26 C 8.875947 3.033853 11.155519 1.407329 9.063028 27 C 8.001410 3.787500 9.818304 1.406721 7.761806 28 C 9.906658 4.420288 12.263364 2.432160 9.877580 29 C 9.128354 4.971502 11.055334 2.432748 8.693634 30 C 10.027865 5.233395 12.225444 2.812985 9.715195 31 C 11.249174 6.641118 13.498507 4.244442 10.784242 32 H 4.989922 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880115 6.150094 4.678786 3.884432 34 H 2.655005 4.679445 5.113997 6.091722 4.152822 35 H 6.455660 4.891444 5.748316 4.940952 6.582763 36 H 6.208040 5.794531 4.341353 6.430627 6.653091 37 H 7.054627 4.629038 5.957213 5.383754 7.647087 38 H 3.702217 5.725633 5.152439 5.656194 3.169584 39 H 4.720124 7.344014 3.376327 7.484934 4.333931 40 H 5.113189 8.550850 2.165306 10.020338 6.412800 41 H 5.821032 9.491562 2.147126 9.899207 5.615810 42 H 1.080712 7.014862 5.213962 8.232235 3.158063 43 H 7.691061 1.079840 9.873246 2.951858 8.542317 44 H 3.144079 8.542259 6.316881 8.513577 1.081195 45 H 9.028760 2.735592 11.396878 2.167922 9.442950 46 H 7.408378 4.055293 8.919105 2.150477 7.064719 47 H 10.753136 5.077761 13.250769 3.414148 10.783613 48 H 9.452525 5.912826 11.209063 3.415005 8.791491 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831096 6.161175 8.101648 7.543429 8.420628 33 H 5.753354 4.996733 6.856534 6.233057 7.070537 34 H 7.117459 6.553345 8.336163 7.858635 8.671322 35 H 6.285751 4.731286 7.230813 5.922836 7.081804 36 H 7.731111 6.403082 8.795965 7.649457 8.767242 37 H 6.553387 5.577526 7.656665 6.836360 7.786894 38 H 6.978555 5.313263 7.832447 6.386329 7.580602 39 H 8.873547 7.092506 9.763115 8.170073 9.456371 40 H 11.188957 10.286280 12.429133 11.619912 12.634279 41 H 11.280945 9.559432 12.219582 10.643049 11.935788 42 H 9.202417 8.555719 10.313734 9.739223 10.565363 43 H 2.923089 4.331296 4.262424 5.333453 5.311663 44 H 9.618994 8.171204 10.320192 8.979696 10.031974 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388717 3.254059 0.000000 34 H 10.032396 2.624854 1.777951 0.000000 35 H 8.326775 3.063759 4.292659 4.775905 0.000000 36 H 10.050958 2.499848 4.737043 4.549334 1.775347 37 H 9.100848 2.477795 4.869346 4.902252 1.773623 38 H 8.747145 4.050809 2.622791 3.475662 3.514580 39 H 10.606979 4.337896 4.556501 4.591381 3.577392 40 H 13.994432 4.506911 6.160132 4.655470 6.452711 41 H 13.083774 5.824427 6.625308 6.122561 5.582431 42 H 11.833122 4.954413 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729055 5.470218 5.943579 44 H 11.002485 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864605 5.938952 7.127553 6.753831 46 H 4.603559 5.596203 4.531758 6.060967 3.866222 47 H 2.682171 8.978484 7.733157 9.167186 8.252452 48 H 2.681943 8.070508 6.732443 8.385687 6.132695 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743478 2.432439 0.000000 40 H 4.946758 6.149013 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793016 2.499071 4.304686 42 H 6.468370 7.230144 4.530893 5.380096 4.748425 43 H 6.824784 5.582172 6.726578 8.406962 9.393179 44 H 7.344267 8.397224 3.696190 4.729218 7.238662 45 H 8.043423 6.772436 7.496426 9.374153 11.223457 46 H 5.569914 4.956212 4.421309 6.082940 9.538047 47 H 9.782940 8.574610 8.855613 10.817094 13.327633 48 H 7.892291 7.242808 6.477959 8.146346 11.963437 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538373 7.691182 0.000000 44 H 5.900956 4.174074 9.359437 0.000000 45 H 11.715384 9.233206 2.257570 10.080995 0.000000 46 H 8.547034 8.025227 4.805813 7.450830 4.302911 47 H 13.267587 11.113075 4.708481 11.232108 2.452895 48 H 10.589190 10.151888 6.355263 8.959732 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275170708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2464 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2286 79. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000003309 -0.000002362 2 9 0.000000468 -0.000002871 -0.000000744 3 9 0.000000002 0.000000841 -0.000000178 4 8 -0.000000272 0.000001543 0.000000611 5 7 -0.000000150 -0.000001227 0.000003089 6 7 0.000000328 -0.000000054 -0.000001586 7 7 -0.000000547 0.000000311 0.000004123 8 7 -0.000000522 -0.000001453 0.000005818 9 7 -0.000000427 0.000003473 0.000000003 10 6 0.000000084 -0.000000013 0.000000097 11 6 0.000000236 -0.000000510 -0.000001881 12 6 0.000000022 -0.000001569 0.000001461 13 6 0.000000067 0.000000177 0.000000047 14 6 0.000000215 0.000001079 -0.000003139 15 6 0.000000231 -0.000001146 -0.000001706 16 6 0.000000048 -0.000001275 -0.000000366 17 6 -0.000000369 0.000001833 0.000000222 18 6 0.000000354 -0.000001064 -0.000001496 19 6 0.000000158 -0.000001033 -0.000000593 20 6 -0.000000354 0.000002033 0.000000374 21 6 -0.000000225 -0.000002332 0.000004323 22 6 0.000000554 -0.000002786 -0.000002178 23 6 -0.000000044 0.000000620 -0.000000134 24 6 0.000000167 -0.000000098 -0.000001277 25 6 -0.000000491 -0.000000082 0.000005566 26 6 0.000000218 -0.000000951 -0.000001528 27 6 -0.000000154 0.000001684 -0.000000690 28 6 0.000000112 -0.000000064 -0.000001094 29 6 -0.000000325 0.000002635 -0.000000456 30 6 -0.000000135 0.000001766 -0.000000619 31 6 -0.000000266 0.000002714 -0.000000297 32 1 0.000000444 -0.000001620 -0.000002281 33 1 0.000000045 -0.000001643 0.000001551 34 1 0.000000239 -0.000002890 0.000001016 35 1 0.000000027 0.000002243 -0.000002701 36 1 0.000000155 0.000001518 -0.000003185 37 1 0.000000407 0.000000727 -0.000004462 38 1 -0.000000421 0.000001619 0.000001957 39 1 -0.000000417 0.000002935 0.000000702 40 1 0.000000387 -0.000002170 -0.000000851 41 1 -0.000000467 0.000003349 0.000000599 42 1 0.000000013 -0.000003597 0.000003832 43 1 0.000000697 -0.000003793 -0.000002349 44 1 -0.000000887 0.000001084 0.000006642 45 1 0.000000515 -0.000002315 -0.000001948 46 1 -0.000000227 0.000002367 -0.000000598 47 1 0.000000252 -0.000000701 -0.000001335 48 1 -0.000000497 0.000004014 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001814 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 0.000000028 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 Trust test= 0.00D+00 RLast= 6.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00241 0.00295 0.00323 0.00537 Eigenvalues --- 0.00700 0.00965 0.01412 0.01440 0.01481 Eigenvalues --- 0.01753 0.01778 0.01963 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02408 Eigenvalues --- 0.02446 0.02685 0.02938 0.03765 0.04632 Eigenvalues --- 0.04830 0.04930 0.05351 0.05503 0.05603 Eigenvalues --- 0.05625 0.05821 0.05889 0.06558 0.07238 Eigenvalues --- 0.07971 0.08261 0.08404 0.09414 0.12582 Eigenvalues --- 0.13888 0.14880 0.15582 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16031 Eigenvalues --- 0.16055 0.16097 0.16123 0.16441 0.17141 Eigenvalues --- 0.17768 0.18920 0.19491 0.20216 0.21983 Eigenvalues --- 0.22442 0.22745 0.23018 0.23979 0.23997 Eigenvalues --- 0.24206 0.24368 0.24884 0.24964 0.25039 Eigenvalues --- 0.25094 0.25626 0.25787 0.26214 0.26461 Eigenvalues --- 0.28085 0.28346 0.28915 0.29461 0.30633 Eigenvalues --- 0.31456 0.32110 0.33261 0.34385 0.34444 Eigenvalues --- 0.34548 0.34708 0.34740 0.34858 0.35148 Eigenvalues --- 0.35367 0.35435 0.35464 0.35540 0.35628 Eigenvalues --- 0.35668 0.35695 0.35838 0.36020 0.36191 Eigenvalues --- 0.36261 0.40759 0.41273 0.41500 0.41560 Eigenvalues --- 0.42126 0.42684 0.44089 0.44534 0.45307 Eigenvalues --- 0.45681 0.46289 0.46354 0.46967 0.47127 Eigenvalues --- 0.47215 0.48226 0.48672 0.49761 0.50703 Eigenvalues --- 0.51291 0.53034 0.53718 0.55441 0.59710 Eigenvalues --- 0.62205 0.63525 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.48688545D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.97933922D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 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-0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.021902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779737 2.571925 2 9 0 -3.577713 -1.139360 1.743052 3 9 0 -7.049497 -1.127897 -1.420567 4 8 0 -0.882474 0.274249 -1.279848 5 7 0 -2.122199 2.064597 0.712238 6 7 0 1.551518 -1.020709 0.240351 7 7 0 -1.799298 2.770917 -0.407653 8 7 0 -3.447527 3.818521 0.734490 9 7 0 8.667939 0.997609 -1.656677 10 6 0 -1.573667 -0.217526 -0.146145 11 6 0 -0.893198 -1.575572 0.259534 12 6 0 -1.443137 0.809676 1.014589 13 6 0 -3.058501 -0.466908 -0.481498 14 6 0 -0.817705 -2.546647 -0.933191 15 6 0 0.479842 -1.401608 0.870024 16 6 0 -3.987538 -0.910935 0.464914 17 6 0 -3.547697 -0.259354 -1.777333 18 6 0 2.666004 -0.992335 1.062354 19 6 0 -5.327030 -1.140647 0.184142 20 6 0 -4.884640 -0.475767 -2.111482 21 6 0 -3.105094 2.705779 1.373505 22 6 0 2.426252 -1.373268 2.361515 23 6 0 -5.752017 -0.913010 -1.119115 24 6 0 3.961063 -0.571656 0.497229 25 6 0 -2.625343 3.807701 -0.347620 26 6 0 5.140651 -0.577372 1.264767 27 6 0 4.032743 -0.150679 -0.843108 28 6 0 6.350619 -0.175428 0.717292 29 6 0 5.237976 0.253235 -1.402063 30 6 0 6.408461 0.244211 -0.624149 31 6 0 7.654368 0.659521 -1.193623 32 1 0 -1.532753 -2.017322 1.027992 33 1 0 -0.384683 1.023925 1.175155 34 1 0 -1.874319 0.421581 1.936256 35 1 0 -0.168713 -2.145039 -1.712392 36 1 0 -1.810742 -2.717956 -1.355508 37 1 0 -0.414583 -3.508330 -0.604815 38 1 0 -1.072681 1.231614 -1.347255 39 1 0 -2.850942 0.073992 -2.536570 40 1 0 -6.007273 -1.483039 0.954158 41 1 0 -5.250568 -0.311588 -3.118362 42 1 0 -3.526912 2.336737 2.297527 43 1 0 3.115759 -1.435852 3.190199 44 1 0 -2.626824 4.576622 -1.107713 45 1 0 5.120070 -0.901074 2.299469 46 1 0 3.128101 -0.143971 -1.438698 47 1 0 7.252002 -0.185403 1.319989 48 1 0 5.279259 0.576315 -2.436502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665476 4.289584 6.325977 0.000000 5 N 5.154497 3.666938 6.246530 2.951384 0.000000 6 N 2.575302 5.346139 8.760570 3.148371 4.820579 7 N 6.013156 4.804014 6.617502 2.799043 1.362831 8 N 7.242623 5.061099 6.487334 4.816525 2.198463 9 N 9.384204 12.887234 15.862261 9.585179 11.098527 10 C 3.910779 2.904314 5.695405 1.415936 2.499159 11 C 2.852354 3.098020 6.397121 2.406585 3.868620 12 C 3.742038 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152927 2.433469 2.951303 14 C 3.921291 4.093944 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270072 1.361533 3.602457 3.753702 3.520575 17 C 6.310339 3.628832 3.625499 2.763266 3.691986 18 C 2.552554 6.282434 10.028671 4.436423 5.691600 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364157 4.155896 4.696587 21 C 6.043821 3.891661 6.169459 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188594 5.935270 23 C 7.539000 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662082 11.190164 5.228137 6.633410 25 C 7.157685 5.454478 6.714498 4.048694 2.101158 26 C 4.723067 8.749540 12.494550 6.593812 7.748178 27 C 4.999943 8.098441 11.140217 4.952844 6.723827 28 C 6.100915 10.027618 13.602968 7.517208 8.763925 29 C 6.319804 9.462951 12.364863 6.121706 7.869147 30 C 6.794744 10.355751 13.551147 7.320422 8.824505 31 C 8.222122 11.748178 14.813845 8.545967 10.059215 32 H 2.777828 2.337518 6.100900 3.316668 4.136328 33 H 3.336391 3.898429 7.469127 2.614737 2.077559 34 H 3.494545 2.318494 6.360158 3.368797 2.063775 35 H 4.399910 4.957092 6.961675 2.559200 5.236026 36 H 4.789101 3.900670 5.475132 3.133799 5.219712 37 H 3.803856 4.596726 7.096055 3.870724 5.975625 38 H 5.272805 4.631058 6.426118 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968394 2.577447 2.617571 5.860240 5.266692 41 H 8.409083 5.207398 2.604805 4.775309 5.486934 42 H 5.952696 3.520407 6.183568 4.903521 2.135514 43 H 2.455644 6.854539 11.166308 6.236316 6.769759 44 H 8.089642 6.457824 7.224918 4.645728 3.142791 45 H 4.451919 8.718820 12.727469 7.086850 7.985297 46 H 4.934439 7.488809 10.225063 4.035449 6.088509 47 H 6.797086 10.879878 14.592183 8.552201 9.659581 48 H 7.142883 9.942744 12.487381 6.276627 8.179922 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689609 12.667270 0.000000 10 C 3.249809 3.008337 4.536138 10.423472 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459677 1.555469 13 C 4.698939 3.474847 4.471563 11.875826 1.542525 14 C 3.052688 5.432882 7.086077 10.151977 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544693 4.371018 4.767812 12.973234 2.584760 17 C 5.536489 3.757056 4.790444 12.280729 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879824 5.300514 5.331863 14.276552 3.879302 20 C 6.874024 4.792007 5.348435 13.640018 3.858987 21 C 6.070814 2.209495 1.328079 12.276162 3.633225 22 C 2.321378 6.534358 8.006444 7.792662 4.860396 23 C 7.429762 5.449907 5.579777 14.555912 4.346145 24 C 2.464456 6.721114 8.614937 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711041 4.165222 26 C 3.758703 7.884854 9.662394 4.843260 6.870387 27 C 2.843820 6.537434 8.613814 4.844121 5.649961 28 C 4.896258 8.738856 10.580907 3.518766 7.971299 29 C 4.232071 7.539947 9.628815 3.519030 6.942436 30 C 5.092865 8.590601 10.571759 2.595952 8.009747 31 C 6.490319 9.718413 11.702520 1.164495 9.328615 32 H 3.335617 5.005933 6.148948 10.970478 2.149311 33 H 2.967029 2.749254 4.169528 9.485248 2.168114 34 H 4.085665 3.319476 3.931720 11.152587 2.198919 35 H 2.834875 5.341140 7.232005 9.379007 2.853477 36 H 4.090502 5.570125 7.054976 11.122000 2.787635 37 H 3.281481 6.433138 8.042091 10.193239 3.518983 38 H 3.805243 1.944295 4.082358 9.748343 1.947732 39 H 5.318958 3.593278 5.007718 11.589302 2.725903 40 H 7.606484 6.136589 5.891272 15.110656 4.740153 41 H 7.619198 5.362933 5.929015 14.056150 4.728903 42 H 6.426108 3.239005 2.155242 12.889662 4.038682 43 H 3.364639 7.402650 8.758748 7.761485 5.882705 44 H 7.113784 2.106051 2.154526 11.860960 5.001760 45 H 4.121753 8.287925 9.905930 5.643001 7.159216 46 H 2.464445 5.817120 7.978907 5.660436 4.876753 47 H 5.861644 9.677325 11.439149 3.502133 8.946676 48 H 4.859226 7.683651 9.834830 3.502680 7.269011 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831201 4.512468 17 C 3.595501 3.656067 1.400565 3.660211 4.953213 18 C 3.694944 4.487156 5.952269 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475024 22 C 3.934209 4.642372 6.243934 4.770237 2.452317 23 C 5.093896 5.107522 2.803675 5.201036 6.559837 24 C 4.962681 5.601885 7.088240 5.365009 3.598152 25 C 5.687583 3.498768 4.298585 6.632359 6.185607 26 C 6.197921 6.732960 8.383777 6.649140 4.749561 27 C 5.245096 5.861619 7.107496 5.410695 4.137964 28 C 7.392079 7.861390 9.489657 7.728625 5.999406 29 C 6.610351 7.126507 8.378399 6.688083 5.526366 30 C 7.576723 8.040696 9.494704 7.752540 6.331650 31 C 8.953670 9.362871 10.795440 9.062194 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752816 3.809425 3.776310 39 H 3.791045 3.890228 2.135176 3.684105 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656368 5.730187 3.432541 5.424088 7.066326 42 H 5.137706 2.884435 3.975275 6.451727 5.662779 43 H 4.967903 5.528038 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385584 6.903135 8.649352 6.958101 4.881144 46 H 4.593943 5.274871 6.268537 4.647340 3.731638 47 H 8.330752 8.757220 10.470486 8.704738 6.895200 48 H 7.070959 7.560099 8.627201 7.013259 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349217 6.861373 4.598541 5.043229 22 C 6.704294 7.352478 1.374921 8.056578 8.617561 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851920 1.474285 9.310771 9.222854 25 C 4.978083 4.408600 7.281946 5.662864 5.154001 26 C 9.169235 9.211021 2.517348 10.538376 10.579028 27 C 8.161729 7.638564 2.491415 9.467874 9.013000 28 C 10.367361 10.208177 3.789828 11.729595 11.589789 29 C 9.484250 8.808611 3.773571 10.773965 10.173597 30 C 10.516522 10.035363 4.287111 11.844532 11.413354 31 C 11.863856 11.254836 5.718553 13.177844 12.623711 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513164 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835019 4.175126 5.123617 35 H 4.565862 3.870086 4.130807 5.586939 5.018537 36 H 3.364180 3.039683 5.372623 4.150026 3.879144 37 H 4.544975 4.663374 4.312737 5.510038 5.607843 38 H 4.046093 2.921242 4.972921 5.106103 4.246201 39 H 3.357207 1.083064 6.672781 3.874098 2.149154 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757395 4.831625 7.138668 4.449609 5.403051 43 H 7.626241 8.394175 2.219619 8.966840 9.645516 44 H 5.868387 4.968204 7.983515 6.453461 5.624226 45 H 9.290545 9.600121 2.749767 10.661797 10.942194 46 H 7.405693 6.685377 2.681141 8.666961 8.047779 47 H 11.295345 11.235319 4.663571 12.666282 12.615760 48 H 9.823628 8.890895 4.640233 11.059345 10.223373 21 22 23 24 25 21 C 0.000000 22 C 6.943383 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838368 2.544364 9.852564 0.000000 25 C 2.099205 7.726607 5.714579 7.954450 0.000000 26 C 8.875991 3.033853 11.155526 1.407329 9.063074 27 C 8.001340 3.787498 9.818292 1.406721 7.761726 28 C 9.906689 4.420288 12.263369 2.432160 9.877614 29 C 9.128284 4.971501 11.055321 2.432748 8.693553 30 C 10.027844 5.233394 12.225440 2.812985 9.715171 31 C 11.249149 6.641117 13.498503 4.244442 10.784212 32 H 4.989922 4.226915 4.861251 5.705582 6.084156 33 H 3.204468 3.880121 6.150095 4.678778 3.884432 34 H 2.655006 4.679449 5.113997 6.091716 4.152822 35 H 6.455659 4.891440 5.748318 4.940953 6.582761 36 H 6.208040 5.794529 4.341355 6.430628 6.653090 37 H 7.054627 4.629033 5.957214 5.383757 7.647086 38 H 3.702216 5.725637 5.152441 5.656190 3.169583 39 H 4.720125 7.344016 3.376327 7.484933 4.333933 40 H 5.113188 8.550851 2.165306 10.020336 6.412800 41 H 5.821034 9.491563 2.147126 9.899206 5.615813 42 H 1.080712 7.014869 5.213961 8.232228 3.158063 43 H 7.691066 1.079840 9.873247 2.951857 8.542322 44 H 3.144079 8.542266 6.316884 8.513569 1.081195 45 H 9.028850 2.735594 11.396892 2.167921 9.443044 46 H 7.408257 4.055290 8.919083 2.150478 7.064579 47 H 10.753197 5.077762 13.250779 3.414148 10.783680 48 H 9.452415 5.912824 11.209043 3.415005 8.791361 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161178 8.101646 7.543432 8.420628 33 H 5.753390 4.996672 6.856557 6.233001 7.070520 34 H 7.117486 6.553299 8.336181 7.858591 8.671308 35 H 6.285730 4.731317 7.230797 5.922863 7.081808 36 H 7.731093 6.403107 8.795951 7.649481 8.767247 37 H 6.553356 5.577572 7.656642 6.836402 7.786904 38 H 6.978580 5.313215 7.832465 6.386284 7.580589 39 H 8.873556 7.092490 9.763122 8.170057 9.456367 40 H 11.188964 10.286266 12.429137 11.619899 12.634275 41 H 11.280952 9.559421 12.219587 10.643038 11.935785 42 H 9.202459 8.555653 10.313764 9.739158 10.565343 43 H 2.923091 4.331292 4.262424 5.333450 5.311661 44 H 9.619042 8.171121 10.320228 8.979610 10.031948 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388697 3.254060 0.000000 34 H 10.032380 2.624855 1.777951 0.000000 35 H 8.326781 3.063759 4.292657 4.775904 0.000000 36 H 10.050963 2.499848 4.737042 4.549335 1.775347 37 H 9.100860 2.477795 4.869345 4.902252 1.773624 38 H 8.747130 4.050809 2.622790 3.475662 3.514579 39 H 10.606974 4.337894 4.556502 4.591381 3.577391 40 H 13.994427 4.506911 6.160132 4.655470 6.452714 41 H 13.083770 5.824425 6.625309 6.122561 5.582431 42 H 11.833098 4.954414 3.585637 2.555269 6.887906 43 H 6.648869 5.159642 4.729059 5.470221 5.943576 44 H 11.002453 7.017002 4.781248 5.205418 7.182525 45 H 4.589098 6.864599 5.939024 7.127610 6.753792 46 H 4.603560 5.596209 4.531650 6.060888 3.866286 47 H 2.682171 8.978480 7.733202 9.167222 8.252425 48 H 2.681942 8.070513 6.732359 8.385621 6.132740 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204980 4.743475 2.432441 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553093 6.318531 4.793019 2.499071 4.304686 42 H 6.468371 7.230144 4.530892 5.380096 4.748422 43 H 6.824782 5.582169 6.726581 8.406963 9.393180 44 H 7.344266 8.397224 3.696190 4.729221 7.238662 45 H 8.043387 6.772373 7.496474 9.374170 11.223472 46 H 5.569962 4.956297 4.421217 6.082909 9.538025 47 H 9.782915 8.574569 8.855647 10.817108 13.327643 48 H 7.892330 7.242875 6.477887 8.146319 11.963416 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691187 0.000000 44 H 5.900961 4.174075 9.359441 0.000000 45 H 11.715397 9.233294 2.257576 10.081092 0.000000 46 H 8.547014 8.025115 4.805808 7.450685 4.302910 47 H 13.267597 11.113134 4.708483 11.232178 2.452896 48 H 10.589172 10.151786 6.355259 8.959592 4.963612 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620737 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278608909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3275 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000608 -0.000003321 -0.000002379 2 9 0.000000414 -0.000002858 -0.000000855 3 9 -0.000000215 0.000000807 -0.000000234 4 8 -0.000000273 0.000001550 0.000000710 5 7 -0.000000251 -0.000001321 0.000003414 6 7 0.000000002 -0.000000174 -0.000001386 7 7 -0.000000483 0.000000153 0.000004116 8 7 -0.000000394 -0.000001598 0.000005758 9 7 -0.000000506 0.000003436 0.000000037 10 6 -0.000000165 -0.000000116 0.000000090 11 6 0.000000297 -0.000000486 -0.000001770 12 6 0.000000066 -0.000001598 0.000001416 13 6 -0.000000151 0.000000154 -0.000000061 14 6 0.000000205 0.000001145 -0.000003102 15 6 0.000000483 -0.000001088 -0.000001931 16 6 0.000000441 -0.000001148 -0.000000544 17 6 -0.000000098 0.000001800 0.000000628 18 6 0.000000227 -0.000000970 -0.000001837 19 6 0.000000246 -0.000001081 -0.000000354 20 6 -0.000000186 0.000002117 0.000000203 21 6 -0.000000121 -0.000002271 0.000004101 22 6 0.000000594 -0.000002849 -0.000002017 23 6 -0.000000115 0.000000604 -0.000000134 24 6 0.000000133 -0.000000076 -0.000001332 25 6 -0.000000752 0.000000262 0.000005657 26 6 0.000000358 -0.000000913 -0.000001472 27 6 -0.000000102 0.000001707 -0.000000807 28 6 0.000000155 0.000000004 -0.000001182 29 6 -0.000000291 0.000002590 -0.000000401 30 6 -0.000000232 0.000001733 -0.000000589 31 6 -0.000000185 0.000002748 -0.000000322 32 1 0.000000493 -0.000001598 -0.000002327 33 1 0.000000026 -0.000001627 0.000001553 34 1 0.000000265 -0.000002832 0.000000953 35 1 0.000000008 0.000002210 -0.000002691 36 1 0.000000183 0.000001515 -0.000003188 37 1 0.000000410 0.000000715 -0.000004483 38 1 -0.000000421 0.000001614 0.000001910 39 1 -0.000000488 0.000002930 0.000000695 40 1 0.000000331 -0.000002189 -0.000000834 41 1 -0.000000510 0.000003352 0.000000557 42 1 0.000000054 -0.000003592 0.000003781 43 1 0.000000753 -0.000003826 -0.000002223 44 1 -0.000000864 0.000001044 0.000006659 45 1 0.000000542 -0.000002300 -0.000001904 46 1 -0.000000224 0.000002340 -0.000000569 47 1 0.000000229 -0.000000690 -0.000001330 48 1 -0.000000496 0.000003988 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006659 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000046 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= 2.14D-11 DEPred=-7.02D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00241 0.00302 0.00331 0.00539 Eigenvalues --- 0.00700 0.00965 0.01413 0.01435 0.01476 Eigenvalues --- 0.01754 0.01774 0.01961 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02281 0.02409 Eigenvalues --- 0.02446 0.02691 0.02937 0.03762 0.04682 Eigenvalues --- 0.04828 0.04940 0.05360 0.05505 0.05620 Eigenvalues --- 0.05626 0.05829 0.05894 0.06559 0.07243 Eigenvalues --- 0.07940 0.08264 0.08402 0.09414 0.12613 Eigenvalues --- 0.13876 0.14932 0.15596 0.15989 0.16001 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16032 Eigenvalues --- 0.16052 0.16103 0.16121 0.16435 0.17119 Eigenvalues --- 0.17766 0.18927 0.19552 0.20231 0.21987 Eigenvalues --- 0.22442 0.22750 0.23074 0.23998 0.24022 Eigenvalues --- 0.24214 0.24377 0.24885 0.24976 0.25048 Eigenvalues --- 0.25097 0.25627 0.25783 0.26229 0.26468 Eigenvalues --- 0.28111 0.28331 0.28961 0.29485 0.30686 Eigenvalues --- 0.31462 0.32034 0.33119 0.34398 0.34450 Eigenvalues --- 0.34547 0.34694 0.34745 0.34866 0.35159 Eigenvalues --- 0.35385 0.35434 0.35464 0.35540 0.35627 Eigenvalues --- 0.35669 0.35706 0.35847 0.36023 0.36191 Eigenvalues --- 0.36244 0.40807 0.41257 0.41498 0.41618 Eigenvalues --- 0.42141 0.42707 0.44143 0.44298 0.45293 Eigenvalues --- 0.45701 0.46291 0.46403 0.46964 0.47123 Eigenvalues --- 0.47208 0.48253 0.48718 0.49686 0.50912 Eigenvalues --- 0.51301 0.53043 0.53717 0.55454 0.59775 Eigenvalues --- 0.62152 0.63503 1.25745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.37265194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29123 0.70877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 -0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 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-3.08890 D43 1.10785 -0.00000 0.00000 -0.00000 -0.00000 1.10785 D44 -0.99234 -0.00000 -0.00000 -0.00000 -0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 -0.00000 0.00000 -0.97831 D46 -3.06476 0.00000 0.00000 -0.00000 0.00000 -3.06476 D47 1.11824 0.00000 0.00000 -0.00000 0.00000 1.11824 D48 -3.10264 -0.00000 -0.00000 0.00000 -0.00000 -3.10265 D49 0.04331 -0.00000 -0.00000 -0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 -0.00000 0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 -0.00000 -0.00000 -0.00000 -2.01389 D52 -0.99260 0.00000 -0.00000 0.00000 -0.00000 -0.99260 D53 2.15335 0.00000 -0.00000 -0.00000 -0.00000 2.15335 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12847 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08209 0.00000 0.00000 0.00000 0.00000 -1.08209 D58 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D59 1.00949 0.00000 0.00000 0.00000 0.00000 1.00949 D60 -3.12118 -0.00000 0.00000 0.00000 0.00000 -3.12118 D61 1.05671 -0.00000 0.00000 0.00000 0.00000 1.05671 D62 -1.02960 -0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96114 -0.00000 -0.00001 0.00000 -0.00000 1.96114 D64 -1.22130 -0.00000 -0.00000 0.00000 -0.00000 -1.22130 D65 -2.13086 -0.00000 -0.00001 0.00000 -0.00000 -2.13087 D66 0.96989 -0.00000 -0.00000 0.00000 -0.00000 0.96988 D67 -0.07571 -0.00000 -0.00001 0.00000 -0.00000 -0.07572 D68 3.02503 0.00000 -0.00000 0.00000 -0.00000 3.02503 D69 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D70 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D71 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D74 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 -0.00000 -0.00000 -0.00000 0.00429 D76 -3.12986 -0.00000 -0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13876 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D78 0.00297 0.00000 -0.00000 -0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14028 -0.00000 -0.00001 -0.00000 -0.00001 -3.14029 D87 3.13995 0.00000 0.00000 -0.00000 0.00000 3.13995 D88 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09251 -0.00000 -0.00005 -0.00000 -0.00005 -3.09257 D90 0.04961 -0.00000 -0.00005 -0.00000 -0.00005 0.04955 D91 0.05044 -0.00000 -0.00006 -0.00000 -0.00006 0.05038 D92 -3.09063 -0.00000 -0.00006 -0.00000 -0.00006 -3.09069 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13922 0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D102 0.00597 -0.00000 -0.00001 -0.00000 -0.00001 0.00597 D103 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D104 -3.13614 -0.00000 -0.00001 -0.00000 -0.00001 -3.13615 D105 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D111 3.13695 -0.00000 0.00001 0.00000 0.00001 3.13696 D112 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.969348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779741 2.571918 2 9 0 -3.577713 -1.139372 1.743046 3 9 0 -7.049496 -1.127890 -1.420574 4 8 0 -0.882475 0.274260 -1.279844 5 7 0 -2.122202 2.064594 0.712253 6 7 0 1.551519 -1.020709 0.240346 7 7 0 -1.799303 2.770921 -0.407634 8 7 0 -3.447531 3.818517 0.734516 9 7 0 8.667946 0.997592 -1.656682 10 6 0 -1.573668 -0.217524 -0.146144 11 6 0 -0.893197 -1.575572 0.259526 12 6 0 -1.443139 0.809671 1.014596 13 6 0 -3.058501 -0.466905 -0.481499 14 6 0 -0.817704 -2.546639 -0.933204 15 6 0 0.479843 -1.401610 0.870017 16 6 0 -3.987538 -0.910939 0.464909 17 6 0 -3.547698 -0.259341 -1.777333 18 6 0 2.666005 -0.992335 1.062350 19 6 0 -5.327030 -1.140650 0.184136 20 6 0 -4.884640 -0.475753 -2.111484 21 6 0 -3.105097 2.705771 1.373524 22 6 0 2.426251 -1.373271 2.361510 23 6 0 -5.752017 -0.913004 -1.119120 24 6 0 3.961064 -0.571656 0.497226 25 6 0 -2.625348 3.807704 -0.347594 26 6 0 5.140640 -0.577311 1.264783 27 6 0 4.032757 -0.150741 -0.843130 28 6 0 6.350609 -0.175372 0.717307 29 6 0 5.237992 0.253168 -1.402085 30 6 0 6.408465 0.244203 -0.624152 31 6 0 7.654373 0.659508 -1.193628 32 1 0 -1.532751 -2.017327 1.027982 33 1 0 -0.384685 1.023921 1.175163 34 1 0 -1.874321 0.421571 1.936261 35 1 0 -0.168713 -2.145027 -1.712403 36 1 0 -1.810741 -2.717946 -1.355522 37 1 0 -0.414581 -3.508324 -0.604834 38 1 0 -1.072683 1.231624 -1.347246 39 1 0 -2.850943 0.074010 -2.536567 40 1 0 -6.007273 -1.483048 0.954149 41 1 0 -5.250568 -0.311568 -3.118362 42 1 0 -3.526914 2.336723 2.297544 43 1 0 3.115758 -1.435861 3.190194 44 1 0 -2.626830 4.576629 -1.107683 45 1 0 5.120049 -0.900958 2.299502 46 1 0 3.128124 -0.144079 -1.438734 47 1 0 7.251983 -0.185299 1.320020 48 1 0 5.279285 0.576197 -2.436540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665473 4.289583 6.325977 0.000000 5 N 5.154491 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820582 7 N 6.013151 4.804015 6.617500 2.799043 1.362831 8 N 7.242617 5.061101 6.487334 4.816525 2.198463 9 N 9.384205 12.887239 15.862263 9.585184 11.098541 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742032 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152927 2.433468 2.951303 14 C 3.921293 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874813 3.047351 4.337060 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436423 5.691599 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043815 3.891663 6.169459 4.229972 1.347023 22 C 1.723888 6.040264 10.205594 5.188592 5.935266 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228138 6.633413 25 C 7.157679 5.454479 6.714496 4.048694 2.101158 26 C 4.723067 8.749532 12.494546 6.593801 7.748149 27 C 4.999944 8.098454 11.140225 4.952863 6.723871 28 C 6.100916 10.027613 13.602965 7.517200 8.763903 29 C 6.319804 9.462963 12.364870 6.121723 7.869189 30 C 6.794745 10.355754 13.551149 7.320426 8.824515 31 C 8.222122 11.748182 14.813848 8.545972 10.059228 32 H 2.777827 2.337518 6.100902 3.316668 4.136328 33 H 3.336384 3.898430 7.469126 2.614737 2.077559 34 H 3.494540 2.318495 6.360157 3.368797 2.063774 35 H 4.399912 4.957091 6.961674 2.559201 5.236027 36 H 4.789103 3.900668 5.475132 3.133800 5.219712 37 H 3.803860 4.596724 7.096055 3.870724 5.975626 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604805 4.775309 5.486933 42 H 5.952689 3.520410 6.183569 4.903521 2.135514 43 H 2.455643 6.854538 11.166307 6.236314 6.769756 44 H 8.089637 6.457825 7.224916 4.645729 3.142791 45 H 4.451920 8.718804 12.727462 7.086829 7.985240 46 H 4.934440 7.488831 10.225076 4.035488 6.088588 47 H 6.797086 10.879867 14.592177 8.552186 9.659541 48 H 7.142884 9.942763 12.487392 6.276655 8.179990 6 7 8 9 10 6 N 0.000000 7 N 5.101406 0.000000 8 N 6.975157 2.262437 0.000000 9 N 7.636477 10.689626 12.667289 0.000000 10 C 3.249811 3.008337 4.536138 10.423477 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459688 1.555469 13 C 4.698940 3.474846 4.471563 11.875831 1.542525 14 C 3.052687 5.432882 7.086077 10.151972 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973238 2.584760 17 C 5.536490 3.757053 4.790443 12.280732 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879825 5.300513 5.331864 14.276556 3.879301 20 C 6.874025 4.792004 5.348435 13.640021 3.858987 21 C 6.070817 2.209495 1.328079 12.276179 3.633225 22 C 2.321377 6.534355 8.006440 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555915 4.346145 24 C 2.464456 6.721118 8.614941 5.408936 5.583242 25 C 6.411354 1.326979 1.359067 11.711060 4.165222 26 C 3.758705 7.884823 9.662358 4.843260 6.870377 27 C 2.843819 6.537484 8.613866 4.844121 5.649978 28 C 4.896259 8.738833 10.580879 3.518766 7.971292 29 C 4.232070 7.539995 9.628867 3.519030 6.942452 30 C 5.092866 8.590613 10.571771 2.595952 8.009751 31 C 6.490319 9.718428 11.702536 1.164495 9.328620 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967032 2.749255 4.169528 9.485260 2.168114 34 H 4.085668 3.319476 3.931720 11.152597 2.198919 35 H 2.834875 5.341141 7.232006 9.379003 2.853477 36 H 4.090501 5.570124 7.054976 11.121996 2.787635 37 H 3.281479 6.433138 8.042092 10.193231 3.518983 38 H 3.805245 1.944295 4.082358 9.748352 1.947732 39 H 5.318959 3.593276 5.007717 11.589305 2.725903 40 H 7.606484 6.136588 5.891273 15.110660 4.740153 41 H 7.619198 5.362930 5.929014 14.056153 4.728903 42 H 6.426110 3.239005 2.155242 12.889677 4.038683 43 H 3.364639 7.402648 8.758744 7.761487 5.882704 44 H 7.113788 2.106051 2.154526 11.860981 5.001761 45 H 4.121756 8.287865 9.905859 5.643001 7.159197 46 H 2.464442 5.817210 7.978999 5.660436 4.876785 47 H 5.861646 9.677282 11.439097 3.502133 8.946663 48 H 4.859225 7.683728 9.834915 3.502681 7.269035 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642369 6.243933 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601888 7.088242 5.365008 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197923 6.732938 8.383770 6.649155 4.749562 27 C 5.245095 5.861653 7.107509 5.410676 4.137964 28 C 7.392081 7.861374 9.489651 7.728636 5.999407 29 C 6.610349 7.126538 8.378411 6.688065 5.526366 30 C 7.576723 8.040704 9.494707 7.752537 6.331651 31 C 8.953670 9.362880 10.795444 9.062191 7.744723 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454351 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528036 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385588 6.903091 8.649338 6.958129 4.881147 46 H 4.593940 5.274933 6.268560 4.647302 3.731636 47 H 8.330754 8.757191 10.470475 8.704757 6.895201 48 H 7.070956 7.560148 8.627220 7.013230 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832085 4.349217 6.861373 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851921 1.474285 9.310772 9.222855 25 C 4.978083 4.408598 7.281946 5.662864 5.154000 26 C 9.169228 9.211014 2.517348 10.538371 10.579023 27 C 8.161741 7.638575 2.491415 9.467883 9.013009 28 C 10.367356 10.208172 3.789828 11.729591 11.589785 29 C 9.484262 8.808621 3.773571 10.773974 10.173605 30 C 10.516525 10.035365 4.287112 11.844534 11.413357 31 C 11.863859 11.254839 5.718553 13.177847 12.623713 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835019 4.175126 5.123616 35 H 4.565861 3.870086 4.130808 5.586938 5.018537 36 H 3.364178 3.039684 5.372624 4.150024 3.879145 37 H 4.544974 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972921 5.106103 4.246200 39 H 3.357207 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831625 7.138667 4.449611 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868388 4.968203 7.983515 6.453461 5.624224 45 H 9.290532 9.600109 2.749768 10.661786 10.942184 46 H 7.405713 6.685397 2.681141 8.666978 8.047794 47 H 11.295335 11.235309 4.663571 12.666274 12.615752 48 H 9.823645 8.890911 4.640233 11.059360 10.223387 21 22 23 24 25 21 C 0.000000 22 C 6.943379 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838371 2.544364 9.852565 0.000000 25 C 2.099205 7.726603 5.714578 7.954454 0.000000 26 C 8.875958 3.033853 11.155521 1.407329 9.063039 27 C 8.001386 3.787500 9.818300 1.406721 7.761779 28 C 9.906664 4.420289 12.263365 2.432160 9.877587 29 C 9.128330 4.971502 11.055330 2.432748 8.693606 30 C 10.027856 5.233395 12.225442 2.812985 9.715184 31 C 11.249163 6.641118 13.498505 4.244442 10.784228 32 H 4.989922 4.226914 4.861252 5.705582 6.084156 33 H 3.204467 3.880117 6.150095 4.678782 3.884432 34 H 2.655005 4.679446 5.113997 6.091719 4.152822 35 H 6.455659 4.891442 5.748317 4.940953 6.582763 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054627 4.629036 5.957214 5.383756 7.647086 38 H 3.702217 5.725635 5.152440 5.656192 3.169584 39 H 4.720125 7.344015 3.376327 7.484933 4.333932 40 H 5.113189 8.550850 2.165306 10.020337 6.412800 41 H 5.821033 9.491563 2.147126 9.899206 5.615811 42 H 1.080712 7.014864 5.213962 8.232231 3.158063 43 H 7.691063 1.079840 9.873246 2.951858 8.542319 44 H 3.144079 8.542262 6.316882 8.513573 1.081195 45 H 9.028785 2.735593 11.396882 2.167922 9.442976 46 H 7.408340 4.055292 8.919098 2.150477 7.064674 47 H 10.753151 5.077761 13.250772 3.414148 10.783630 48 H 9.452489 5.912826 11.209056 3.415005 8.791448 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459370 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753363 4.996712 6.856539 6.233038 7.070529 34 H 7.117466 6.553330 8.336167 7.858620 8.671316 35 H 6.285745 4.731296 7.230809 5.922844 7.081806 36 H 7.731106 6.403089 8.795962 7.649465 8.767244 37 H 6.553379 5.577541 7.656659 6.836374 7.786898 38 H 6.978562 5.313247 7.832451 6.386314 7.580596 39 H 8.873549 7.092501 9.763117 8.170068 9.456370 40 H 11.188959 10.286275 12.429133 11.619908 12.634277 41 H 11.280947 9.559429 12.219584 10.643045 11.935787 42 H 9.202427 8.555696 10.313740 9.739200 10.565354 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619006 8.171176 10.320200 8.979667 10.031962 45 H 1.084350 3.408983 2.131688 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388708 3.254060 0.000000 34 H 10.032390 2.624854 1.777951 0.000000 35 H 8.326777 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737043 4.549335 1.775347 37 H 9.100853 2.477795 4.869346 4.902252 1.773624 38 H 8.747139 4.050809 2.622791 3.475662 3.514580 39 H 10.606977 4.337895 4.556501 4.591381 3.577392 40 H 13.994430 4.506911 6.160132 4.655470 6.452712 41 H 13.083772 5.824427 6.625308 6.122560 5.582432 42 H 11.833111 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729057 5.470219 5.943578 44 H 11.002471 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864604 5.938972 7.127569 6.753820 46 H 4.603560 5.596205 4.531723 6.060942 3.866241 47 H 2.682171 8.978483 7.733168 9.167195 8.252444 48 H 2.681943 8.070509 6.732415 8.385665 6.132709 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530892 5.380096 4.748425 43 H 6.824783 5.582171 6.726580 8.406963 9.393179 44 H 7.344267 8.397224 3.696190 4.729219 7.238662 45 H 8.043413 6.772418 7.496440 9.374158 11.223461 46 H 5.569929 4.956238 4.421280 6.082931 9.538040 47 H 9.782933 8.574599 8.855622 10.817098 13.327635 48 H 7.892303 7.242829 6.477936 8.146337 11.963430 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691183 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715388 9.233230 2.257572 10.081022 0.000000 46 H 8.547028 8.025191 4.805812 7.450784 4.302911 47 H 13.267590 11.113089 4.708483 11.232125 2.452895 48 H 10.589184 10.151854 6.355262 8.959686 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276388567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3141 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3315 2886. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000671 -0.000003318 -0.000002403 2 9 0.000000449 -0.000002862 -0.000000812 3 9 -0.000000070 0.000000827 -0.000000199 4 8 -0.000000269 0.000001556 0.000000636 5 7 -0.000000115 -0.000001315 0.000003157 6 7 0.000000159 -0.000000115 -0.000001484 7 7 -0.000000535 0.000000253 0.000004170 8 7 -0.000000447 -0.000001443 0.000005703 9 7 -0.000000406 0.000003480 -0.000000007 10 6 0.000000026 -0.000000055 0.000000108 11 6 0.000000297 -0.000000496 -0.000001795 12 6 0.000000027 -0.000001562 0.000001442 13 6 -0.000000008 0.000000168 0.000000037 14 6 0.000000210 0.000001105 -0.000003112 15 6 0.000000296 -0.000001114 -0.000001808 16 6 0.000000178 -0.000001241 -0.000000388 17 6 -0.000000290 0.000001823 0.000000335 18 6 0.000000359 -0.000001031 -0.000001634 19 6 0.000000196 -0.000001047 -0.000000520 20 6 -0.000000311 0.000002060 0.000000313 21 6 -0.000000183 -0.000002318 0.000004241 22 6 0.000000588 -0.000002788 -0.000002123 23 6 -0.000000062 0.000000618 -0.000000132 24 6 0.000000149 -0.000000095 -0.000001303 25 6 -0.000000647 0.000000048 0.000005646 26 6 0.000000278 -0.000000937 -0.000001524 27 6 -0.000000116 0.000001703 -0.000000730 28 6 0.000000139 -0.000000030 -0.000001193 29 6 -0.000000277 0.000002626 -0.000000398 30 6 -0.000000139 0.000001759 -0.000000609 31 6 -0.000000374 0.000002678 -0.000000244 32 1 0.000000459 -0.000001609 -0.000002311 33 1 0.000000020 -0.000001641 0.000001547 34 1 0.000000247 -0.000002870 0.000000997 35 1 0.000000024 0.000002234 -0.000002706 36 1 0.000000158 0.000001513 -0.000003193 37 1 0.000000407 0.000000723 -0.000004473 38 1 -0.000000418 0.000001613 0.000001938 39 1 -0.000000438 0.000002933 0.000000696 40 1 0.000000370 -0.000002176 -0.000000846 41 1 -0.000000479 0.000003350 0.000000588 42 1 0.000000011 -0.000003607 0.000003853 43 1 0.000000742 -0.000003800 -0.000002290 44 1 -0.000000876 0.000001056 0.000006659 45 1 0.000000506 -0.000002325 -0.000001918 46 1 -0.000000230 0.000002365 -0.000000589 47 1 0.000000230 -0.000000705 -0.000001336 48 1 -0.000000504 0.000004007 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006659 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000014 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 2.14D-11 DEPred=-1.97D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00240 0.00281 0.00329 0.00535 Eigenvalues --- 0.00701 0.00965 0.01410 0.01441 0.01481 Eigenvalues --- 0.01752 0.01778 0.01966 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02134 Eigenvalues --- 0.02145 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02408 Eigenvalues --- 0.02446 0.02681 0.02943 0.03767 0.04633 Eigenvalues --- 0.04830 0.04927 0.05354 0.05503 0.05599 Eigenvalues --- 0.05625 0.05819 0.05896 0.06558 0.07240 Eigenvalues --- 0.07980 0.08266 0.08405 0.09414 0.12547 Eigenvalues --- 0.13905 0.14835 0.15559 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16012 0.16033 Eigenvalues --- 0.16055 0.16102 0.16123 0.16448 0.17140 Eigenvalues --- 0.17763 0.18911 0.19481 0.20248 0.21984 Eigenvalues --- 0.22441 0.22749 0.23002 0.23968 0.23999 Eigenvalues --- 0.24227 0.24369 0.24887 0.24970 0.25043 Eigenvalues --- 0.25095 0.25624 0.25788 0.26215 0.26465 Eigenvalues --- 0.28098 0.28367 0.28937 0.29483 0.30653 Eigenvalues --- 0.31397 0.32125 0.33499 0.34380 0.34446 Eigenvalues --- 0.34549 0.34707 0.34740 0.34868 0.35149 Eigenvalues --- 0.35373 0.35435 0.35464 0.35541 0.35628 Eigenvalues --- 0.35672 0.35696 0.35861 0.36037 0.36207 Eigenvalues --- 0.36351 0.40757 0.41266 0.41481 0.41568 Eigenvalues --- 0.42135 0.42698 0.44074 0.44495 0.45332 Eigenvalues --- 0.45684 0.46290 0.46381 0.47002 0.47123 Eigenvalues --- 0.47233 0.48253 0.48654 0.49759 0.50727 Eigenvalues --- 0.51297 0.53014 0.53728 0.55460 0.59808 Eigenvalues --- 0.62233 0.63641 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.73747130D-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: 0.73011 0.26989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 0.00000 0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 0.00000 -0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 -0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A3 2.10128 0.00000 -0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 -0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 -0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 0.00000 -0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 -0.00000 0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 -0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 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0.00000 1.92917 A55 2.14360 0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 0.00000 -0.00000 -0.00000 -0.00000 2.21039 A57 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 0.00000 2.10398 A59 2.25215 0.00000 -0.00000 0.00000 -0.00000 2.25215 A60 2.06867 -0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08419 -0.00000 -0.00000 0.00000 0.00000 2.08419 A62 2.13033 0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 -0.00000 0.00000 -0.00000 2.12476 A64 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 0.00000 -0.00000 0.00000 2.06935 A66 2.00295 0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15707 -0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 -0.00000 0.00000 -0.00000 2.10101 A71 2.07090 -0.00000 0.00000 -0.00000 0.00000 2.07090 A72 2.11159 -0.00000 -0.00000 0.00000 -0.00000 2.11159 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.098862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779740 2.571920 2 9 0 -3.577714 -1.139369 1.743047 3 9 0 -7.049496 -1.127892 -1.420574 4 8 0 -0.882474 0.274257 -1.279844 5 7 0 -2.122201 2.064595 0.712249 6 7 0 1.551519 -1.020709 0.240348 7 7 0 -1.799301 2.770920 -0.407639 8 7 0 -3.447530 3.818518 0.734509 9 7 0 8.667943 0.997597 -1.656682 10 6 0 -1.573667 -0.217525 -0.146144 11 6 0 -0.893198 -1.575572 0.259529 12 6 0 -1.443139 0.809672 1.014594 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817704 -2.546642 -0.933200 15 6 0 0.479843 -1.401609 0.870019 16 6 0 -3.987539 -0.910938 0.464910 17 6 0 -3.547697 -0.259344 -1.777333 18 6 0 2.666005 -0.992335 1.062352 19 6 0 -5.327030 -1.140650 0.184136 20 6 0 -4.884639 -0.475757 -2.111484 21 6 0 -3.105097 2.705774 1.373519 22 6 0 2.426252 -1.373270 2.361511 23 6 0 -5.752016 -0.913006 -1.119119 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625346 3.807703 -0.347601 26 6 0 5.140643 -0.577327 1.264779 27 6 0 4.032753 -0.150724 -0.843124 28 6 0 6.350612 -0.175387 0.717302 29 6 0 5.237987 0.253186 -1.402080 30 6 0 6.408463 0.244205 -0.624152 31 6 0 7.654372 0.659512 -1.193628 32 1 0 -1.532752 -2.017325 1.027986 33 1 0 -0.384685 1.023922 1.175162 34 1 0 -1.874322 0.421574 1.936260 35 1 0 -0.168713 -2.145030 -1.712399 36 1 0 -1.810741 -2.717949 -1.355517 37 1 0 -0.414582 -3.508326 -0.604828 38 1 0 -1.072682 1.231621 -1.347248 39 1 0 -2.850942 0.074006 -2.536568 40 1 0 -6.007273 -1.483046 0.954150 41 1 0 -5.250567 -0.311573 -3.118363 42 1 0 -3.526914 2.336727 2.297539 43 1 0 3.115759 -1.435859 3.190195 44 1 0 -2.626828 4.576627 -1.107691 45 1 0 5.120055 -0.900989 2.299493 46 1 0 3.128117 -0.144050 -1.438724 47 1 0 7.251988 -0.185327 1.320010 48 1 0 5.279277 0.576229 -2.436530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820581 7 N 6.013152 4.804015 6.617501 2.799043 1.362831 8 N 7.242619 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887237 15.862262 9.585181 11.098537 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742034 2.980909 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921293 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691600 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043817 3.891663 6.169459 4.229972 1.347023 22 C 1.723888 6.040265 10.205595 5.188592 5.935268 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190164 5.228136 6.633412 25 C 7.157680 5.454479 6.714497 4.048694 2.101158 26 C 4.723067 8.749535 12.494547 6.593803 7.748157 27 C 4.999943 8.098450 11.140222 4.952857 6.723859 28 C 6.100916 10.027615 13.602965 7.517201 8.763909 29 C 6.319804 9.462959 12.364867 6.121718 7.869177 30 C 6.794745 10.355754 13.551148 7.320424 8.824513 31 C 8.222122 11.748181 14.813846 8.545969 10.059224 32 H 2.777827 2.337518 6.100902 3.316668 4.136328 33 H 3.336386 3.898430 7.469127 2.614737 2.077559 34 H 3.494542 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957090 6.961674 2.559201 5.236027 36 H 4.789103 3.900667 5.475131 3.133800 5.219712 37 H 3.803859 4.596724 7.096055 3.870724 5.975625 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604805 4.775309 5.486933 42 H 5.952692 3.520410 6.183569 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236314 6.769757 44 H 8.089638 6.457825 7.224917 4.645729 3.142791 45 H 4.451920 8.718809 12.727464 7.086834 7.985255 46 H 4.934440 7.488825 10.225071 4.035476 6.088566 47 H 6.797086 10.879871 14.592178 8.552189 9.659552 48 H 7.142883 9.942758 12.487387 6.276647 8.179971 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975156 2.262437 0.000000 9 N 7.636477 10.689621 12.667284 0.000000 10 C 3.249810 3.008337 4.536138 10.423475 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459685 1.555469 13 C 4.698940 3.474846 4.471563 11.875829 1.542525 14 C 3.052688 5.432882 7.086077 10.151973 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973237 2.584760 17 C 5.536489 3.757054 4.790443 12.280730 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879824 5.300514 5.331864 14.276554 3.879301 20 C 6.874024 4.792005 5.348434 13.640019 3.858987 21 C 6.070817 2.209495 1.328079 12.276174 3.633225 22 C 2.321377 6.534355 8.006442 7.792663 4.860394 23 C 7.429763 5.449906 5.579777 14.555913 4.346145 24 C 2.464456 6.721116 8.614940 5.408936 5.583241 25 C 6.411353 1.326979 1.359067 11.711054 4.165222 26 C 3.758704 7.884831 9.662368 4.843260 6.870380 27 C 2.843819 6.537470 8.613852 4.844121 5.649973 28 C 4.896259 8.738839 10.580886 3.518766 7.971293 29 C 4.232071 7.539982 9.628853 3.519030 6.942447 30 C 5.092866 8.590609 10.571768 2.595952 8.009750 31 C 6.490319 9.718423 11.702532 1.164495 9.328618 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967032 2.749255 4.169528 9.485257 2.168114 34 H 4.085668 3.319475 3.931720 11.152595 2.198919 35 H 2.834875 5.341141 7.232006 9.379004 2.853477 36 H 4.090501 5.570125 7.054976 11.121997 2.787635 37 H 3.281480 6.433138 8.042092 10.193233 3.518983 38 H 3.805244 1.944295 4.082358 9.748349 1.947732 39 H 5.318958 3.593276 5.007717 11.589303 2.725903 40 H 7.606484 6.136589 5.891274 15.110659 4.740153 41 H 7.619198 5.362930 5.929014 14.056150 4.728903 42 H 6.426110 3.239005 2.155242 12.889673 4.038683 43 H 3.364639 7.402649 8.758746 7.761487 5.882704 44 H 7.113786 2.106051 2.154526 11.860974 5.001761 45 H 4.121755 8.287881 9.905879 5.643001 7.159203 46 H 2.464443 5.817185 7.978974 5.660436 4.876776 47 H 5.861645 9.677293 11.439111 3.502133 8.946666 48 H 4.859225 7.683707 9.834891 3.502681 7.269028 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601887 7.088241 5.365008 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197923 6.732944 8.383772 6.649151 4.749561 27 C 5.245095 5.861644 7.107504 5.410681 4.137964 28 C 7.392080 7.861379 9.489653 7.728633 5.999407 29 C 6.610349 7.126530 8.378407 6.688070 5.526366 30 C 7.576723 8.040703 9.494706 7.752537 6.331651 31 C 8.953670 9.362878 10.795442 9.062191 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385587 6.903104 8.649342 6.958122 4.881146 46 H 4.593941 5.274916 6.268553 4.647312 3.731637 47 H 8.330753 8.757199 10.470477 8.704751 6.895201 48 H 7.070957 7.560135 8.627214 7.013238 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861373 4.598542 5.043228 22 C 6.704294 7.352478 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851920 1.474285 9.310772 9.222854 25 C 4.978084 4.408599 7.281946 5.662865 5.154000 26 C 9.169230 9.211015 2.517348 10.538373 10.579024 27 C 8.161737 7.638571 2.491415 9.467880 9.013005 28 C 10.367357 10.208172 3.789828 11.729592 11.589785 29 C 9.484258 8.808617 3.773571 10.773971 10.173602 30 C 10.516524 10.035363 4.287112 11.844533 11.413355 31 C 11.863858 11.254837 5.718553 13.177845 12.623711 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123616 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544974 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449610 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983514 6.453462 5.624224 45 H 9.290536 9.600112 2.749768 10.661790 10.942187 46 H 7.405707 6.685391 2.681141 8.666972 8.047789 47 H 11.295338 11.235311 4.663571 12.666276 12.615753 48 H 9.823640 8.890905 4.640233 11.059355 10.223381 21 22 23 24 25 21 C 0.000000 22 C 6.943381 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838371 2.544364 9.852564 0.000000 25 C 2.099205 7.726604 5.714578 7.954453 0.000000 26 C 8.875967 3.033853 11.155522 1.407329 9.063049 27 C 8.001374 3.787499 9.818297 1.406721 7.761764 28 C 9.906671 4.420289 12.263366 2.432160 9.877594 29 C 9.128317 4.971502 11.055326 2.432748 8.693591 30 C 10.027853 5.233395 12.225441 2.812985 9.715180 31 C 11.249159 6.641118 13.498504 4.244442 10.784223 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880118 6.150095 4.678781 3.884432 34 H 2.655005 4.679448 5.113997 6.091719 4.152822 35 H 6.455659 4.891442 5.748316 4.940953 6.582762 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054627 4.629035 5.957214 5.383756 7.647086 38 H 3.702216 5.725635 5.152440 5.656191 3.169583 39 H 4.720124 7.344015 3.376327 7.484932 4.333932 40 H 5.113189 8.550851 2.165306 10.020337 6.412801 41 H 5.821033 9.491563 2.147126 9.899205 5.615811 42 H 1.080712 7.014866 5.213962 8.232231 3.158063 43 H 7.691064 1.079840 9.873247 2.951858 8.542320 44 H 3.144079 8.542262 6.316883 8.513571 1.081195 45 H 9.028803 2.735594 11.396885 2.167921 9.442994 46 H 7.408317 4.055291 8.919093 2.150477 7.064648 47 H 10.753164 5.077762 13.250774 3.414148 10.783643 48 H 9.452469 5.912825 11.209051 3.415005 8.791424 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753371 4.996702 6.856544 6.233029 7.070527 34 H 7.117473 6.553322 8.336171 7.858613 8.671315 35 H 6.285741 4.731301 7.230805 5.922849 7.081806 36 H 7.731103 6.403094 8.795959 7.649469 8.767244 37 H 6.553373 5.577549 7.656654 6.836381 7.786900 38 H 6.978566 5.313237 7.832454 6.386305 7.580594 39 H 8.873550 7.092497 9.763117 8.170063 9.456367 40 H 11.188961 10.286272 12.429135 11.619905 12.634277 41 H 11.280948 9.559425 12.219584 10.643041 11.935785 42 H 9.202437 8.555685 10.313747 9.739189 10.565351 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619015 8.171160 10.320206 8.979650 10.031958 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388706 3.254059 0.000000 34 H 10.032388 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292658 4.775905 0.000000 36 H 10.050961 2.499848 4.737043 4.549334 1.775347 37 H 9.100855 2.477795 4.869346 4.902252 1.773624 38 H 8.747135 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452712 41 H 13.083770 5.824427 6.625308 6.122560 5.582431 42 H 11.833108 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729057 5.470220 5.943577 44 H 11.002465 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938987 7.127581 6.753812 46 H 4.603559 5.596206 4.531704 6.060928 3.866253 47 H 2.682171 8.978482 7.733178 9.167204 8.252439 48 H 2.681942 8.070510 6.732401 8.385654 6.132717 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149014 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748425 43 H 6.824783 5.582170 6.726580 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238663 45 H 8.043406 6.772406 7.496449 9.374161 11.223465 46 H 5.569938 4.956254 4.421262 6.082924 9.538035 47 H 9.782928 8.574591 8.855628 10.817099 13.327638 48 H 7.892310 7.242841 6.477921 8.146330 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715390 9.233249 2.257574 10.081040 0.000000 46 H 8.547023 8.025170 4.805811 7.450756 4.302911 47 H 13.267591 11.113103 4.708483 11.232139 2.452896 48 H 10.589178 10.151836 6.355261 8.959659 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277159528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2158 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1481 489. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000660 -0.000003330 -0.000002369 2 9 0.000000444 -0.000002866 -0.000000806 3 9 -0.000000100 0.000000822 -0.000000205 4 8 -0.000000267 0.000001553 0.000000639 5 7 -0.000000218 -0.000001272 0.000003245 6 7 0.000000138 -0.000000124 -0.000001471 7 7 -0.000000458 0.000000236 0.000004088 8 7 -0.000000423 -0.000001534 0.000005760 9 7 -0.000000392 0.000003482 -0.000000014 10 6 -0.000000025 -0.000000069 0.000000088 11 6 0.000000278 -0.000000489 -0.000001802 12 6 0.000000040 -0.000001588 0.000001438 13 6 -0.000000046 0.000000170 0.000000006 14 6 0.000000205 0.000001107 -0.000003119 15 6 0.000000376 -0.000001092 -0.000001846 16 6 0.000000241 -0.000001213 -0.000000436 17 6 -0.000000241 0.000001814 0.000000411 18 6 0.000000295 -0.000001028 -0.000001675 19 6 0.000000193 -0.000001058 -0.000000484 20 6 -0.000000279 0.000002074 0.000000287 21 6 -0.000000192 -0.000002292 0.000004239 22 6 0.000000598 -0.000002803 -0.000002081 23 6 -0.000000067 0.000000617 -0.000000126 24 6 0.000000145 -0.000000092 -0.000001298 25 6 -0.000000683 0.000000091 0.000005655 26 6 0.000000330 -0.000000930 -0.000001486 27 6 -0.000000104 0.000001713 -0.000000791 28 6 0.000000151 0.000000011 -0.000001275 29 6 -0.000000189 0.000002615 -0.000000356 30 6 -0.000000105 0.000001777 -0.000000643 31 6 -0.000000501 0.000002637 -0.000000185 32 1 0.000000460 -0.000001611 -0.000002310 33 1 0.000000030 -0.000001635 0.000001550 34 1 0.000000250 -0.000002866 0.000000996 35 1 0.000000020 0.000002231 -0.000002699 36 1 0.000000167 0.000001514 -0.000003189 37 1 0.000000407 0.000000724 -0.000004473 38 1 -0.000000418 0.000001614 0.000001939 39 1 -0.000000454 0.000002931 0.000000694 40 1 0.000000363 -0.000002178 -0.000000846 41 1 -0.000000489 0.000003351 0.000000582 42 1 0.000000031 -0.000003593 0.000003811 43 1 0.000000740 -0.000003801 -0.000002290 44 1 -0.000000867 0.000001059 0.000006645 45 1 0.000000496 -0.000002310 -0.000001909 46 1 -0.000000239 0.000002344 -0.000000589 47 1 0.000000211 -0.000000693 -0.000001324 48 1 -0.000000514 0.000003984 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000021 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -1.46D-11 DEPred=-2.10D-12 R= 6.93D+00 Trust test= 6.93D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00241 0.00304 0.00333 0.00542 Eigenvalues --- 0.00700 0.00965 0.01412 0.01438 0.01478 Eigenvalues --- 0.01753 0.01771 0.01962 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02133 Eigenvalues --- 0.02145 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02408 Eigenvalues --- 0.02446 0.02687 0.02939 0.03763 0.04702 Eigenvalues --- 0.04829 0.04939 0.05356 0.05505 0.05622 Eigenvalues --- 0.05625 0.05833 0.05897 0.06560 0.07244 Eigenvalues --- 0.07932 0.08270 0.08404 0.09415 0.12606 Eigenvalues --- 0.13921 0.14923 0.15621 0.15988 0.16001 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16032 Eigenvalues --- 0.16056 0.16105 0.16122 0.16448 0.17137 Eigenvalues --- 0.17762 0.18937 0.19559 0.20243 0.21991 Eigenvalues --- 0.22443 0.22762 0.23067 0.24002 0.24022 Eigenvalues --- 0.24228 0.24373 0.24887 0.24973 0.25050 Eigenvalues --- 0.25095 0.25626 0.25787 0.26223 0.26481 Eigenvalues --- 0.28104 0.28340 0.28962 0.29481 0.30701 Eigenvalues --- 0.31529 0.32076 0.33034 0.34392 0.34447 Eigenvalues --- 0.34548 0.34691 0.34744 0.34864 0.35155 Eigenvalues --- 0.35379 0.35435 0.35466 0.35540 0.35627 Eigenvalues --- 0.35669 0.35697 0.35842 0.36043 0.36172 Eigenvalues --- 0.36245 0.40755 0.41226 0.41525 0.41680 Eigenvalues --- 0.42149 0.42698 0.44110 0.44425 0.45270 Eigenvalues --- 0.45693 0.46293 0.46407 0.46975 0.47124 Eigenvalues --- 0.47212 0.48252 0.48664 0.49738 0.50855 Eigenvalues --- 0.51313 0.53044 0.53721 0.55477 0.59718 Eigenvalues --- 0.62064 0.63531 1.25694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.60912359D-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: 0.38240 0.61760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.295723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779740 2.571919 2 9 0 -3.577713 -1.139372 1.743046 3 9 0 -7.049496 -1.127891 -1.420575 4 8 0 -0.882474 0.274259 -1.279844 5 7 0 -2.122202 2.064594 0.712252 6 7 0 1.551519 -1.020709 0.240346 7 7 0 -1.799303 2.770921 -0.407635 8 7 0 -3.447531 3.818517 0.734513 9 7 0 8.667945 0.997593 -1.656682 10 6 0 -1.573667 -0.217524 -0.146144 11 6 0 -0.893197 -1.575571 0.259528 12 6 0 -1.443139 0.809672 1.014596 13 6 0 -3.058501 -0.466905 -0.481499 14 6 0 -0.817704 -2.546640 -0.933202 15 6 0 0.479843 -1.401609 0.870018 16 6 0 -3.987539 -0.910939 0.464909 17 6 0 -3.547697 -0.259342 -1.777333 18 6 0 2.666005 -0.992335 1.062351 19 6 0 -5.327030 -1.140650 0.184135 20 6 0 -4.884639 -0.475754 -2.111484 21 6 0 -3.105098 2.705772 1.373522 22 6 0 2.426252 -1.373269 2.361511 23 6 0 -5.752016 -0.913005 -1.119120 24 6 0 3.961064 -0.571656 0.497226 25 6 0 -2.625348 3.807704 -0.347596 26 6 0 5.140641 -0.577317 1.264781 27 6 0 4.032756 -0.150735 -0.843128 28 6 0 6.350611 -0.175378 0.717305 29 6 0 5.237990 0.253174 -1.402083 30 6 0 6.408464 0.244203 -0.624153 31 6 0 7.654373 0.659509 -1.193628 32 1 0 -1.532751 -2.017326 1.027984 33 1 0 -0.384686 1.023922 1.175164 34 1 0 -1.874322 0.421572 1.936261 35 1 0 -0.168713 -2.145028 -1.712401 36 1 0 -1.810741 -2.717947 -1.355520 37 1 0 -0.414581 -3.508324 -0.604831 38 1 0 -1.072683 1.231624 -1.347246 39 1 0 -2.850942 0.074010 -2.536567 40 1 0 -6.007273 -1.483048 0.954149 41 1 0 -5.250567 -0.311569 -3.118363 42 1 0 -3.526915 2.336724 2.297542 43 1 0 3.115759 -1.435859 3.190194 44 1 0 -2.626829 4.576629 -1.107685 45 1 0 5.120051 -0.900970 2.299499 46 1 0 3.128122 -0.144068 -1.438731 47 1 0 7.251985 -0.185310 1.320016 48 1 0 5.279282 0.576208 -2.436537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665473 4.289583 6.325977 0.000000 5 N 5.154492 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760571 3.148372 4.820582 7 N 6.013151 4.804015 6.617500 2.799043 1.362831 8 N 7.242618 5.061101 6.487334 4.816525 2.198463 9 N 9.384204 12.887238 15.862262 9.585183 11.098541 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742033 2.980909 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152927 2.433468 2.951303 14 C 3.921293 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691600 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043815 3.891663 6.169459 4.229972 1.347023 22 C 1.723888 6.040265 10.205595 5.188591 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228137 6.633414 25 C 7.157679 5.454479 6.714497 4.048694 2.101158 26 C 4.723067 8.749534 12.494547 6.593801 7.748153 27 C 4.999944 8.098453 11.140223 4.952861 6.723868 28 C 6.100916 10.027614 13.602965 7.517200 8.763906 29 C 6.319804 9.462962 12.364869 6.121721 7.869186 30 C 6.794745 10.355755 13.551148 7.320425 8.824515 31 C 8.222122 11.748182 14.813846 8.545970 10.059228 32 H 2.777828 2.337517 6.100902 3.316668 4.136328 33 H 3.336384 3.898430 7.469126 2.614737 2.077559 34 H 3.494541 2.318495 6.360157 3.368797 2.063774 35 H 4.399912 4.957090 6.961673 2.559201 5.236027 36 H 4.789103 3.900667 5.475131 3.133800 5.219712 37 H 3.803860 4.596724 7.096055 3.870724 5.975625 38 H 5.272801 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604805 4.775309 5.486932 42 H 5.952690 3.520410 6.183569 4.903521 2.135514 43 H 2.455643 6.854539 11.166308 6.236314 6.769757 44 H 8.089637 6.457825 7.224917 4.645729 3.142791 45 H 4.451920 8.718806 12.727463 7.086831 7.985246 46 H 4.934440 7.488829 10.225074 4.035483 6.088581 47 H 6.797086 10.879869 14.592177 8.552187 9.659546 48 H 7.142883 9.942761 12.487390 6.276652 8.179984 6 7 8 9 10 6 N 0.000000 7 N 5.101406 0.000000 8 N 6.975157 2.262437 0.000000 9 N 7.636477 10.689625 12.667288 0.000000 10 C 3.249811 3.008337 4.536138 10.423476 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594125 2.448692 3.626180 10.459688 1.555469 13 C 4.698940 3.474846 4.471563 11.875830 1.542525 14 C 3.052687 5.432882 7.086077 10.151972 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973238 2.584760 17 C 5.536489 3.757053 4.790443 12.280731 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879824 5.300514 5.331864 14.276555 3.879301 20 C 6.874025 4.792004 5.348434 13.640020 3.858987 21 C 6.070818 2.209495 1.328079 12.276178 3.633225 22 C 2.321377 6.534355 8.006441 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555914 4.346145 24 C 2.464456 6.721117 8.614941 5.408936 5.583242 25 C 6.411354 1.326979 1.359067 11.711059 4.165222 26 C 3.758704 7.884827 9.662362 4.843260 6.870378 27 C 2.843819 6.537479 8.613862 4.844121 5.649976 28 C 4.896259 8.738836 10.580883 3.518766 7.971292 29 C 4.232071 7.539991 9.628863 3.519030 6.942450 30 C 5.092866 8.590612 10.571771 2.595952 8.009751 31 C 6.490319 9.718427 11.702536 1.164495 9.328619 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967033 2.749255 4.169528 9.485260 2.168114 34 H 4.085668 3.319475 3.931720 11.152598 2.198919 35 H 2.834875 5.341141 7.232006 9.379003 2.853477 36 H 4.090501 5.570125 7.054976 11.121996 2.787635 37 H 3.281479 6.433138 8.042092 10.193231 3.518983 38 H 3.805245 1.944295 4.082358 9.748351 1.947732 39 H 5.318959 3.593276 5.007716 11.589304 2.725903 40 H 7.606484 6.136589 5.891274 15.110659 4.740153 41 H 7.619198 5.362930 5.929014 14.056151 4.728903 42 H 6.426111 3.239005 2.155242 12.889677 4.038683 43 H 3.364639 7.402648 8.758745 7.761487 5.882704 44 H 7.113787 2.106051 2.154526 11.860979 5.001761 45 H 4.121755 8.287871 9.905867 5.643001 7.159199 46 H 2.464442 5.817201 7.978990 5.660436 4.876782 47 H 5.861646 9.677287 11.439104 3.502133 8.946664 48 H 4.859225 7.683721 9.834907 3.502681 7.269032 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642370 6.243934 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601888 7.088241 5.365008 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197923 6.732941 8.383770 6.649153 4.749562 27 C 5.245095 5.861650 7.107507 5.410678 4.137964 28 C 7.392081 7.861377 9.489652 7.728635 5.999407 29 C 6.610349 7.126536 8.378409 6.688067 5.526366 30 C 7.576723 8.040705 9.494706 7.752537 6.331651 31 C 8.953670 9.362880 10.795443 9.062190 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385588 6.903097 8.649339 6.958126 4.881146 46 H 4.593941 5.274927 6.268558 4.647306 3.731637 47 H 8.330754 8.757195 10.470476 8.704754 6.895201 48 H 7.070956 7.560144 8.627218 7.013233 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861374 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851920 1.474285 9.310772 9.222854 25 C 4.978084 4.408598 7.281946 5.662865 5.154000 26 C 9.169229 9.211014 2.517348 10.538372 10.579023 27 C 8.161739 7.638573 2.491415 9.467882 9.013007 28 C 10.367357 10.208171 3.789828 11.729591 11.589785 29 C 9.484260 8.808620 3.773571 10.773973 10.173603 30 C 10.516524 10.035364 4.287112 11.844534 11.413355 31 C 11.863859 11.254837 5.718553 13.177846 12.623712 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513164 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123616 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364177 3.039684 5.372624 4.150023 3.879144 37 H 4.544973 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357207 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449610 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983514 6.453461 5.624224 45 H 9.290533 9.600110 2.749768 10.661788 10.942185 46 H 7.405711 6.685394 2.681141 8.666976 8.047792 47 H 11.295337 11.235310 4.663571 12.666275 12.615752 48 H 9.823643 8.890909 4.640233 11.059358 10.223384 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838372 2.544364 9.852564 0.000000 25 C 2.099205 7.726604 5.714578 7.954454 0.000000 26 C 8.875962 3.033853 11.155521 1.407329 9.063043 27 C 8.001383 3.787500 9.818299 1.406721 7.761774 28 C 9.906668 4.420288 12.263365 2.432160 9.877590 29 C 9.128326 4.971502 11.055328 2.432748 8.693602 30 C 10.027856 5.233395 12.225441 2.812985 9.715183 31 C 11.249163 6.641118 13.498504 4.244442 10.784227 32 H 4.989922 4.226914 4.861253 5.705582 6.084156 33 H 3.204467 3.880117 6.150095 4.678783 3.884432 34 H 2.655005 4.679447 5.113997 6.091720 4.152822 35 H 6.455659 4.891442 5.748316 4.940952 6.582762 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054627 4.629036 5.957213 5.383755 7.647086 38 H 3.702216 5.725634 5.152440 5.656192 3.169583 39 H 4.720124 7.344015 3.376327 7.484933 4.333931 40 H 5.113189 8.550851 2.165306 10.020337 6.412801 41 H 5.821032 9.491563 2.147126 9.899206 5.615811 42 H 1.080712 7.014866 5.213961 8.232232 3.158063 43 H 7.691064 1.079840 9.873247 2.951858 8.542319 44 H 3.144079 8.542262 6.316882 8.513572 1.081195 45 H 9.028793 2.735593 11.396883 2.167921 9.442983 46 H 7.408332 4.055292 8.919096 2.150477 7.064665 47 H 10.753157 5.077761 13.250772 3.414148 10.783635 48 H 9.452482 5.912826 11.209054 3.415005 8.791440 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753367 4.996710 6.856542 6.233036 7.070529 34 H 7.117470 6.553328 8.336170 7.858619 8.671317 35 H 6.285743 4.731298 7.230807 5.922846 7.081806 36 H 7.731105 6.403091 8.795960 7.649466 8.767244 37 H 6.553376 5.577544 7.656657 6.836376 7.786898 38 H 6.978563 5.313243 7.832452 6.386310 7.580595 39 H 8.873549 7.092499 9.763117 8.170066 9.456368 40 H 11.188960 10.286274 12.429134 11.619907 12.634277 41 H 11.280947 9.559427 12.219583 10.643043 11.935785 42 H 9.202432 8.555693 10.313744 9.739198 10.565354 43 H 2.923090 4.331295 4.262424 5.333452 5.311663 44 H 9.619010 8.171171 10.320203 8.979661 10.031961 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388708 3.254059 0.000000 34 H 10.032390 2.624854 1.777951 0.000000 35 H 8.326777 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737043 4.549334 1.775347 37 H 9.100853 2.477795 4.869346 4.902252 1.773624 38 H 8.747137 4.050809 2.622791 3.475662 3.514580 39 H 10.606976 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452711 41 H 13.083771 5.824427 6.625308 6.122560 5.582431 42 H 11.833111 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729057 5.470220 5.943578 44 H 11.002469 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938978 7.127575 6.753817 46 H 4.603559 5.596205 4.531717 6.060938 3.866245 47 H 2.682171 8.978483 7.733173 9.167199 8.252442 48 H 2.681942 8.070509 6.732411 8.385662 6.132712 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748425 43 H 6.824783 5.582171 6.726579 8.406962 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238663 45 H 8.043410 6.772413 7.496443 9.374159 11.223463 46 H 5.569932 4.956244 4.421273 6.082928 9.538038 47 H 9.782931 8.574596 8.855624 10.817098 13.327637 48 H 7.892305 7.242833 6.477931 8.146334 11.963428 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691185 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715389 9.233239 2.257573 10.081029 0.000000 46 H 8.547025 8.025184 4.805811 7.450774 4.302911 47 H 13.267590 11.113096 4.708483 11.232131 2.452895 48 H 10.589181 10.151849 6.355262 8.959677 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276750593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2471 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000658 -0.000003332 -0.000002359 2 9 0.000000438 -0.000002863 -0.000000808 3 9 -0.000000116 0.000000820 -0.000000209 4 8 -0.000000269 0.000001550 0.000000646 5 7 -0.000000247 -0.000001277 0.000003284 6 7 0.000000139 -0.000000123 -0.000001468 7 7 -0.000000454 0.000000238 0.000004081 8 7 -0.000000429 -0.000001554 0.000005787 9 7 -0.000000449 0.000003461 0.000000013 10 6 -0.000000038 -0.000000073 0.000000092 11 6 0.000000267 -0.000000487 -0.000001812 12 6 0.000000044 -0.000001593 0.000001434 13 6 -0.000000064 0.000000166 -0.000000009 14 6 0.000000208 0.000001109 -0.000003127 15 6 0.000000396 -0.000001088 -0.000001851 16 6 0.000000263 -0.000001205 -0.000000451 17 6 -0.000000225 0.000001812 0.000000437 18 6 0.000000277 -0.000001029 -0.000001693 19 6 0.000000199 -0.000001060 -0.000000467 20 6 -0.000000265 0.000002078 0.000000280 21 6 -0.000000178 -0.000002290 0.000004223 22 6 0.000000596 -0.000002805 -0.000002073 23 6 -0.000000072 0.000000616 -0.000000130 24 6 0.000000150 -0.000000089 -0.000001298 25 6 -0.000000677 0.000000105 0.000005634 26 6 0.000000308 -0.000000940 -0.000001478 27 6 -0.000000130 0.000001706 -0.000000777 28 6 0.000000141 -0.000000023 -0.000001182 29 6 -0.000000272 0.000002619 -0.000000401 30 6 -0.000000156 0.000001763 -0.000000624 31 6 -0.000000297 0.000002707 -0.000000278 32 1 0.000000463 -0.000001611 -0.000002306 33 1 0.000000034 -0.000001633 0.000001553 34 1 0.000000253 -0.000002864 0.000000989 35 1 0.000000017 0.000002228 -0.000002694 36 1 0.000000172 0.000001516 -0.000003185 37 1 0.000000408 0.000000723 -0.000004471 38 1 -0.000000415 0.000001612 0.000001937 39 1 -0.000000456 0.000002928 0.000000699 40 1 0.000000358 -0.000002179 -0.000000844 41 1 -0.000000493 0.000003349 0.000000578 42 1 0.000000037 -0.000003588 0.000003796 43 1 0.000000740 -0.000003800 -0.000002291 44 1 -0.000000869 0.000001063 0.000006641 45 1 0.000000503 -0.000002323 -0.000001924 46 1 -0.000000232 0.000002359 -0.000000581 47 1 0.000000234 -0.000000706 -0.000001327 48 1 -0.000000508 0.000004005 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000011 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -1.59D-11 DEPred=-2.30D-12 R= 6.93D+00 Trust test= 6.93D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00240 0.00284 0.00325 0.00537 Eigenvalues --- 0.00700 0.00965 0.01412 0.01440 0.01480 Eigenvalues --- 0.01752 0.01776 0.01966 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02133 Eigenvalues --- 0.02145 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02407 Eigenvalues --- 0.02446 0.02682 0.02940 0.03766 0.04650 Eigenvalues --- 0.04829 0.04928 0.05353 0.05503 0.05600 Eigenvalues --- 0.05625 0.05827 0.05902 0.06560 0.07247 Eigenvalues --- 0.07968 0.08266 0.08405 0.09415 0.12554 Eigenvalues --- 0.13913 0.14843 0.15568 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16032 Eigenvalues --- 0.16057 0.16103 0.16122 0.16446 0.17147 Eigenvalues --- 0.17761 0.18909 0.19496 0.20238 0.21987 Eigenvalues --- 0.22442 0.22750 0.23013 0.23978 0.24003 Eigenvalues --- 0.24228 0.24373 0.24887 0.24969 0.25032 Eigenvalues --- 0.25095 0.25622 0.25787 0.26217 0.26474 Eigenvalues --- 0.28115 0.28351 0.28952 0.29488 0.30664 Eigenvalues --- 0.31445 0.32126 0.33359 0.34382 0.34446 Eigenvalues --- 0.34550 0.34704 0.34742 0.34865 0.35153 Eigenvalues --- 0.35378 0.35435 0.35466 0.35540 0.35627 Eigenvalues --- 0.35670 0.35698 0.35856 0.36043 0.36203 Eigenvalues --- 0.36287 0.40744 0.41248 0.41492 0.41613 Eigenvalues --- 0.42143 0.42699 0.44105 0.44456 0.45301 Eigenvalues --- 0.45680 0.46294 0.46376 0.46997 0.47122 Eigenvalues --- 0.47215 0.48247 0.48663 0.49740 0.50775 Eigenvalues --- 0.51301 0.53012 0.53718 0.55474 0.59740 Eigenvalues --- 0.62242 0.63564 1.25643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-9.61806389D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.95269701D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 -0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 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2.10398 A59 2.25215 0.00000 0.00000 -0.00000 -0.00000 2.25215 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A65 2.06935 -0.00000 0.00000 0.00000 0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15707 0.00000 0.00000 0.00000 0.00000 2.15707 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A71 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 A72 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A73 2.07514 -0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 0.00000 0.00000 0.00000 0.00000 2.09646 A75 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A76 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A77 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A78 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A79 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A81 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11227 -0.00000 0.00000 -0.00000 -0.00000 3.11227 D3 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D5 -2.79930 -0.00000 0.00000 0.00000 0.00000 -2.79930 D6 -0.72176 -0.00000 0.00000 0.00000 0.00000 -0.72176 D7 1.40251 0.00000 0.00000 0.00000 0.00000 1.40251 D8 3.12280 0.00000 0.00000 0.00000 0.00000 3.12280 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98753 -0.00000 0.00000 -0.00000 -0.00000 -0.98753 D11 1.10367 0.00000 0.00000 -0.00000 -0.00000 1.10367 D12 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D13 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 D14 -2.05845 0.00000 0.00000 0.00000 0.00000 -2.05845 D15 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D16 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D17 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D18 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12539 D19 0.02222 -0.00000 0.00000 -0.00000 -0.00000 0.02222 D20 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D21 -3.11143 0.00000 0.00000 0.00000 0.00000 -3.11143 D22 0.00555 0.00000 0.00000 -0.00000 -0.00000 0.00555 D23 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D26 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D27 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D28 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92767 0.00000 0.00000 0.00000 0.00000 -0.92767 D31 1.24890 -0.00000 0.00000 0.00000 0.00000 1.24890 D32 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D33 -2.99534 0.00000 0.00000 0.00000 0.00000 -2.99534 D34 -0.81877 0.00000 0.00000 0.00000 0.00000 -0.81877 D35 1.22821 0.00000 0.00000 0.00000 0.00000 1.22821 D36 1.16661 0.00000 0.00000 0.00000 0.00000 1.16661 D37 -2.94000 -0.00000 0.00000 0.00000 0.00000 -2.94000 D38 -0.89302 0.00000 0.00000 0.00000 0.00000 -0.89302 D39 1.14737 0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 0.00000 0.00000 -0.00000 -0.00000 -0.93907 D41 -3.03926 0.00000 0.00000 0.00000 0.00000 -3.03926 D42 -3.08890 -0.00000 0.00000 0.00000 0.00000 -3.08890 D43 1.10785 -0.00000 0.00000 0.00000 0.00000 1.10785 D44 -0.99234 -0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 0.00000 0.00000 -0.97831 D46 -3.06476 0.00000 0.00000 -0.00000 -0.00000 -3.06476 D47 1.11824 0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10265 -0.00000 0.00000 0.00000 0.00000 -3.10265 D49 0.04331 -0.00000 0.00000 0.00000 0.00000 0.04331 D50 1.12334 0.00000 0.00000 0.00000 0.00000 1.12334 D51 -2.01389 0.00000 0.00000 0.00000 0.00000 -2.01389 D52 -0.99260 0.00000 0.00000 0.00000 0.00000 -0.99260 D53 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 D54 1.12846 0.00000 0.00000 0.00000 0.00000 1.12847 D55 -0.97684 0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08209 -0.00000 0.00000 0.00000 0.00000 -1.08209 D58 3.09580 -0.00000 0.00000 0.00000 0.00000 3.09580 D59 1.00949 -0.00000 0.00000 0.00000 0.00000 1.00949 D60 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D61 1.05671 0.00000 0.00000 0.00000 0.00000 1.05671 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96114 0.00000 0.00000 0.00000 0.00000 1.96114 D64 -1.22130 0.00000 0.00000 0.00000 0.00000 -1.22130 D65 -2.13087 0.00000 0.00000 0.00000 0.00000 -2.13086 D66 0.96988 0.00000 0.00000 0.00000 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-0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D86 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14028 D87 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D88 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D89 -3.09256 0.00000 0.00000 0.00003 0.00003 -3.09253 D90 0.04956 0.00000 0.00000 0.00003 0.00003 0.04959 D91 0.05038 0.00000 0.00000 0.00003 0.00003 0.05041 D92 -3.09068 0.00000 0.00000 0.00003 0.00003 -3.09065 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13923 -0.00000 0.00000 0.00000 0.00000 -3.13922 D102 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D103 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D104 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D105 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D106 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D107 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D108 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D112 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.316743D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779740 2.571923 2 9 0 -3.577713 -1.139365 1.743049 3 9 0 -7.049496 -1.127894 -1.420571 4 8 0 -0.882474 0.274253 -1.279846 5 7 0 -2.122200 2.064596 0.712244 6 7 0 1.551518 -1.020709 0.240349 7 7 0 -1.799300 2.770919 -0.407646 8 7 0 -3.447528 3.818520 0.734500 9 7 0 8.667941 0.997603 -1.656680 10 6 0 -1.573667 -0.217526 -0.146144 11 6 0 -0.893198 -1.575572 0.259532 12 6 0 -1.443138 0.809674 1.014592 13 6 0 -3.058500 -0.466907 -0.481498 14 6 0 -0.817705 -2.546645 -0.933195 15 6 0 0.479842 -1.401609 0.870022 16 6 0 -3.987538 -0.910936 0.464912 17 6 0 -3.547697 -0.259349 -1.777333 18 6 0 2.666004 -0.992335 1.062353 19 6 0 -5.327030 -1.140648 0.184139 20 6 0 -4.884639 -0.475761 -2.111483 21 6 0 -3.105095 2.705777 1.373512 22 6 0 2.426252 -1.373270 2.361513 23 6 0 -5.752017 -0.913008 -1.119117 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625344 3.807702 -0.347610 26 6 0 5.140646 -0.577348 1.264773 27 6 0 4.032748 -0.150702 -0.843116 28 6 0 6.350615 -0.175406 0.717297 29 6 0 5.237981 0.253210 -1.402071 30 6 0 6.408462 0.244209 -0.624150 31 6 0 7.654370 0.659517 -1.193626 32 1 0 -1.532752 -2.017324 1.027989 33 1 0 -0.384684 1.023923 1.175158 34 1 0 -1.874321 0.421577 1.936258 35 1 0 -0.168713 -2.145035 -1.712395 36 1 0 -1.810742 -2.717952 -1.355513 37 1 0 -0.414582 -3.508328 -0.604821 38 1 0 -1.072681 1.231617 -1.347252 39 1 0 -2.850942 0.074000 -2.536569 40 1 0 -6.007273 -1.483042 0.954154 41 1 0 -5.250567 -0.311580 -3.118363 42 1 0 -3.526912 2.336732 2.297533 43 1 0 3.115759 -1.435856 3.190197 44 1 0 -2.626825 4.576625 -1.107701 45 1 0 5.120062 -0.901030 2.299481 46 1 0 3.128109 -0.144012 -1.438711 47 1 0 7.251995 -0.185363 1.320000 48 1 0 5.279268 0.576270 -2.436517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154496 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820580 7 N 6.013155 4.804015 6.617501 2.799043 1.362831 8 N 7.242622 5.061100 6.487335 4.816525 2.198463 9 N 9.384204 12.887235 15.862261 9.585180 11.098532 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742036 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337060 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691599 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043819 3.891662 6.169460 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188593 5.935269 23 C 7.539001 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662083 11.190164 5.228136 6.633411 25 C 7.157683 5.454478 6.714498 4.048694 2.101158 26 C 4.723067 8.749537 12.494549 6.593807 7.748167 27 C 4.999943 8.098446 11.140219 4.952850 6.723843 28 C 6.100916 10.027616 13.602967 7.517204 8.763916 29 C 6.319804 9.462955 12.364865 6.121712 7.869162 30 C 6.794744 10.355752 13.551147 7.320423 8.824508 31 C 8.222122 11.748179 14.813845 8.545968 10.059219 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336389 3.898429 7.469127 2.614737 2.077559 34 H 3.494544 2.318494 6.360158 3.368797 2.063774 35 H 4.399910 4.957091 6.961674 2.559201 5.236027 36 H 4.789102 3.900668 5.475132 3.133799 5.219712 37 H 3.803857 4.596725 7.096055 3.870724 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952694 3.520409 6.183569 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236315 6.769758 44 H 8.089641 6.457825 7.224918 4.645729 3.142791 45 H 4.451920 8.718814 12.727467 7.086841 7.985275 46 H 4.934440 7.488817 10.225067 4.035463 6.088538 47 H 6.797086 10.879874 14.592180 8.552194 9.659565 48 H 7.142883 9.942751 12.487384 6.276637 8.179947 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975154 2.262437 0.000000 9 N 7.636477 10.689615 12.667276 0.000000 10 C 3.249810 3.008337 4.536138 10.423473 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459681 1.555469 13 C 4.698939 3.474846 4.471563 11.875827 1.542525 14 C 3.052688 5.432882 7.086077 10.151975 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544693 4.371018 4.767813 12.973235 2.584760 17 C 5.536489 3.757054 4.790444 12.280729 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476115 19 C 6.879824 5.300514 5.331864 14.276553 3.879301 20 C 6.874024 4.792005 5.348435 13.640018 3.858987 21 C 6.070815 2.209495 1.328079 12.276168 3.633225 22 C 2.321378 6.534357 8.006443 7.792663 4.860395 23 C 7.429762 5.449906 5.579778 14.555912 4.346145 24 C 2.464456 6.721114 8.614938 5.408936 5.583241 25 C 6.411352 1.326979 1.359067 11.711047 4.165222 26 C 3.758704 7.884842 9.662379 4.843260 6.870383 27 C 2.843820 6.537452 8.613833 4.844121 5.649967 28 C 4.896259 8.738847 10.580895 3.518766 7.971296 29 C 4.232071 7.539964 9.628833 3.519030 6.942442 30 C 5.092866 8.590605 10.571762 2.595952 8.009748 31 C 6.490319 9.718418 11.702525 1.164495 9.328616 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967030 2.749254 4.169528 9.485252 2.168114 34 H 4.085666 3.319475 3.931720 11.152591 2.198919 35 H 2.834875 5.341141 7.232005 9.379005 2.853477 36 H 4.090501 5.570125 7.054976 11.121998 2.787635 37 H 3.281480 6.433138 8.042092 10.193236 3.518983 38 H 3.805243 1.944295 4.082358 9.748345 1.947732 39 H 5.318958 3.593277 5.007718 11.589301 2.725903 40 H 7.606484 6.136589 5.891274 15.110657 4.740153 41 H 7.619197 5.362931 5.929015 14.056150 4.728903 42 H 6.426108 3.239005 2.155242 12.889667 4.038683 43 H 3.364639 7.402650 8.758747 7.761486 5.882705 44 H 7.113785 2.106051 2.154526 11.860966 5.001761 45 H 4.121754 8.287902 9.905903 5.643001 7.159209 46 H 2.464444 5.817153 7.978941 5.660436 4.876765 47 H 5.861645 9.677308 11.439128 3.502133 8.946671 48 H 4.859226 7.683679 9.834861 3.502680 7.269019 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305150 2.232443 19 C 4.455750 4.424707 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642372 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601886 7.088240 5.365009 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197922 6.732951 8.383774 6.649146 4.749561 27 C 5.245096 5.861632 7.107500 5.410688 4.137964 28 C 7.392080 7.861384 9.489655 7.728629 5.999406 29 C 6.610350 7.126518 8.378403 6.688076 5.526366 30 C 7.576723 8.040699 9.494704 7.752539 6.331650 31 C 8.953670 9.362874 10.795441 9.062193 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967903 5.528038 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385585 6.903118 8.649347 6.958112 4.881145 46 H 4.593942 5.274894 6.268545 4.647326 3.731637 47 H 8.330753 8.757208 10.470481 8.704745 6.895200 48 H 7.070958 7.560117 8.627207 7.013248 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861373 4.598542 5.043229 22 C 6.704294 7.352478 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955905 7.851920 1.474285 9.310771 9.222853 25 C 4.978083 4.408599 7.281945 5.662865 5.154001 26 C 9.169232 9.211017 2.517348 10.538374 10.579025 27 C 8.161733 7.638567 2.491415 9.467877 9.013003 28 C 10.367359 10.208174 3.789828 11.729593 11.589787 29 C 9.484254 8.808614 3.773571 10.773967 10.173599 30 C 10.516522 10.035362 4.287111 11.844532 11.413354 31 C 11.863857 11.254836 5.718553 13.177844 12.623710 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513164 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835019 4.175126 5.123616 35 H 4.565861 3.870085 4.130807 5.586937 5.018536 36 H 3.364179 3.039684 5.372623 4.150024 3.879144 37 H 4.544974 4.663374 4.312737 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831625 7.138668 4.449610 5.403052 43 H 7.626241 8.394175 2.219619 8.966840 9.645516 44 H 5.868388 4.968204 7.983514 6.453462 5.624225 45 H 9.290540 9.600116 2.749768 10.661793 10.942190 46 H 7.405700 6.685384 2.681141 8.666967 8.047783 47 H 11.295341 11.235314 4.663571 12.666279 12.615756 48 H 9.823634 8.890900 4.640233 11.059350 10.223377 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838369 2.544364 9.852564 0.000000 25 C 2.099205 7.726606 5.714579 7.954451 0.000000 26 C 8.875978 3.033853 11.155524 1.407329 9.063060 27 C 8.001357 3.787499 9.818294 1.406721 7.761745 28 C 9.906679 4.420289 12.263367 2.432160 9.877603 29 C 9.128300 4.971501 11.055324 2.432748 8.693572 30 C 10.027848 5.233395 12.225440 2.812985 9.715175 31 C 11.249153 6.641118 13.498503 4.244441 10.784217 32 H 4.989922 4.226914 4.861252 5.705582 6.084157 33 H 3.204467 3.880120 6.150095 4.678780 3.884432 34 H 2.655005 4.679449 5.113997 6.091718 4.152822 35 H 6.455659 4.891441 5.748317 4.940953 6.582762 36 H 6.208040 5.794529 4.341354 6.430627 6.653091 37 H 7.054627 4.629034 5.957213 5.383756 7.647086 38 H 3.702216 5.725636 5.152440 5.656190 3.169584 39 H 4.720125 7.344016 3.376327 7.484932 4.333933 40 H 5.113189 8.550851 2.165306 10.020336 6.412801 41 H 5.821033 9.491563 2.147126 9.899205 5.615812 42 H 1.080712 7.014868 5.213962 8.232229 3.158063 43 H 7.691066 1.079840 9.873247 2.951857 8.542321 44 H 3.144079 8.542264 6.316883 8.513569 1.081195 45 H 9.028825 2.735594 11.396888 2.167921 9.443017 46 H 7.408288 4.055291 8.919088 2.150478 7.064614 47 H 10.753179 5.077762 13.250776 3.414148 10.783660 48 H 9.452442 5.912825 11.209047 3.415005 8.791393 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161177 8.101646 7.543431 8.420628 33 H 5.753379 4.996687 6.856550 6.233015 7.070523 34 H 7.117479 6.553311 8.336176 7.858602 8.671311 35 H 6.285736 4.731309 7.230801 5.922856 7.081807 36 H 7.731098 6.403100 8.795955 7.649475 8.767246 37 H 6.553365 5.577561 7.656649 6.836392 7.786902 38 H 6.978572 5.313226 7.832459 6.386294 7.580591 39 H 8.873552 7.092493 9.763119 8.170060 9.456367 40 H 11.188962 10.286269 12.429136 11.619902 12.634275 41 H 11.280950 9.559423 12.219585 10.643039 11.935784 42 H 9.202447 8.555669 10.313755 9.739173 10.565347 43 H 2.923091 4.331293 4.262424 5.333451 5.311662 44 H 9.619027 8.171141 10.320216 8.979630 10.031952 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388701 3.254060 0.000000 34 H 10.032384 2.624854 1.777951 0.000000 35 H 8.326780 3.063759 4.292657 4.775905 0.000000 36 H 10.050962 2.499848 4.737043 4.549335 1.775347 37 H 9.100858 2.477795 4.869346 4.902252 1.773624 38 H 8.747132 4.050809 2.622791 3.475662 3.514580 39 H 10.606974 4.337895 4.556501 4.591381 3.577391 40 H 13.994427 4.506911 6.160132 4.655470 6.452712 41 H 13.083770 5.824426 6.625308 6.122561 5.582431 42 H 11.833102 4.954414 3.585637 2.555268 6.887907 43 H 6.648870 5.159642 4.729059 5.470221 5.943576 44 H 11.002458 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864601 5.939005 7.127595 6.753803 46 H 4.603559 5.596207 4.531678 6.060909 3.866269 47 H 2.682171 8.978481 7.733189 9.167212 8.252432 48 H 2.681942 8.070511 6.732380 8.385638 6.132728 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743476 2.432440 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793018 2.499071 4.304686 42 H 6.468371 7.230144 4.530892 5.380096 4.748424 43 H 6.824782 5.582169 6.726581 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729220 7.238663 45 H 8.043397 6.772390 7.496461 9.374165 11.223468 46 H 5.569950 4.956275 4.421240 6.082916 9.538030 47 H 9.782922 8.574581 8.855636 10.817103 13.327640 48 H 7.892320 7.242858 6.477904 8.146324 11.963421 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691187 0.000000 44 H 5.900959 4.174074 9.359441 0.000000 45 H 11.715393 9.233270 2.257575 10.081064 0.000000 46 H 8.547018 8.025143 4.805810 7.450721 4.302910 47 H 13.267593 11.113117 4.708483 11.232157 2.452896 48 H 10.589175 10.151811 6.355260 8.959626 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278073425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3501 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1651 1449. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000700 -0.000003308 -0.000002357 2 9 0.000000448 -0.000002872 -0.000000770 3 9 -0.000000094 0.000000825 -0.000000204 4 8 -0.000000262 0.000001552 0.000000657 5 7 -0.000000261 -0.000001236 0.000003301 6 7 0.000000154 -0.000000106 -0.000001508 7 7 -0.000000460 0.000000254 0.000004037 8 7 -0.000000460 -0.000001580 0.000005848 9 7 -0.000000401 0.000003477 -0.000000011 10 6 -0.000000056 -0.000000063 0.000000066 11 6 0.000000258 -0.000000509 -0.000001836 12 6 0.000000062 -0.000001623 0.000001443 13 6 -0.000000025 0.000000171 0.000000005 14 6 0.000000203 0.000001114 -0.000003116 15 6 0.000000368 -0.000001114 -0.000001830 16 6 0.000000237 -0.000001205 -0.000000479 17 6 -0.000000240 0.000001814 0.000000419 18 6 0.000000275 -0.000001034 -0.000001625 19 6 0.000000176 -0.000001061 -0.000000487 20 6 -0.000000269 0.000002076 0.000000289 21 6 -0.000000208 -0.000002270 0.000004218 22 6 0.000000575 -0.000002825 -0.000002078 23 6 -0.000000069 0.000000613 -0.000000120 24 6 0.000000157 -0.000000090 -0.000001293 25 6 -0.000000614 0.000000078 0.000005606 26 6 0.000000353 -0.000000927 -0.000001472 27 6 -0.000000102 0.000001718 -0.000000809 28 6 0.000000146 0.000000019 -0.000001285 29 6 -0.000000167 0.000002615 -0.000000361 30 6 -0.000000099 0.000001778 -0.000000650 31 6 -0.000000507 0.000002636 -0.000000179 32 1 0.000000462 -0.000001610 -0.000002300 33 1 0.000000042 -0.000001635 0.000001548 34 1 0.000000250 -0.000002863 0.000001001 35 1 0.000000019 0.000002228 -0.000002698 36 1 0.000000169 0.000001515 -0.000003187 37 1 0.000000409 0.000000723 -0.000004473 38 1 -0.000000425 0.000001616 0.000001940 39 1 -0.000000461 0.000002934 0.000000691 40 1 0.000000364 -0.000002178 -0.000000846 41 1 -0.000000488 0.000003351 0.000000584 42 1 0.000000046 -0.000003587 0.000003785 43 1 0.000000717 -0.000003806 -0.000002304 44 1 -0.000000873 0.000001067 0.000006645 45 1 0.000000508 -0.000002301 -0.000001921 46 1 -0.000000246 0.000002340 -0.000000589 47 1 0.000000209 -0.000000692 -0.000001323 48 1 -0.000000517 0.000003980 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001813 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 0.000000027 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 Trust test= 0.00D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00241 0.00297 0.00330 0.00540 Eigenvalues --- 0.00700 0.00965 0.01414 0.01437 0.01477 Eigenvalues --- 0.01753 0.01771 0.01964 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02133 Eigenvalues --- 0.02145 0.02154 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02408 Eigenvalues --- 0.02446 0.02686 0.02939 0.03763 0.04696 Eigenvalues --- 0.04828 0.04940 0.05359 0.05505 0.05621 Eigenvalues --- 0.05626 0.05835 0.05900 0.06562 0.07252 Eigenvalues --- 0.07936 0.08268 0.08402 0.09416 0.12595 Eigenvalues --- 0.13899 0.14908 0.15611 0.15990 0.16001 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16032 Eigenvalues --- 0.16058 0.16106 0.16124 0.16443 0.17137 Eigenvalues --- 0.17762 0.18925 0.19562 0.20250 0.21990 Eigenvalues --- 0.22444 0.22758 0.23073 0.24002 0.24023 Eigenvalues --- 0.24236 0.24375 0.24888 0.24972 0.25043 Eigenvalues --- 0.25098 0.25627 0.25786 0.26226 0.26483 Eigenvalues --- 0.28124 0.28331 0.28971 0.29502 0.30688 Eigenvalues --- 0.31532 0.32114 0.33128 0.34392 0.34448 Eigenvalues --- 0.34549 0.34693 0.34748 0.34868 0.35161 Eigenvalues --- 0.35396 0.35434 0.35469 0.35540 0.35624 Eigenvalues --- 0.35665 0.35700 0.35857 0.36040 0.36186 Eigenvalues --- 0.36254 0.40767 0.41223 0.41522 0.41739 Eigenvalues --- 0.42171 0.42707 0.44113 0.44401 0.45256 Eigenvalues --- 0.45685 0.46296 0.46409 0.46985 0.47123 Eigenvalues --- 0.47215 0.48260 0.48671 0.49735 0.50958 Eigenvalues --- 0.51314 0.53054 0.53722 0.55482 0.59767 Eigenvalues --- 0.62165 0.63548 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.19056980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15459 0.84541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 0.00000 2.57292 R4 2.54973 0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 -0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 0.00000 -0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 -0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 -0.00000 0.00000 -0.00000 2.62591 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 -0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 -0.00000 0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 -0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 -0.00000 0.00000 -0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 -0.00000 0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 0.00000 1.91837 A19 1.89481 -0.00000 -0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 0.00000 -0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14557 0.00000 0.00000 -0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 0.00000 2.10995 A29 2.02765 0.00000 -0.00000 0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 -0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 -0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 -0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 -0.00000 0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 0.00000 2.12531 A51 2.06725 -0.00000 0.00000 -0.00000 0.00000 2.06725 A52 2.12072 0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92917 0.00000 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2.11159 A73 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07514 A74 2.09646 0.00000 -0.00000 0.00000 -0.00000 2.09646 A75 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A77 2.09275 0.00000 -0.00000 0.00000 0.00000 2.09275 A78 2.09230 0.00000 -0.00000 0.00000 0.00000 2.09230 A79 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A81 2.08919 0.00000 -0.00000 0.00000 -0.00000 2.08919 A82 2.09636 -0.00000 0.00000 -0.00000 0.00000 2.09636 A83 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D2 3.11227 0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13676 D5 -2.79930 0.00000 -0.00000 0.00000 -0.00000 -2.79930 D6 -0.72176 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.610971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779741 2.571920 2 9 0 -3.577713 -1.139370 1.743046 3 9 0 -7.049496 -1.127892 -1.420574 4 8 0 -0.882474 0.274258 -1.279844 5 7 0 -2.122201 2.064595 0.712250 6 7 0 1.551519 -1.020709 0.240347 7 7 0 -1.799302 2.770921 -0.407637 8 7 0 -3.447530 3.818517 0.734511 9 7 0 8.667944 0.997595 -1.656682 10 6 0 -1.573667 -0.217524 -0.146144 11 6 0 -0.893198 -1.575572 0.259528 12 6 0 -1.443139 0.809672 1.014595 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817704 -2.546641 -0.933201 15 6 0 0.479843 -1.401610 0.870019 16 6 0 -3.987538 -0.910938 0.464910 17 6 0 -3.547697 -0.259343 -1.777333 18 6 0 2.666004 -0.992335 1.062351 19 6 0 -5.327030 -1.140650 0.184136 20 6 0 -4.884639 -0.475756 -2.111484 21 6 0 -3.105097 2.705773 1.373521 22 6 0 2.426251 -1.373270 2.361511 23 6 0 -5.752016 -0.913005 -1.119119 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625347 3.807704 -0.347599 26 6 0 5.140642 -0.577322 1.264780 27 6 0 4.032754 -0.150730 -0.843126 28 6 0 6.350611 -0.175382 0.717304 29 6 0 5.237988 0.253180 -1.402081 30 6 0 6.408464 0.244205 -0.624152 31 6 0 7.654372 0.659511 -1.193627 32 1 0 -1.532751 -2.017326 1.027985 33 1 0 -0.384685 1.023922 1.175162 34 1 0 -1.874321 0.421573 1.936260 35 1 0 -0.168713 -2.145029 -1.712400 36 1 0 -1.810741 -2.717948 -1.355519 37 1 0 -0.414581 -3.508325 -0.604829 38 1 0 -1.072683 1.231622 -1.347248 39 1 0 -2.850942 0.074008 -2.536568 40 1 0 -6.007273 -1.483047 0.954150 41 1 0 -5.250567 -0.311571 -3.118363 42 1 0 -3.526914 2.336725 2.297541 43 1 0 3.115759 -1.435859 3.190195 44 1 0 -2.626829 4.576628 -1.107688 45 1 0 5.120053 -0.900979 2.299496 46 1 0 3.128120 -0.144059 -1.438727 47 1 0 7.251986 -0.185318 1.320013 48 1 0 5.279280 0.576219 -2.436533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820582 7 N 6.013152 4.804015 6.617500 2.799043 1.362831 8 N 7.242619 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887238 15.862262 9.585182 11.098539 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742033 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921293 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337060 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282434 10.028671 4.436422 5.691599 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043816 3.891663 6.169459 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188592 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190165 5.228137 6.633413 25 C 7.157680 5.454479 6.714497 4.048695 2.101158 26 C 4.723067 8.749534 12.494547 6.593802 7.748155 27 C 4.999944 8.098451 11.140223 4.952859 6.723863 28 C 6.100916 10.027614 13.602965 7.517201 8.763907 29 C 6.319804 9.462960 12.364868 6.121720 7.869181 30 C 6.794745 10.355754 13.551148 7.320425 8.824514 31 C 8.222122 11.748181 14.813846 8.545970 10.059226 32 H 2.777827 2.337518 6.100902 3.316668 4.136328 33 H 3.336386 3.898430 7.469127 2.614737 2.077559 34 H 3.494541 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957090 6.961674 2.559201 5.236027 36 H 4.789103 3.900667 5.475131 3.133800 5.219712 37 H 3.803859 4.596724 7.096055 3.870724 5.975625 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952691 3.520410 6.183569 4.903521 2.135514 43 H 2.455644 6.854539 11.166308 6.236314 6.769757 44 H 8.089638 6.457825 7.224917 4.645729 3.142791 45 H 4.451920 8.718807 12.727463 7.086832 7.985250 46 H 4.934440 7.488827 10.225073 4.035480 6.088574 47 H 6.797086 10.879870 14.592178 8.552188 9.659548 48 H 7.142883 9.942759 12.487389 6.276649 8.179977 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975156 2.262437 0.000000 9 N 7.636477 10.689623 12.667286 0.000000 10 C 3.249810 3.008337 4.536138 10.423476 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459686 1.555469 13 C 4.698940 3.474846 4.471563 11.875829 1.542525 14 C 3.052687 5.432883 7.086077 10.151973 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767813 12.973237 2.584760 17 C 5.536489 3.757054 4.790443 12.280730 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476115 19 C 6.879824 5.300514 5.331864 14.276554 3.879301 20 C 6.874024 4.792004 5.348435 13.640019 3.858987 21 C 6.070817 2.209495 1.328079 12.276176 3.633225 22 C 2.321378 6.534355 8.006441 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555914 4.346145 24 C 2.464456 6.721117 8.614940 5.408936 5.583241 25 C 6.411354 1.326979 1.359067 11.711056 4.165222 26 C 3.758704 7.884829 9.662364 4.843260 6.870379 27 C 2.843819 6.537475 8.613856 4.844121 5.649974 28 C 4.896259 8.738837 10.580884 3.518766 7.971293 29 C 4.232071 7.539986 9.628857 3.519030 6.942449 30 C 5.092866 8.590611 10.571769 2.595952 8.009751 31 C 6.490319 9.718425 11.702533 1.164495 9.328619 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967032 2.749255 4.169528 9.485258 2.168114 34 H 4.085667 3.319475 3.931720 11.152596 2.198919 35 H 2.834875 5.341141 7.232006 9.379003 2.853477 36 H 4.090501 5.570125 7.054976 11.121996 2.787635 37 H 3.281480 6.433138 8.042092 10.193232 3.518983 38 H 3.805244 1.944295 4.082358 9.748350 1.947732 39 H 5.318958 3.593276 5.007717 11.589303 2.725903 40 H 7.606484 6.136589 5.891274 15.110659 4.740153 41 H 7.619198 5.362930 5.929014 14.056151 4.728903 42 H 6.426110 3.239005 2.155242 12.889674 4.038683 43 H 3.364639 7.402649 8.758745 7.761486 5.882704 44 H 7.113787 2.106051 2.154526 11.860976 5.001761 45 H 4.121755 8.287876 9.905872 5.643001 7.159201 46 H 2.464442 5.817193 7.978982 5.660436 4.876779 47 H 5.861646 9.677290 11.439107 3.502133 8.946665 48 H 4.859225 7.683714 9.834899 3.502681 7.269030 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642370 6.243934 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601887 7.088241 5.365008 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197923 6.732942 8.383771 6.649152 4.749562 27 C 5.245095 5.861647 7.107506 5.410679 4.137964 28 C 7.392081 7.861377 9.489652 7.728634 5.999407 29 C 6.610350 7.126533 8.378408 6.688068 5.526366 30 C 7.576723 8.040703 9.494706 7.752537 6.331651 31 C 8.953670 9.362879 10.795443 9.062191 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385587 6.903100 8.649340 6.958124 4.881146 46 H 4.593941 5.274922 6.268555 4.647309 3.731637 47 H 8.330753 8.757196 10.470476 8.704753 6.895201 48 H 7.070957 7.560139 8.627216 7.013236 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861373 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851920 1.474285 9.310772 9.222854 25 C 4.978083 4.408599 7.281946 5.662864 5.154000 26 C 9.169229 9.211015 2.517348 10.538372 10.579023 27 C 8.161738 7.638572 2.491415 9.467881 9.013007 28 C 10.367357 10.208172 3.789828 11.729592 11.589785 29 C 9.484259 8.808619 3.773571 10.773972 10.173603 30 C 10.516524 10.035364 4.287112 11.844533 11.413355 31 C 11.863858 11.254837 5.718553 13.177846 12.623712 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835019 4.175126 5.123616 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364178 3.039684 5.372624 4.150024 3.879144 37 H 4.544974 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449611 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983514 6.453461 5.624224 45 H 9.290534 9.600111 2.749768 10.661788 10.942186 46 H 7.405709 6.685393 2.681141 8.666974 8.047791 47 H 11.295337 11.235310 4.663571 12.666275 12.615752 48 H 9.823641 8.890907 4.640233 11.059356 10.223383 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838371 2.544364 9.852564 0.000000 25 C 2.099205 7.726604 5.714578 7.954453 0.000000 26 C 8.875964 3.033853 11.155522 1.407329 9.063046 27 C 8.001378 3.787500 9.818298 1.406721 7.761769 28 C 9.906669 4.420289 12.263366 2.432160 9.877592 29 C 9.128321 4.971502 11.055327 2.432748 8.693596 30 C 10.027854 5.233395 12.225441 2.812985 9.715181 31 C 11.249160 6.641118 13.498504 4.244442 10.784225 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880118 6.150095 4.678781 3.884432 34 H 2.655005 4.679447 5.113997 6.091719 4.152822 35 H 6.455659 4.891442 5.748316 4.940953 6.582763 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054627 4.629035 5.957213 5.383756 7.647087 38 H 3.702217 5.725635 5.152440 5.656191 3.169584 39 H 4.720124 7.344015 3.376327 7.484932 4.333932 40 H 5.113189 8.550851 2.165306 10.020337 6.412800 41 H 5.821033 9.491563 2.147126 9.899206 5.615811 42 H 1.080712 7.014865 5.213962 8.232231 3.158063 43 H 7.691064 1.079840 9.873247 2.951858 8.542320 44 H 3.144079 8.542262 6.316882 8.513572 1.081195 45 H 9.028797 2.735593 11.396884 2.167922 9.442988 46 H 7.408324 4.055292 8.919095 2.150477 7.064657 47 H 10.753160 5.077762 13.250773 3.414148 10.783639 48 H 9.452475 5.912825 11.209053 3.415005 8.791432 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753368 4.996705 6.856543 6.233032 7.070528 34 H 7.117470 6.553325 8.336170 7.858615 8.671315 35 H 6.285742 4.731300 7.230806 5.922848 7.081806 36 H 7.731104 6.403093 8.795960 7.649468 8.767244 37 H 6.553375 5.577547 7.656656 6.836379 7.786899 38 H 6.978565 5.313240 7.832453 6.386308 7.580594 39 H 8.873550 7.092498 9.763117 8.170065 9.456368 40 H 11.188960 10.286273 12.429134 11.619906 12.634277 41 H 11.280948 9.559426 12.219583 10.643043 11.935785 42 H 9.202434 8.555688 10.313745 9.739193 10.565352 43 H 2.923091 4.331295 4.262425 5.333452 5.311663 44 H 9.619012 8.171166 10.320204 8.979656 10.031959 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388707 3.254060 0.000000 34 H 10.032388 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737043 4.549334 1.775347 37 H 9.100854 2.477795 4.869346 4.902252 1.773624 38 H 8.747136 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452712 41 H 13.083771 5.824427 6.625308 6.122561 5.582431 42 H 11.833109 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729057 5.470220 5.943577 44 H 11.002467 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938982 7.127577 6.753815 46 H 4.603559 5.596205 4.531710 6.060932 3.866249 47 H 2.682171 8.978482 7.733175 9.167201 8.252441 48 H 2.681942 8.070510 6.732405 8.385657 6.132714 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946760 6.149014 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748425 43 H 6.824783 5.582170 6.726580 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238662 45 H 8.043408 6.772410 7.496446 9.374160 11.223464 46 H 5.569935 4.956249 4.421268 6.082926 9.538037 47 H 9.782930 8.574594 8.855626 10.817099 13.327637 48 H 7.892308 7.242838 6.477926 8.146333 11.963427 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691185 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715389 9.233243 2.257573 10.081034 0.000000 46 H 8.547024 8.025177 4.805811 7.450765 4.302911 47 H 13.267591 11.113098 4.708483 11.232135 2.452895 48 H 10.589180 10.151842 6.355262 8.959668 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277125593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3135 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1289 576. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000663 -0.000003326 -0.000002378 2 9 0.000000444 -0.000002864 -0.000000804 3 9 -0.000000074 0.000000828 -0.000000199 4 8 -0.000000263 0.000001561 0.000000632 5 7 -0.000000149 -0.000001298 0.000003174 6 7 0.000000179 -0.000000113 -0.000001465 7 7 -0.000000512 0.000000221 0.000004169 8 7 -0.000000461 -0.000001446 0.000005726 9 7 -0.000000422 0.000003473 0.000000000 10 6 0.000000002 -0.000000047 0.000000109 11 6 0.000000281 -0.000000499 -0.000001806 12 6 0.000000024 -0.000001546 0.000001443 13 6 -0.000000016 0.000000166 0.000000017 14 6 0.000000210 0.000001100 -0.000003121 15 6 0.000000330 -0.000001105 -0.000001829 16 6 0.000000197 -0.000001235 -0.000000396 17 6 -0.000000277 0.000001821 0.000000356 18 6 0.000000340 -0.000001028 -0.000001656 19 6 0.000000184 -0.000001051 -0.000000512 20 6 -0.000000303 0.000002062 0.000000307 21 6 -0.000000151 -0.000002330 0.000004218 22 6 0.000000599 -0.000002791 -0.000002119 23 6 -0.000000057 0.000000618 -0.000000130 24 6 0.000000144 -0.000000097 -0.000001298 25 6 -0.000000655 0.000000058 0.000005649 26 6 0.000000274 -0.000000941 -0.000001507 27 6 -0.000000129 0.000001698 -0.000000731 28 6 0.000000136 -0.000000035 -0.000001166 29 6 -0.000000296 0.000002621 -0.000000410 30 6 -0.000000143 0.000001762 -0.000000620 31 6 -0.000000321 0.000002697 -0.000000268 32 1 0.000000456 -0.000001611 -0.000002305 33 1 0.000000024 -0.000001645 0.000001547 34 1 0.000000250 -0.000002872 0.000000999 35 1 0.000000023 0.000002234 -0.000002703 36 1 0.000000161 0.000001514 -0.000003190 37 1 0.000000407 0.000000724 -0.000004472 38 1 -0.000000418 0.000001608 0.000001939 39 1 -0.000000445 0.000002933 0.000000694 40 1 0.000000368 -0.000002176 -0.000000847 41 1 -0.000000483 0.000003349 0.000000589 42 1 0.000000009 -0.000003604 0.000003849 43 1 0.000000735 -0.000003798 -0.000002299 44 1 -0.000000874 0.000001064 0.000006647 45 1 0.000000505 -0.000002318 -0.000001925 46 1 -0.000000227 0.000002359 -0.000000588 47 1 0.000000235 -0.000000700 -0.000001330 48 1 -0.000000503 0.000004005 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000009 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -4.73D-11 DEPred=-7.61D-12 R= 6.21D+00 Trust test= 6.21D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00240 0.00279 0.00328 0.00536 Eigenvalues --- 0.00700 0.00965 0.01412 0.01441 0.01481 Eigenvalues --- 0.01752 0.01776 0.01967 0.02005 0.02025 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02134 Eigenvalues --- 0.02145 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02282 0.02407 Eigenvalues --- 0.02446 0.02681 0.02941 0.03766 0.04658 Eigenvalues --- 0.04827 0.04926 0.05354 0.05503 0.05600 Eigenvalues --- 0.05625 0.05828 0.05907 0.06562 0.07250 Eigenvalues --- 0.07969 0.08268 0.08404 0.09415 0.12541 Eigenvalues --- 0.13919 0.14832 0.15566 0.15991 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16032 Eigenvalues --- 0.16058 0.16105 0.16125 0.16448 0.17148 Eigenvalues --- 0.17760 0.18907 0.19497 0.20256 0.21988 Eigenvalues --- 0.22442 0.22752 0.23016 0.23978 0.24002 Eigenvalues --- 0.24243 0.24373 0.24888 0.24972 0.25034 Eigenvalues --- 0.25097 0.25624 0.25789 0.26220 0.26477 Eigenvalues --- 0.28125 0.28352 0.28958 0.29509 0.30670 Eigenvalues --- 0.31452 0.32143 0.33455 0.34383 0.34448 Eigenvalues --- 0.34550 0.34705 0.34743 0.34869 0.35152 Eigenvalues --- 0.35381 0.35435 0.35466 0.35540 0.35626 Eigenvalues --- 0.35670 0.35698 0.35865 0.36050 0.36212 Eigenvalues --- 0.36324 0.40768 0.41276 0.41499 0.41646 Eigenvalues --- 0.42164 0.42701 0.44089 0.44449 0.45295 Eigenvalues --- 0.45676 0.46297 0.46375 0.47010 0.47123 Eigenvalues --- 0.47220 0.48267 0.48649 0.49743 0.50786 Eigenvalues --- 0.51305 0.52996 0.53719 0.55495 0.59791 Eigenvalues --- 0.62280 0.63602 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.57096716D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89523 0.10477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 -0.00000 0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.220858D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779741 2.571920 2 9 0 -3.577713 -1.139370 1.743047 3 9 0 -7.049496 -1.127892 -1.420574 4 8 0 -0.882474 0.274257 -1.279844 5 7 0 -2.122201 2.064595 0.712250 6 7 0 1.551519 -1.020709 0.240347 7 7 0 -1.799301 2.770920 -0.407638 8 7 0 -3.447530 3.818518 0.734510 9 7 0 8.667943 0.997597 -1.656682 10 6 0 -1.573667 -0.217524 -0.146144 11 6 0 -0.893198 -1.575572 0.259529 12 6 0 -1.443139 0.809672 1.014595 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817704 -2.546642 -0.933200 15 6 0 0.479843 -1.401610 0.870019 16 6 0 -3.987539 -0.910938 0.464910 17 6 0 -3.547697 -0.259344 -1.777333 18 6 0 2.666005 -0.992335 1.062351 19 6 0 -5.327030 -1.140650 0.184136 20 6 0 -4.884639 -0.475756 -2.111484 21 6 0 -3.105097 2.705773 1.373519 22 6 0 2.426252 -1.373270 2.361511 23 6 0 -5.752016 -0.913006 -1.119119 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625346 3.807704 -0.347600 26 6 0 5.140642 -0.577325 1.264779 27 6 0 4.032754 -0.150727 -0.843125 28 6 0 6.350612 -0.175384 0.717303 29 6 0 5.237987 0.253183 -1.402080 30 6 0 6.408463 0.244205 -0.624152 31 6 0 7.654371 0.659512 -1.193627 32 1 0 -1.532752 -2.017325 1.027985 33 1 0 -0.384685 1.023922 1.175162 34 1 0 -1.874322 0.421573 1.936260 35 1 0 -0.168713 -2.145030 -1.712399 36 1 0 -1.810741 -2.717949 -1.355518 37 1 0 -0.414582 -3.508326 -0.604828 38 1 0 -1.072682 1.231622 -1.347248 39 1 0 -2.850942 0.074007 -2.536568 40 1 0 -6.007273 -1.483046 0.954150 41 1 0 -5.250567 -0.311572 -3.118363 42 1 0 -3.526914 2.336726 2.297539 43 1 0 3.115759 -1.435859 3.190195 44 1 0 -2.626827 4.576628 -1.107690 45 1 0 5.120054 -0.900985 2.299494 46 1 0 3.128118 -0.144054 -1.438726 47 1 0 7.251987 -0.185323 1.320012 48 1 0 5.279278 0.576224 -2.436532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820581 7 N 6.013152 4.804015 6.617501 2.799043 1.362831 8 N 7.242619 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887237 15.862261 9.585181 11.098537 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742034 2.980909 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921293 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282434 10.028671 4.436422 5.691599 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043817 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188592 5.935268 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190164 5.228136 6.633412 25 C 7.157680 5.454479 6.714497 4.048694 2.101158 26 C 4.723068 8.749535 12.494547 6.593802 7.748156 27 C 4.999944 8.098451 11.140222 4.952858 6.723861 28 C 6.100916 10.027615 13.602965 7.517201 8.763908 29 C 6.319804 9.462960 12.364868 6.121718 7.869179 30 C 6.794745 10.355754 13.551148 7.320424 8.824513 31 C 8.222122 11.748181 14.813846 8.545969 10.059224 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336386 3.898430 7.469127 2.614737 2.077559 34 H 3.494542 2.318495 6.360157 3.368797 2.063774 35 H 4.399911 4.957090 6.961674 2.559201 5.236027 36 H 4.789102 3.900667 5.475131 3.133800 5.219712 37 H 3.803859 4.596724 7.096055 3.870724 5.975625 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952692 3.520410 6.183569 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236314 6.769757 44 H 8.089638 6.457825 7.224918 4.645729 3.142791 45 H 4.451920 8.718808 12.727464 7.086833 7.985253 46 H 4.934440 7.488826 10.225072 4.035478 6.088569 47 H 6.797086 10.879870 14.592178 8.552188 9.659550 48 H 7.142883 9.942758 12.487388 6.276648 8.179973 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975156 2.262437 0.000000 9 N 7.636477 10.689621 12.667284 0.000000 10 C 3.249810 3.008337 4.536138 10.423475 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459685 1.555469 13 C 4.698940 3.474846 4.471563 11.875829 1.542525 14 C 3.052688 5.432882 7.086077 10.151973 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767814 12.973237 2.584760 17 C 5.536489 3.757054 4.790443 12.280730 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476115 19 C 6.879824 5.300514 5.331864 14.276554 3.879301 20 C 6.874024 4.792005 5.348435 13.640019 3.858987 21 C 6.070817 2.209495 1.328079 12.276174 3.633225 22 C 2.321378 6.534355 8.006442 7.792663 4.860394 23 C 7.429763 5.449906 5.579777 14.555913 4.346145 24 C 2.464456 6.721116 8.614940 5.408936 5.583241 25 C 6.411353 1.326979 1.359067 11.711054 4.165222 26 C 3.758704 7.884830 9.662366 4.843260 6.870379 27 C 2.843819 6.537471 8.613853 4.844121 5.649973 28 C 4.896259 8.738838 10.580885 3.518766 7.971293 29 C 4.232071 7.539983 9.628854 3.519030 6.942448 30 C 5.092866 8.590609 10.571768 2.595952 8.009750 31 C 6.490319 9.718423 11.702531 1.164495 9.328618 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967032 2.749254 4.169528 9.485258 2.168114 34 H 4.085668 3.319475 3.931720 11.152595 2.198919 35 H 2.834875 5.341141 7.232006 9.379003 2.853477 36 H 4.090501 5.570125 7.054976 11.121997 2.787635 37 H 3.281480 6.433138 8.042092 10.193233 3.518983 38 H 3.805244 1.944295 4.082358 9.748349 1.947732 39 H 5.318958 3.593276 5.007717 11.589303 2.725903 40 H 7.606484 6.136589 5.891274 15.110659 4.740153 41 H 7.619198 5.362930 5.929014 14.056150 4.728903 42 H 6.426110 3.239005 2.155242 12.889673 4.038683 43 H 3.364639 7.402649 8.758746 7.761486 5.882705 44 H 7.113786 2.106051 2.154526 11.860974 5.001761 45 H 4.121755 8.287878 9.905876 5.643001 7.159202 46 H 2.464443 5.817188 7.978977 5.660436 4.876777 47 H 5.861645 9.677291 11.439109 3.502133 8.946666 48 H 4.859225 7.683709 9.834894 3.502681 7.269029 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601887 7.088241 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732943 8.383771 6.649151 4.749562 27 C 5.245095 5.861645 7.107505 5.410680 4.137964 28 C 7.392080 7.861378 9.489652 7.728633 5.999407 29 C 6.610350 7.126531 8.378407 6.688069 5.526366 30 C 7.576723 8.040703 9.494706 7.752537 6.331651 31 C 8.953670 9.362878 10.795442 9.062191 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385587 6.903102 8.649341 6.958123 4.881146 46 H 4.593941 5.274919 6.268554 4.647311 3.731637 47 H 8.330753 8.757198 10.470477 8.704752 6.895200 48 H 7.070957 7.560136 8.627214 7.013237 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861373 4.598542 5.043228 22 C 6.704294 7.352478 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851920 1.474285 9.310772 9.222854 25 C 4.978084 4.408599 7.281945 5.662865 5.154000 26 C 9.169230 9.211015 2.517348 10.538372 10.579023 27 C 8.161738 7.638571 2.491415 9.467881 9.013006 28 C 10.367357 10.208172 3.789828 11.729592 11.589785 29 C 9.484258 8.808618 3.773571 10.773971 10.173602 30 C 10.516523 10.035363 4.287111 11.844533 11.413355 31 C 11.863858 11.254836 5.718553 13.177845 12.623711 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899335 4.129722 4.835020 4.175126 5.123616 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364177 3.039684 5.372624 4.150024 3.879144 37 H 4.544973 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449611 5.403051 43 H 7.626241 8.394175 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983514 6.453462 5.624224 45 H 9.290535 9.600111 2.749768 10.661789 10.942186 46 H 7.405708 6.685391 2.681141 8.666973 8.047789 47 H 11.295338 11.235310 4.663571 12.666276 12.615753 48 H 9.823640 8.890906 4.640233 11.059355 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943381 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838370 2.544364 9.852564 0.000000 25 C 2.099205 7.726604 5.714578 7.954453 0.000000 26 C 8.875966 3.033853 11.155522 1.407329 9.063047 27 C 8.001376 3.787499 9.818297 1.406721 7.761766 28 C 9.906670 4.420289 12.263366 2.432160 9.877592 29 C 9.128319 4.971502 11.055327 2.432748 8.693593 30 C 10.027853 5.233395 12.225441 2.812985 9.715180 31 C 11.249159 6.641118 13.498504 4.244442 10.784223 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880118 6.150095 4.678781 3.884432 34 H 2.655005 4.679448 5.113997 6.091719 4.152822 35 H 6.455659 4.891442 5.748316 4.940953 6.582762 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054627 4.629035 5.957213 5.383756 7.647086 38 H 3.702216 5.725635 5.152440 5.656191 3.169583 39 H 4.720124 7.344015 3.376327 7.484932 4.333932 40 H 5.113190 8.550851 2.165306 10.020337 6.412801 41 H 5.821033 9.491563 2.147126 9.899205 5.615811 42 H 1.080712 7.014866 5.213962 8.232231 3.158063 43 H 7.691065 1.079840 9.873247 2.951858 8.542320 44 H 3.144079 8.542262 6.316883 8.513571 1.081195 45 H 9.028800 2.735593 11.396885 2.167922 9.442991 46 H 7.408320 4.055291 8.919093 2.150477 7.064651 47 H 10.753161 5.077762 13.250773 3.414148 10.783640 48 H 9.452471 5.912825 11.209052 3.415005 8.791426 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753370 4.996703 6.856543 6.233030 7.070527 34 H 7.117472 6.553323 8.336171 7.858614 8.671315 35 H 6.285742 4.731301 7.230806 5.922849 7.081806 36 H 7.731103 6.403093 8.795959 7.649469 8.767245 37 H 6.553374 5.577548 7.656655 6.836381 7.786900 38 H 6.978565 5.313238 7.832453 6.386306 7.580593 39 H 8.873550 7.092497 9.763117 8.170064 9.456368 40 H 11.188960 10.286273 12.429135 11.619905 12.634277 41 H 11.280948 9.559425 12.219583 10.643042 11.935785 42 H 9.202436 8.555686 10.313746 9.739191 10.565351 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619013 8.171162 10.320205 8.979652 10.031957 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388706 3.254059 0.000000 34 H 10.032388 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737043 4.549334 1.775347 37 H 9.100855 2.477795 4.869346 4.902252 1.773624 38 H 8.747135 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452712 41 H 13.083770 5.824427 6.625308 6.122560 5.582431 42 H 11.833108 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729058 5.470221 5.943577 44 H 11.002465 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938985 7.127580 6.753814 46 H 4.603559 5.596206 4.531707 6.060930 3.866252 47 H 2.682171 8.978482 7.733176 9.167202 8.252440 48 H 2.681942 8.070510 6.732403 8.385655 6.132716 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748425 43 H 6.824783 5.582170 6.726580 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238663 45 H 8.043407 6.772408 7.496447 9.374160 11.223464 46 H 5.569936 4.956252 4.421264 6.082924 9.538036 47 H 9.782929 8.574592 8.855627 10.817099 13.327637 48 H 7.892309 7.242840 6.477923 8.146331 11.963426 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715390 9.233246 2.257573 10.081037 0.000000 46 H 8.547023 8.025173 4.805811 7.450760 4.302911 47 H 13.267591 11.113100 4.708483 11.232136 2.452896 48 H 10.589179 10.151838 6.355261 8.959662 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277234948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 724. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 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 0.000000711 -0.000003324 -0.000002337 2 9 0.000000452 -0.000002874 -0.000000773 3 9 -0.000000112 0.000000818 -0.000000206 4 8 -0.000000261 0.000001546 0.000000646 5 7 -0.000000352 -0.000001230 0.000003382 6 7 0.000000181 -0.000000109 -0.000001525 7 7 -0.000000403 0.000000332 0.000003926 8 7 -0.000000424 -0.000001685 0.000005909 9 7 -0.000000487 0.000003425 0.000000034 10 6 -0.000000055 -0.000000083 0.000000058 11 6 0.000000227 -0.000000500 -0.000001857 12 6 0.000000084 -0.000001667 0.000001433 13 6 -0.000000054 0.000000177 -0.000000010 14 6 0.000000205 0.000001112 -0.000003131 15 6 0.000000397 -0.000001088 -0.000001824 16 6 0.000000249 -0.000001194 -0.000000493 17 6 -0.000000226 0.000001812 0.000000445 18 6 0.000000223 -0.000001048 -0.000001621 19 6 0.000000192 -0.000001066 -0.000000466 20 6 -0.000000259 0.000002081 0.000000287 21 6 -0.000000249 -0.000002228 0.000004262 22 6 0.000000575 -0.000002809 -0.000002065 23 6 -0.000000071 0.000000618 -0.000000130 24 6 0.000000181 -0.000000083 -0.000001280 25 6 -0.000000628 0.000000082 0.000005586 26 6 0.000000306 -0.000000890 -0.000001453 27 6 -0.000000129 0.000001667 -0.000000814 28 6 0.000000114 0.000000006 -0.000001135 29 6 -0.000000270 0.000002573 -0.000000440 30 6 -0.000000191 0.000001750 -0.000000615 31 6 -0.000000196 0.000002755 -0.000000328 32 1 0.000000462 -0.000001616 -0.000002294 33 1 0.000000053 -0.000001622 0.000001552 34 1 0.000000247 -0.000002867 0.000001001 35 1 0.000000017 0.000002232 -0.000002690 36 1 0.000000176 0.000001518 -0.000003182 37 1 0.000000409 0.000000724 -0.000004469 38 1 -0.000000423 0.000001620 0.000001946 39 1 -0.000000459 0.000002929 0.000000700 40 1 0.000000361 -0.000002181 -0.000000845 41 1 -0.000000494 0.000003350 0.000000579 42 1 0.000000069 -0.000003574 0.000003742 43 1 0.000000722 -0.000003798 -0.000002316 44 1 -0.000000871 0.000001064 0.000006643 45 1 0.000000494 -0.000002282 -0.000001923 46 1 -0.000000232 0.000002325 -0.000000594 47 1 0.000000236 -0.000000669 -0.000001318 48 1 -0.000000496 0.000003969 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000063 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 Trust test= 0.00D+00 RLast= 5.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00026 0.00241 0.00274 0.00358 0.00544 Eigenvalues --- 0.00702 0.00966 0.01418 0.01431 0.01474 Eigenvalues --- 0.01755 0.01774 0.01966 0.02005 0.02026 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02132 Eigenvalues --- 0.02145 0.02155 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02282 0.02408 Eigenvalues --- 0.02446 0.02693 0.02939 0.03764 0.04815 Eigenvalues --- 0.04857 0.05006 0.05380 0.05508 0.05625 Eigenvalues --- 0.05693 0.05838 0.05924 0.06568 0.07263 Eigenvalues --- 0.07939 0.08268 0.08409 0.09421 0.12617 Eigenvalues --- 0.13985 0.14997 0.15789 0.15991 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16033 Eigenvalues --- 0.16059 0.16108 0.16125 0.16463 0.17128 Eigenvalues --- 0.17764 0.18973 0.19749 0.20290 0.22006 Eigenvalues --- 0.22445 0.22752 0.23153 0.24008 0.24093 Eigenvalues --- 0.24275 0.24377 0.24894 0.24968 0.25055 Eigenvalues --- 0.25120 0.25626 0.25782 0.26246 0.26511 Eigenvalues --- 0.28177 0.28345 0.29004 0.29519 0.30738 Eigenvalues --- 0.31897 0.32399 0.33179 0.34406 0.34460 Eigenvalues --- 0.34550 0.34696 0.34764 0.34888 0.35166 Eigenvalues --- 0.35433 0.35458 0.35468 0.35541 0.35628 Eigenvalues --- 0.35665 0.35744 0.35865 0.36088 0.36203 Eigenvalues --- 0.36263 0.40861 0.41358 0.41540 0.41798 Eigenvalues --- 0.42167 0.42724 0.44143 0.44480 0.45291 Eigenvalues --- 0.45705 0.46298 0.46461 0.46983 0.47126 Eigenvalues --- 0.47230 0.48278 0.48727 0.49787 0.51240 Eigenvalues --- 0.51450 0.53226 0.53751 0.55509 0.59921 Eigenvalues --- 0.62363 0.63588 1.25931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.02195148D-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: 0.03514 0.96486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 -0.00000 0.00000 -0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 -0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 -0.00000 0.00000 2.62404 R46 2.04680 0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 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D79 0.00185 -0.00000 -0.00000 0.00000 0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D86 -3.14029 -0.00000 -0.00000 0.00000 -0.00000 -3.14029 D87 3.13995 0.00000 0.00000 -0.00000 0.00000 3.13995 D88 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D89 -3.09255 -0.00000 -0.00000 -0.00000 -0.00000 -3.09256 D90 0.04957 -0.00000 -0.00000 0.00000 -0.00000 0.04956 D91 0.05039 -0.00000 -0.00000 0.00000 -0.00000 0.05039 D92 -3.09068 -0.00000 -0.00000 0.00000 -0.00000 -3.09068 D93 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D96 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 -0.00000 0.00000 -0.00000 3.13819 D101 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13923 D102 0.00597 -0.00000 -0.00000 0.00000 -0.00000 0.00597 D103 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D104 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D105 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D106 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.721022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779740 2.571920 2 9 0 -3.577713 -1.139370 1.743046 3 9 0 -7.049496 -1.127892 -1.420574 4 8 0 -0.882474 0.274258 -1.279844 5 7 0 -2.122201 2.064595 0.712250 6 7 0 1.551519 -1.020709 0.240347 7 7 0 -1.799302 2.770921 -0.407637 8 7 0 -3.447530 3.818518 0.734511 9 7 0 8.667944 0.997595 -1.656682 10 6 0 -1.573667 -0.217524 -0.146144 11 6 0 -0.893198 -1.575572 0.259528 12 6 0 -1.443139 0.809672 1.014595 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817704 -2.546641 -0.933201 15 6 0 0.479843 -1.401609 0.870019 16 6 0 -3.987538 -0.910938 0.464909 17 6 0 -3.547697 -0.259343 -1.777333 18 6 0 2.666005 -0.992335 1.062351 19 6 0 -5.327030 -1.140650 0.184136 20 6 0 -4.884639 -0.475756 -2.111484 21 6 0 -3.105097 2.705773 1.373521 22 6 0 2.426252 -1.373270 2.361511 23 6 0 -5.752016 -0.913006 -1.119120 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625347 3.807704 -0.347599 26 6 0 5.140642 -0.577322 1.264780 27 6 0 4.032754 -0.150730 -0.843126 28 6 0 6.350611 -0.175382 0.717304 29 6 0 5.237988 0.253180 -1.402081 30 6 0 6.408464 0.244204 -0.624152 31 6 0 7.654372 0.659511 -1.193628 32 1 0 -1.532751 -2.017326 1.027985 33 1 0 -0.384685 1.023922 1.175163 34 1 0 -1.874322 0.421573 1.936260 35 1 0 -0.168713 -2.145029 -1.712400 36 1 0 -1.810741 -2.717948 -1.355519 37 1 0 -0.414581 -3.508325 -0.604829 38 1 0 -1.072683 1.231622 -1.347247 39 1 0 -2.850942 0.074008 -2.536568 40 1 0 -6.007273 -1.483047 0.954150 41 1 0 -5.250567 -0.311571 -3.118363 42 1 0 -3.526914 2.336726 2.297540 43 1 0 3.115759 -1.435859 3.190195 44 1 0 -2.626828 4.576628 -1.107688 45 1 0 5.120053 -0.900979 2.299496 46 1 0 3.128120 -0.144059 -1.438727 47 1 0 7.251986 -0.185318 1.320013 48 1 0 5.279280 0.576219 -2.436533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346139 8.760570 3.148371 4.820582 7 N 6.013152 4.804015 6.617501 2.799043 1.362831 8 N 7.242619 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887238 15.862262 9.585182 11.098539 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742034 2.980909 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921293 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282434 10.028671 4.436422 5.691600 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043816 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040265 10.205595 5.188591 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662084 11.190164 5.228137 6.633413 25 C 7.157680 5.454479 6.714497 4.048694 2.101158 26 C 4.723067 8.749534 12.494547 6.593802 7.748155 27 C 4.999944 8.098451 11.140223 4.952859 6.723863 28 C 6.100916 10.027614 13.602965 7.517200 8.763908 29 C 6.319804 9.462961 12.364868 6.121720 7.869181 30 C 6.794745 10.355754 13.551148 7.320424 8.824514 31 C 8.222122 11.748182 14.813846 8.545970 10.059226 32 H 2.777827 2.337517 6.100902 3.316668 4.136328 33 H 3.336385 3.898430 7.469127 2.614737 2.077559 34 H 3.494542 2.318495 6.360157 3.368797 2.063774 35 H 4.399912 4.957090 6.961674 2.559201 5.236027 36 H 4.789103 3.900667 5.475131 3.133800 5.219712 37 H 3.803859 4.596724 7.096055 3.870724 5.975625 38 H 5.272802 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879216 40 H 6.968394 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952691 3.520410 6.183569 4.903521 2.135514 43 H 2.455644 6.854540 11.166308 6.236314 6.769757 44 H 8.089638 6.457825 7.224917 4.645729 3.142791 45 H 4.451920 8.718808 12.727463 7.086832 7.985251 46 H 4.934440 7.488827 10.225073 4.035480 6.088574 47 H 6.797086 10.879870 14.592178 8.552188 9.659549 48 H 7.142883 9.942759 12.487389 6.276649 8.179977 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975156 2.262437 0.000000 9 N 7.636477 10.689623 12.667286 0.000000 10 C 3.249811 3.008337 4.536138 10.423476 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594124 2.448692 3.626180 10.459686 1.555469 13 C 4.698940 3.474846 4.471563 11.875829 1.542525 14 C 3.052687 5.432882 7.086077 10.151973 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371018 4.767814 12.973237 2.584760 17 C 5.536489 3.757054 4.790443 12.280730 2.561117 18 C 1.385126 6.021787 7.786340 6.883040 4.476116 19 C 6.879824 5.300514 5.331864 14.276554 3.879301 20 C 6.874024 4.792004 5.348435 13.640019 3.858987 21 C 6.070817 2.209495 1.328079 12.276176 3.633225 22 C 2.321377 6.534355 8.006441 7.792663 4.860394 23 C 7.429763 5.449906 5.579777 14.555914 4.346145 24 C 2.464456 6.721117 8.614940 5.408936 5.583241 25 C 6.411354 1.326979 1.359067 11.711056 4.165222 26 C 3.758704 7.884829 9.662365 4.843260 6.870379 27 C 2.843819 6.537474 8.613856 4.844121 5.649974 28 C 4.896259 8.738837 10.580884 3.518766 7.971293 29 C 4.232071 7.539986 9.628857 3.519030 6.942449 30 C 5.092866 8.590611 10.571769 2.595952 8.009751 31 C 6.490319 9.718425 11.702533 1.164495 9.328619 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967032 2.749255 4.169528 9.485259 2.168114 34 H 4.085668 3.319475 3.931720 11.152596 2.198919 35 H 2.834875 5.341141 7.232006 9.379003 2.853477 36 H 4.090501 5.570125 7.054976 11.121996 2.787635 37 H 3.281479 6.433138 8.042092 10.193232 3.518983 38 H 3.805244 1.944295 4.082358 9.748350 1.947732 39 H 5.318958 3.593276 5.007717 11.589303 2.725903 40 H 7.606484 6.136589 5.891274 15.110659 4.740153 41 H 7.619198 5.362930 5.929014 14.056151 4.728903 42 H 6.426110 3.239005 2.155242 12.889675 4.038683 43 H 3.364639 7.402649 8.758745 7.761486 5.882704 44 H 7.113787 2.106051 2.154526 11.860976 5.001761 45 H 4.121755 8.287876 9.905873 5.643001 7.159201 46 H 2.464442 5.817193 7.978982 5.660436 4.876779 47 H 5.861646 9.677290 11.439107 3.502133 8.946665 48 H 4.859225 7.683714 9.834899 3.502681 7.269030 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831199 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487156 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853790 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475025 22 C 3.934209 4.642370 6.243934 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601888 7.088241 5.365008 3.598152 25 C 5.687583 3.498768 4.298585 6.632360 6.185607 26 C 6.197923 6.732943 8.383771 6.649152 4.749562 27 C 5.245095 5.861647 7.107506 5.410679 4.137964 28 C 7.392081 7.861378 9.489652 7.728634 5.999407 29 C 6.610349 7.126533 8.378408 6.688068 5.526366 30 C 7.576723 8.040704 9.494706 7.752537 6.331651 31 C 8.953670 9.362879 10.795443 9.062191 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561192 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776309 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488172 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662779 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385587 6.903100 8.649340 6.958124 4.881146 46 H 4.593941 5.274922 6.268555 4.647309 3.731637 47 H 8.330753 8.757197 10.470476 8.704753 6.895201 48 H 7.070957 7.560139 8.627216 7.013236 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349217 6.861373 4.598542 5.043228 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955906 7.851920 1.474285 9.310772 9.222854 25 C 4.978084 4.408599 7.281946 5.662865 5.154000 26 C 9.169229 9.211015 2.517348 10.538372 10.579023 27 C 8.161738 7.638572 2.491415 9.467881 9.013006 28 C 10.367357 10.208172 3.789828 11.729592 11.589785 29 C 9.484259 8.808619 3.773571 10.773972 10.173603 30 C 10.516524 10.035364 4.287111 11.844533 11.413355 31 C 11.863858 11.254837 5.718553 13.177846 12.623712 32 H 2.750841 3.875605 4.322191 3.984620 4.844363 33 H 4.150746 4.513163 3.658514 5.485825 5.770673 34 H 2.899335 4.129723 4.835020 4.175126 5.123616 35 H 4.565861 3.870085 4.130808 5.586937 5.018536 36 H 3.364177 3.039684 5.372624 4.150023 3.879144 37 H 4.544973 4.663375 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757397 4.831625 7.138668 4.449611 5.403051 43 H 7.626241 8.394174 2.219619 8.966840 9.645515 44 H 5.868388 4.968203 7.983514 6.453462 5.624224 45 H 9.290534 9.600111 2.749768 10.661789 10.942186 46 H 7.405709 6.685392 2.681141 8.666974 8.047790 47 H 11.295337 11.235310 4.663571 12.666275 12.615752 48 H 9.823641 8.890907 4.640233 11.059356 10.223383 21 22 23 24 25 21 C 0.000000 22 C 6.943381 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838371 2.544364 9.852564 0.000000 25 C 2.099205 7.726604 5.714578 7.954453 0.000000 26 C 8.875965 3.033853 11.155522 1.407329 9.063046 27 C 8.001378 3.787499 9.818298 1.406721 7.761769 28 C 9.906669 4.420289 12.263366 2.432160 9.877592 29 C 9.128321 4.971502 11.055327 2.432748 8.693596 30 C 10.027854 5.233395 12.225441 2.812985 9.715181 31 C 11.249161 6.641118 13.498504 4.244442 10.784225 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880118 6.150095 4.678782 3.884432 34 H 2.655005 4.679448 5.113997 6.091720 4.152822 35 H 6.455659 4.891442 5.748316 4.940953 6.582762 36 H 6.208040 5.794530 4.341354 6.430627 6.653091 37 H 7.054627 4.629035 5.957213 5.383756 7.647086 38 H 3.702216 5.725635 5.152440 5.656191 3.169583 39 H 4.720124 7.344015 3.376327 7.484932 4.333932 40 H 5.113190 8.550851 2.165306 10.020337 6.412801 41 H 5.821033 9.491563 2.147126 9.899206 5.615811 42 H 1.080712 7.014866 5.213962 8.232231 3.158063 43 H 7.691064 1.079840 9.873247 2.951858 8.542320 44 H 3.144079 8.542262 6.316883 8.513571 1.081195 45 H 9.028798 2.735593 11.396884 2.167922 9.442988 46 H 7.408325 4.055292 8.919094 2.150477 7.064656 47 H 10.753160 5.077762 13.250773 3.414148 10.783639 48 H 9.452475 5.912825 11.209053 3.415005 8.791431 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753369 4.996706 6.856543 6.233032 7.070528 34 H 7.117471 6.553325 8.336170 7.858616 8.671315 35 H 6.285742 4.731300 7.230806 5.922848 7.081806 36 H 7.731104 6.403093 8.795960 7.649468 8.767244 37 H 6.553375 5.577547 7.656656 6.836379 7.786899 38 H 6.978565 5.313240 7.832453 6.386307 7.580594 39 H 8.873550 7.092498 9.763117 8.170065 9.456368 40 H 11.188960 10.286273 12.429134 11.619906 12.634277 41 H 11.280948 9.559426 12.219583 10.643042 11.935785 42 H 9.202434 8.555689 10.313745 9.739193 10.565352 43 H 2.923091 4.331295 4.262424 5.333452 5.311663 44 H 9.619012 8.171165 10.320204 8.979655 10.031959 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388707 3.254059 0.000000 34 H 10.032389 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292658 4.775905 0.000000 36 H 10.050960 2.499848 4.737043 4.549334 1.775347 37 H 9.100854 2.477795 4.869346 4.902252 1.773624 38 H 8.747136 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452712 41 H 13.083770 5.824427 6.625308 6.122560 5.582431 42 H 11.833109 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159642 4.729057 5.470220 5.943577 44 H 11.002467 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938982 7.127578 6.753815 46 H 4.603559 5.596205 4.531710 6.060933 3.866249 47 H 2.682171 8.978482 7.733175 9.167201 8.252441 48 H 2.681942 8.070510 6.732406 8.385658 6.132714 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432439 0.000000 40 H 4.946759 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468370 7.230144 4.530892 5.380096 4.748425 43 H 6.824783 5.582170 6.726580 8.406963 9.393180 44 H 7.344267 8.397224 3.696190 4.729219 7.238663 45 H 8.043408 6.772410 7.496446 9.374160 11.223464 46 H 5.569935 4.956249 4.421268 6.082926 9.538037 47 H 9.782930 8.574594 8.855626 10.817099 13.327637 48 H 7.892308 7.242837 6.477926 8.146332 11.963427 41 42 43 44 45 41 H 0.000000 42 H 6.270284 0.000000 43 H 10.538374 7.691186 0.000000 44 H 5.900958 4.174074 9.359439 0.000000 45 H 11.715389 9.233243 2.257573 10.081034 0.000000 46 H 8.547024 8.025177 4.805811 7.450765 4.302911 47 H 13.267590 11.113099 4.708483 11.232134 2.452895 48 H 10.589180 10.151842 6.355262 8.959668 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277029814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 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 0.000000646 -0.000003329 -0.000002397 2 9 0.000000451 -0.000002857 -0.000000808 3 9 -0.000000051 0.000000832 -0.000000192 4 8 -0.000000281 0.000001557 0.000000631 5 7 -0.000000074 -0.000001257 0.000003034 6 7 0.000000157 -0.000000114 -0.000001462 7 7 -0.000000572 0.000000160 0.000004297 8 7 -0.000000507 -0.000001339 0.000005686 9 7 -0.000000385 0.000003504 -0.000000019 10 6 0.000000043 -0.000000033 0.000000127 11 6 0.000000311 -0.000000494 -0.000001783 12 6 -0.000000014 -0.000001487 0.000001448 13 6 0.000000012 0.000000164 0.000000027 14 6 0.000000215 0.000001094 -0.000003120 15 6 0.000000305 -0.000001113 -0.000001821 16 6 0.000000158 -0.000001251 -0.000000364 17 6 -0.000000302 0.000001819 0.000000312 18 6 0.000000387 -0.000001016 -0.000001668 19 6 0.000000178 -0.000001038 -0.000000542 20 6 -0.000000323 0.000002049 0.000000325 21 6 -0.000000105 -0.000002432 0.000004260 22 6 0.000000597 -0.000002795 -0.000002126 23 6 -0.000000059 0.000000620 -0.000000129 24 6 0.000000136 -0.000000096 -0.000001306 25 6 -0.000000606 0.000000013 0.000005624 26 6 0.000000267 -0.000000980 -0.000001535 27 6 -0.000000128 0.000001726 -0.000000698 28 6 0.000000150 -0.000000056 -0.000001206 29 6 -0.000000281 0.000002660 -0.000000383 30 6 -0.000000101 0.000001778 -0.000000634 31 6 -0.000000437 0.000002647 -0.000000214 32 1 0.000000456 -0.000001608 -0.000002309 33 1 0.000000012 -0.000001654 0.000001547 34 1 0.000000254 -0.000002875 0.000000994 35 1 0.000000022 0.000002232 -0.000002705 36 1 0.000000157 0.000001513 -0.000003191 37 1 0.000000405 0.000000727 -0.000004471 38 1 -0.000000412 0.000001606 0.000001936 39 1 -0.000000434 0.000002930 0.000000695 40 1 0.000000374 -0.000002171 -0.000000847 41 1 -0.000000477 0.000003348 0.000000590 42 1 -0.000000012 -0.000003603 0.000003877 43 1 0.000000743 -0.000003799 -0.000002288 44 1 -0.000000880 0.000001077 0.000006642 45 1 0.000000513 -0.000002342 -0.000001928 46 1 -0.000000228 0.000002379 -0.000000587 47 1 0.000000233 -0.000000720 -0.000001336 48 1 -0.000000509 0.000004024 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001815 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 0.000000048 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -7.73D-12 DEPred=-2.72D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00223 0.00243 0.00329 0.00533 Eigenvalues --- 0.00702 0.00966 0.01402 0.01448 0.01496 Eigenvalues --- 0.01749 0.01790 0.01969 0.02006 0.02025 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02136 Eigenvalues --- 0.02145 0.02154 0.02162 0.02171 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02283 0.02406 Eigenvalues --- 0.02446 0.02674 0.02951 0.03767 0.04520 Eigenvalues --- 0.04812 0.04892 0.05336 0.05498 0.05561 Eigenvalues --- 0.05625 0.05810 0.05944 0.06563 0.07230 Eigenvalues --- 0.07993 0.08268 0.08399 0.09414 0.12401 Eigenvalues --- 0.13854 0.14640 0.15479 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16033 Eigenvalues --- 0.16058 0.16103 0.16125 0.16444 0.17150 Eigenvalues --- 0.17747 0.18852 0.19319 0.20289 0.21977 Eigenvalues --- 0.22441 0.22753 0.22919 0.23924 0.23990 Eigenvalues --- 0.24264 0.24370 0.24884 0.24971 0.25024 Eigenvalues --- 0.25098 0.25627 0.25794 0.26203 0.26466 Eigenvalues --- 0.28038 0.28376 0.28930 0.29535 0.30610 Eigenvalues --- 0.31218 0.32145 0.33894 0.34364 0.34445 Eigenvalues --- 0.34554 0.34721 0.34735 0.34884 0.35145 Eigenvalues --- 0.35363 0.35434 0.35466 0.35541 0.35626 Eigenvalues --- 0.35673 0.35687 0.35883 0.36045 0.36222 Eigenvalues --- 0.36566 0.40728 0.41244 0.41465 0.41652 Eigenvalues --- 0.42184 0.42694 0.44031 0.44464 0.45318 Eigenvalues --- 0.45666 0.46288 0.46343 0.47031 0.47124 Eigenvalues --- 0.47251 0.48314 0.48574 0.49702 0.50639 Eigenvalues --- 0.51317 0.52922 0.53733 0.55513 0.59803 Eigenvalues --- 0.62314 0.63993 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.89377381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58039 0.41961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 -0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 -0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 -0.00000 -0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 -0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A5 2.27510 0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 -0.00000 1.96259 A7 1.79288 0.00000 -0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 -0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 0.00000 1.85174 A18 1.91837 -0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 -0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 0.00000 -0.00000 0.00000 0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92870 0.00000 -0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A45 1.99849 -0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 0.00000 -0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 0.00000 -0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 0.00000 0.00000 0.00000 2.12531 A51 2.06725 0.00000 -0.00000 -0.00000 -0.00000 2.06725 A52 2.12072 -0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.549427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779745 2.571918 2 9 0 -3.577712 -1.139368 1.743048 3 9 0 -7.049497 -1.127890 -1.420570 4 8 0 -0.882475 0.274255 -1.279847 5 7 0 -2.122199 2.064594 0.712248 6 7 0 1.551518 -1.020709 0.240347 7 7 0 -1.799300 2.770919 -0.407641 8 7 0 -3.447526 3.818519 0.734509 9 7 0 8.667942 0.997602 -1.656678 10 6 0 -1.573667 -0.217525 -0.146145 11 6 0 -0.893198 -1.575573 0.259528 12 6 0 -1.443137 0.809672 1.014593 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817705 -2.546643 -0.933201 15 6 0 0.479842 -1.401611 0.870018 16 6 0 -3.987538 -0.910937 0.464911 17 6 0 -3.547698 -0.259345 -1.777333 18 6 0 2.666004 -0.992337 1.062351 19 6 0 -5.327030 -1.140648 0.184139 20 6 0 -4.884641 -0.475756 -2.111482 21 6 0 -3.105093 2.705774 1.373519 22 6 0 2.426251 -1.373274 2.361510 23 6 0 -5.752018 -0.913004 -1.119117 24 6 0 3.961063 -0.571656 0.497227 25 6 0 -2.625344 3.807703 -0.347602 26 6 0 5.140641 -0.577325 1.264780 27 6 0 4.032753 -0.150726 -0.843124 28 6 0 6.350611 -0.175383 0.717305 29 6 0 5.237987 0.253186 -1.402079 30 6 0 6.408462 0.244208 -0.624150 31 6 0 7.654370 0.659516 -1.193625 32 1 0 -1.532752 -2.017326 1.027984 33 1 0 -0.384683 1.023921 1.175159 34 1 0 -1.874319 0.421573 1.936259 35 1 0 -0.168714 -2.145032 -1.712400 36 1 0 -1.810742 -2.717949 -1.355519 37 1 0 -0.414583 -3.508327 -0.604829 38 1 0 -1.072682 1.231620 -1.347250 39 1 0 -2.850943 0.074005 -2.536568 40 1 0 -6.007273 -1.483043 0.954154 41 1 0 -5.250569 -0.311573 -3.118361 42 1 0 -3.526909 2.336728 2.297539 43 1 0 3.115758 -1.435865 3.190194 44 1 0 -2.626826 4.576627 -1.107692 45 1 0 5.120053 -0.900985 2.299495 46 1 0 3.128118 -0.144053 -1.438725 47 1 0 7.251986 -0.185321 1.320014 48 1 0 5.279278 0.576228 -2.436530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798822 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154495 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346138 8.760571 3.148371 4.820579 7 N 6.013154 4.804014 6.617500 2.799043 1.362831 8 N 7.242621 5.061101 6.487335 4.816526 2.198463 9 N 9.384204 12.887235 15.862262 9.585181 11.098533 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868619 12 C 3.742036 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270071 1.361533 3.602457 3.753702 3.520575 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282433 10.028671 4.436423 5.691598 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043818 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188593 5.935268 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190165 5.228137 6.633410 25 C 7.157683 5.454478 6.714497 4.048695 2.101158 26 C 4.723068 8.749533 12.494547 6.593803 7.748153 27 C 4.999944 8.098449 11.140223 4.952858 6.723857 28 C 6.100916 10.027612 13.602965 7.517201 8.763904 29 C 6.319804 9.462958 12.364869 6.121718 7.869175 30 C 6.794745 10.355752 13.551148 7.320424 8.824508 31 C 8.222122 11.748179 14.813847 8.545969 10.059220 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336389 3.898429 7.469126 2.614737 2.077559 34 H 3.494543 2.318494 6.360157 3.368797 2.063774 35 H 4.399911 4.957091 6.961676 2.559201 5.236027 36 H 4.789102 3.900669 5.475133 3.133799 5.219712 37 H 3.803857 4.596725 7.096055 3.870724 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879217 40 H 6.968393 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952693 3.520410 6.183570 4.903521 2.135514 43 H 2.455644 6.854538 11.166307 6.236316 6.769758 44 H 8.089641 6.457824 7.224917 4.645729 3.142791 45 H 4.451920 8.718806 12.727463 7.086834 7.985251 46 H 4.934440 7.488824 10.225073 4.035478 6.088566 47 H 6.797086 10.879868 14.592178 8.552189 9.659546 48 H 7.142883 9.942757 12.487389 6.276647 8.179969 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689617 12.667277 0.000000 10 C 3.249810 3.008337 4.536138 10.423474 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459681 1.555469 13 C 4.698940 3.474846 4.471564 11.875828 1.542525 14 C 3.052689 5.432882 7.086078 10.151975 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544693 4.371018 4.767814 12.973236 2.584760 17 C 5.536489 3.757054 4.790444 12.280730 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879824 5.300513 5.331864 14.276553 3.879301 20 C 6.874025 4.792004 5.348436 13.640020 3.858987 21 C 6.070814 2.209495 1.328079 12.276168 3.633225 22 C 2.321378 6.534357 8.006441 7.792663 4.860395 23 C 7.429763 5.449905 5.579778 14.555914 4.346145 24 C 2.464456 6.721114 8.614936 5.408936 5.583241 25 C 6.411351 1.326979 1.359067 11.711049 4.165222 26 C 3.758704 7.884828 9.662362 4.843260 6.870379 27 C 2.843819 6.537469 8.613849 4.844121 5.649972 28 C 4.896259 8.738835 10.580880 3.518766 7.971292 29 C 4.232071 7.539980 9.628849 3.519030 6.942447 30 C 5.092866 8.590606 10.571762 2.595952 8.009749 31 C 6.490319 9.718420 11.702525 1.164495 9.328617 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967029 2.749255 4.169527 9.485252 2.168114 34 H 4.085665 3.319475 3.931720 11.152591 2.198919 35 H 2.834876 5.341141 7.232006 9.379005 2.853477 36 H 4.090502 5.570124 7.054977 11.121998 2.787635 37 H 3.281481 6.433138 8.042092 10.193236 3.518983 38 H 3.805243 1.944295 4.082358 9.748347 1.947732 39 H 5.318959 3.593276 5.007718 11.589304 2.725903 40 H 7.606483 6.136588 5.891274 15.110658 4.740153 41 H 7.619198 5.362930 5.929016 14.056152 4.728903 42 H 6.426107 3.239005 2.155242 12.889666 4.038683 43 H 3.364639 7.402651 8.758746 7.761486 5.882705 44 H 7.113785 2.106051 2.154526 11.860969 5.001761 45 H 4.121755 8.287877 9.905872 5.643000 7.159201 46 H 2.464442 5.817186 7.978973 5.660436 4.876776 47 H 5.861646 9.677289 11.439104 3.502133 8.946665 48 H 4.859225 7.683705 9.834889 3.502681 7.269027 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642371 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601885 7.088241 5.365009 3.598152 25 C 5.687583 3.498768 4.298586 6.632360 6.185607 26 C 6.197923 6.732941 8.383771 6.649153 4.749562 27 C 5.245095 5.861642 7.107505 5.410682 4.137964 28 C 7.392081 7.861375 9.489652 7.728635 5.999407 29 C 6.610350 7.126527 8.378407 6.688071 5.526366 30 C 7.576723 8.040699 9.494705 7.752539 6.331651 31 C 8.953670 9.362874 10.795442 9.062193 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488171 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137707 2.884434 3.975277 6.451727 5.662778 43 H 4.967902 5.528038 7.248564 5.805889 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021542 45 H 6.385587 6.903100 8.649341 6.958124 4.881146 46 H 4.593941 5.274915 6.268554 4.647312 3.731637 47 H 8.330753 8.757194 10.470476 8.704754 6.895200 48 H 7.070957 7.560132 8.627214 7.013239 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832085 4.349218 6.861371 4.598542 5.043229 22 C 6.704293 7.352478 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851921 1.474285 9.310771 9.222854 25 C 4.978083 4.408599 7.281945 5.662864 5.154001 26 C 9.169228 9.211015 2.517348 10.538371 10.579024 27 C 8.161737 7.638572 2.491415 9.467881 9.013007 28 C 10.367356 10.208172 3.789828 11.729591 11.589786 29 C 9.484258 8.808619 3.773571 10.773971 10.173603 30 C 10.516522 10.035364 4.287111 11.844533 11.413356 31 C 11.863857 11.254837 5.718553 13.177845 12.623712 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513164 3.658512 5.485825 5.770673 34 H 2.899335 4.129723 4.835017 4.175125 5.123616 35 H 4.565862 3.870086 4.130808 5.586939 5.018537 36 H 3.364179 3.039684 5.372624 4.150026 3.879145 37 H 4.544974 4.663374 4.312739 5.510038 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831626 7.138665 4.449611 5.403053 43 H 7.626240 8.394175 2.219619 8.966839 9.645515 44 H 5.868387 4.968204 7.983513 6.453461 5.624224 45 H 9.290534 9.600111 2.749768 10.661788 10.942186 46 H 7.405708 6.685392 2.681141 8.666973 8.047791 47 H 11.295336 11.235311 4.663571 12.666275 12.615753 48 H 9.823640 8.890907 4.640233 11.059355 10.223383 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838367 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714578 7.954450 0.000000 26 C 8.875961 3.033853 11.155522 1.407329 9.063044 27 C 8.001371 3.787499 9.818298 1.406721 7.761763 28 C 9.906665 4.420289 12.263366 2.432160 9.877589 29 C 9.128314 4.971502 11.055327 2.432748 8.693589 30 C 10.027847 5.233395 12.225441 2.812985 9.715176 31 C 11.249153 6.641118 13.498504 4.244442 10.784218 32 H 4.989923 4.226914 4.861252 5.705582 6.084157 33 H 3.204467 3.880119 6.150095 4.678778 3.884432 34 H 2.655005 4.679447 5.113997 6.091716 4.152822 35 H 6.455660 4.891441 5.748318 4.940954 6.582762 36 H 6.208041 5.794529 4.341355 6.430628 6.653090 37 H 7.054627 4.629035 5.957214 5.383758 7.647086 38 H 3.702217 5.725636 5.152440 5.656190 3.169584 39 H 4.720126 7.344016 3.376327 7.484933 4.333933 40 H 5.113189 8.550850 2.165306 10.020336 6.412800 41 H 5.821034 9.491563 2.147126 9.899206 5.615812 42 H 1.080712 7.014865 5.213963 8.232226 3.158063 43 H 7.691064 1.079840 9.873246 2.951858 8.542322 44 H 3.144079 8.542264 6.316883 8.513569 1.081195 45 H 9.028797 2.735593 11.396884 2.167922 9.442989 46 H 7.408316 4.055292 8.919094 2.150477 7.064648 47 H 10.753156 5.077762 13.250773 3.414148 10.783637 48 H 9.452466 5.912825 11.209053 3.415005 8.791422 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753366 4.996699 6.856540 6.233025 7.070523 34 H 7.117468 6.553320 8.336167 7.858610 8.671310 35 H 6.285743 4.731302 7.230807 5.922850 7.081808 36 H 7.731104 6.403095 8.795960 7.649470 8.767246 37 H 6.553376 5.577551 7.656658 6.836383 7.786902 38 H 6.978565 5.313237 7.832453 6.386304 7.580592 39 H 8.873551 7.092498 9.763118 8.170065 9.456369 40 H 11.188959 10.286272 12.429133 11.619905 12.634276 41 H 11.280949 9.559427 12.219585 10.643044 11.935786 42 H 9.202431 8.555682 10.313740 9.739185 10.565345 43 H 2.923091 4.331295 4.262425 5.333452 5.311663 44 H 9.619011 8.171159 10.320202 8.979648 10.031954 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388701 3.254060 0.000000 34 H 10.032383 2.624855 1.777951 0.000000 35 H 8.326780 3.063759 4.292657 4.775905 0.000000 36 H 10.050962 2.499848 4.737042 4.549335 1.775347 37 H 9.100858 2.477794 4.869346 4.902252 1.773624 38 H 8.747134 4.050809 2.622791 3.475662 3.514580 39 H 10.606976 4.337894 4.556501 4.591381 3.577392 40 H 13.994428 4.506911 6.160132 4.655470 6.452714 41 H 13.083772 5.824426 6.625308 6.122561 5.582432 42 H 11.833101 4.954415 3.585636 2.555268 6.887907 43 H 6.648871 5.159641 4.729059 5.470220 5.943577 44 H 11.002460 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938982 7.127576 6.753814 46 H 4.603559 5.596206 4.531702 6.060926 3.866253 47 H 2.682171 8.978482 7.733172 9.167198 8.252441 48 H 2.681942 8.070510 6.732397 8.385651 6.132718 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743476 2.432440 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553094 6.318532 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530893 5.380097 4.748425 43 H 6.824782 5.582169 6.726582 8.406964 9.393178 44 H 7.344266 8.397224 3.696190 4.729220 7.238662 45 H 8.043408 6.772410 7.496447 9.374161 11.223463 46 H 5.569938 4.956254 4.421263 6.082926 9.538036 47 H 9.782930 8.574595 8.855626 10.817100 13.327636 48 H 7.892311 7.242843 6.477921 8.146332 11.963426 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691185 0.000000 44 H 5.900959 4.174074 9.359442 0.000000 45 H 11.715390 9.233241 2.257573 10.081036 0.000000 46 H 8.547025 8.025169 4.805811 7.450757 4.302911 47 H 13.267592 11.113094 4.708483 11.232133 2.452895 48 H 10.589181 10.151833 6.355261 8.959658 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277836234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2328 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2862 1692. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 2 cycles NFock= 2 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 0.000000622 -0.000003305 -0.000002440 2 9 0.000000444 -0.000002875 -0.000000800 3 9 -0.000000027 0.000000825 -0.000000200 4 8 -0.000000275 0.000001595 0.000000655 5 7 -0.000000036 -0.000001190 0.000002932 6 7 0.000000128 -0.000000178 -0.000001471 7 7 -0.000000594 0.000000163 0.000004460 8 7 -0.000000636 -0.000001282 0.000005735 9 7 -0.000000323 0.000003472 -0.000000059 10 6 0.000000033 -0.000000021 0.000000137 11 6 0.000000357 -0.000000522 -0.000001782 12 6 -0.000000039 -0.000001452 0.000001458 13 6 0.000000038 0.000000167 0.000000020 14 6 0.000000217 0.000001109 -0.000003115 15 6 0.000000270 -0.000001100 -0.000001787 16 6 0.000000140 -0.000001256 -0.000000366 17 6 -0.000000310 0.000001845 0.000000315 18 6 0.000000416 -0.000001001 -0.000001694 19 6 0.000000180 -0.000001064 -0.000000558 20 6 -0.000000336 0.000002057 0.000000338 21 6 -0.000000054 -0.000002553 0.000004237 22 6 0.000000599 -0.000002768 -0.000002098 23 6 -0.000000067 0.000000614 -0.000000131 24 6 0.000000146 -0.000000085 -0.000001306 25 6 -0.000000493 -0.000000049 0.000005531 26 6 0.000000270 -0.000000905 -0.000001516 27 6 -0.000000102 0.000001681 -0.000000724 28 6 0.000000148 0.000000024 -0.000001281 29 6 -0.000000188 0.000002590 -0.000000356 30 6 -0.000000035 0.000001792 -0.000000673 31 6 -0.000000645 0.000002610 -0.000000109 32 1 0.000000458 -0.000001610 -0.000002314 33 1 -0.000000003 -0.000001663 0.000001544 34 1 0.000000261 -0.000002874 0.000000986 35 1 0.000000016 0.000002231 -0.000002703 36 1 0.000000157 0.000001510 -0.000003193 37 1 0.000000408 0.000000725 -0.000004477 38 1 -0.000000415 0.000001586 0.000001931 39 1 -0.000000435 0.000002947 0.000000698 40 1 0.000000376 -0.000002183 -0.000000852 41 1 -0.000000473 0.000003355 0.000000592 42 1 -0.000000028 -0.000003601 0.000003883 43 1 0.000000756 -0.000003794 -0.000002275 44 1 -0.000000895 0.000001110 0.000006640 45 1 0.000000497 -0.000002306 -0.000001907 46 1 -0.000000231 0.000002348 -0.000000598 47 1 0.000000212 -0.000000694 -0.000001324 48 1 -0.000000514 0.000003978 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000057 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 5.28D-11 DEPred=-2.55D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 7.51D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00230 0.00275 0.00328 0.00557 Eigenvalues --- 0.00704 0.00964 0.01405 0.01446 0.01475 Eigenvalues --- 0.01744 0.01757 0.01968 0.02006 0.02027 Eigenvalues --- 0.02081 0.02088 0.02104 0.02125 0.02133 Eigenvalues --- 0.02144 0.02157 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02283 0.02407 Eigenvalues --- 0.02446 0.02668 0.02936 0.03758 0.04757 Eigenvalues --- 0.04852 0.04938 0.05351 0.05506 0.05622 Eigenvalues --- 0.05663 0.05841 0.05911 0.06572 0.07186 Eigenvalues --- 0.07827 0.08289 0.08395 0.09420 0.12612 Eigenvalues --- 0.13979 0.14928 0.15684 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16030 Eigenvalues --- 0.16057 0.16106 0.16114 0.16426 0.17190 Eigenvalues --- 0.17748 0.18944 0.19577 0.20317 0.22005 Eigenvalues --- 0.22433 0.22789 0.23118 0.24020 0.24050 Eigenvalues --- 0.24178 0.24377 0.24892 0.24986 0.25080 Eigenvalues --- 0.25134 0.25620 0.25797 0.26222 0.26479 Eigenvalues --- 0.27888 0.28387 0.28958 0.29516 0.30666 Eigenvalues --- 0.31379 0.31893 0.32627 0.34401 0.34444 Eigenvalues --- 0.34550 0.34660 0.34738 0.34863 0.35146 Eigenvalues --- 0.35316 0.35434 0.35465 0.35540 0.35619 Eigenvalues --- 0.35650 0.35678 0.35815 0.36001 0.36176 Eigenvalues --- 0.36241 0.40784 0.41260 0.41583 0.41845 Eigenvalues --- 0.42186 0.42719 0.44067 0.44296 0.45142 Eigenvalues --- 0.45694 0.46289 0.46406 0.46930 0.47129 Eigenvalues --- 0.47204 0.48283 0.48531 0.49732 0.50781 Eigenvalues --- 0.51367 0.52990 0.53755 0.55549 0.59681 Eigenvalues --- 0.61720 0.63640 1.25758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.57759759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58243 0.41757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.430841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764237 -1.779710 2.571931 2 9 0 -3.577721 -1.139384 1.743039 3 9 0 -7.049484 -1.127907 -1.420603 4 8 0 -0.882470 0.274273 -1.279827 5 7 0 -2.122218 2.064597 0.712264 6 7 0 1.551522 -1.020703 0.240351 7 7 0 -1.799310 2.770930 -0.407617 8 7 0 -3.447560 3.818510 0.734515 9 7 0 8.667953 0.997554 -1.656706 10 6 0 -1.573668 -0.217516 -0.146134 11 6 0 -0.893194 -1.575562 0.259538 12 6 0 -1.443153 0.809676 1.014610 13 6 0 -3.058498 -0.466903 -0.481499 14 6 0 -0.817699 -2.546631 -0.933192 15 6 0 0.479846 -1.401596 0.870026 16 6 0 -3.987539 -0.910947 0.464901 17 6 0 -3.547688 -0.259336 -1.777335 18 6 0 2.666009 -0.992324 1.062354 19 6 0 -5.327028 -1.140665 0.184118 20 6 0 -4.884627 -0.475754 -2.111495 21 6 0 -3.105126 2.705766 1.373524 22 6 0 2.426256 -1.373245 2.361517 23 6 0 -5.752008 -0.913015 -1.119139 24 6 0 3.961069 -0.571654 0.497224 25 6 0 -2.625363 3.807706 -0.347585 26 6 0 5.140649 -0.577326 1.264773 27 6 0 4.032758 -0.150735 -0.843131 28 6 0 6.350619 -0.175396 0.717292 29 6 0 5.237993 0.253164 -1.402092 30 6 0 6.408471 0.244185 -0.624166 31 6 0 7.654380 0.659479 -1.193647 32 1 0 -1.532746 -2.017318 1.027994 33 1 0 -0.384701 1.023930 1.175186 34 1 0 -1.874341 0.421573 1.936271 35 1 0 -0.168712 -2.145015 -1.712393 36 1 0 -1.810736 -2.717943 -1.355508 37 1 0 -0.414571 -3.508313 -0.604822 38 1 0 -1.072681 1.231637 -1.347228 39 1 0 -2.850931 0.074024 -2.536564 40 1 0 -6.007273 -1.483071 0.954125 41 1 0 -5.250549 -0.311565 -3.118375 42 1 0 -3.526952 2.336712 2.297538 43 1 0 3.115763 -1.435827 3.190202 44 1 0 -2.626841 4.576634 -1.107671 45 1 0 5.120061 -0.900979 2.299490 46 1 0 3.128122 -0.144061 -1.438730 47 1 0 7.251996 -0.185336 1.319999 48 1 0 5.279284 0.576198 -2.436545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466506 0.000000 3 F 8.798830 4.697010 0.000000 4 O 4.665462 4.289583 6.325977 0.000000 5 N 5.154482 3.666944 6.246531 2.951383 0.000000 6 N 2.575301 5.346147 8.760568 3.148368 4.820596 7 N 6.013135 4.804021 6.617506 2.799043 1.362831 8 N 7.242610 5.061105 6.487329 4.816521 2.198463 9 N 9.384204 12.887253 15.862255 9.585184 11.098575 10 C 3.910771 2.904314 5.695405 1.415936 2.499159 11 C 2.852354 3.098017 6.397122 2.406585 3.868620 12 C 3.742024 2.980910 6.412132 2.421872 1.458550 13 C 5.065590 2.381258 4.152928 2.433468 2.951302 14 C 3.921298 4.093931 6.409796 2.842859 5.066825 15 C 1.766445 4.158696 7.874813 3.047345 4.337063 16 C 5.270077 1.361533 3.602457 3.753702 3.520579 17 C 6.310337 3.628832 3.625500 2.763266 3.691982 18 C 2.552555 6.282445 10.028671 4.436416 5.691611 19 C 6.573701 2.343142 2.354176 4.888689 4.563272 20 C 7.452815 4.123814 2.364158 4.155896 4.696584 21 C 6.043810 3.891666 6.169453 4.229968 1.347023 22 C 1.723889 6.040276 10.205599 5.188581 5.935268 23 C 7.539006 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662096 11.190163 5.228133 6.633433 25 C 7.157666 5.454484 6.714499 4.048691 2.101158 26 C 4.723067 8.749549 12.494547 6.593798 7.748177 27 C 4.999943 8.098462 11.140216 4.952858 6.723888 28 C 6.100916 10.027630 13.602964 7.517198 8.763935 29 C 6.319804 9.462972 12.364861 6.121721 7.869212 30 C 6.794745 10.355768 13.551143 7.320425 8.824545 31 C 8.222122 11.748196 14.813840 8.545971 10.059260 32 H 2.777829 2.337515 6.100907 3.316669 4.136326 33 H 3.336368 3.898430 7.469126 2.614737 2.077559 34 H 3.494539 2.318497 6.360157 3.368797 2.063774 35 H 4.399918 4.957080 6.961657 2.559203 5.236027 36 H 4.789107 3.900650 5.475119 3.133809 5.219711 37 H 3.803869 4.596716 7.096048 3.870726 5.975626 38 H 5.272788 4.631060 6.426118 0.978401 2.457002 39 H 6.527058 4.507281 4.507533 2.343997 3.879212 40 H 6.968403 2.577446 2.617571 5.860239 5.266697 41 H 8.409084 5.207397 2.604805 4.775309 5.486930 42 H 5.952691 3.520410 6.183557 4.903517 2.135514 43 H 2.455644 6.854552 11.166314 6.236302 6.769755 44 H 8.089622 6.457831 7.224921 4.645726 3.142791 45 H 4.451920 8.718823 12.727466 7.086827 7.985270 46 H 4.934440 7.488835 10.225064 4.035480 6.088597 47 H 6.797086 10.879887 14.592178 8.552186 9.659577 48 H 7.142883 9.942770 12.487378 6.276652 8.180009 6 7 8 9 10 6 N 0.000000 7 N 5.101413 0.000000 8 N 6.975171 2.262436 0.000000 9 N 7.636476 10.689653 12.667335 0.000000 10 C 3.249815 3.008338 4.536135 10.423485 0.000000 11 C 2.506965 4.489781 5.987187 10.085061 1.572229 12 C 3.594140 2.448691 3.626180 10.459717 1.555469 13 C 4.698941 3.474849 4.471558 11.875832 1.542525 14 C 3.052682 5.432885 7.086073 10.151961 2.572105 15 C 1.300023 4.923097 6.533941 8.898618 2.579059 16 C 5.544697 4.371024 4.767812 12.973244 2.584759 17 C 5.536486 3.757055 4.790432 12.280725 2.561117 18 C 1.385126 6.021790 7.786355 6.883040 4.476118 19 C 6.879826 5.300520 5.331862 14.276558 3.879301 20 C 6.874021 4.792007 5.348424 13.640010 3.858987 21 C 6.070834 2.209494 1.328079 12.276224 3.633222 22 C 2.321377 6.534347 8.006445 7.792663 4.860392 23 C 7.429761 5.449911 5.579771 14.555910 4.346145 24 C 2.464456 6.721128 8.614966 5.408936 5.583246 25 C 6.411363 1.326979 1.359068 11.711095 4.165221 26 C 3.758704 7.884842 9.662395 4.843260 6.870384 27 C 2.843819 6.537493 8.613886 4.844120 5.649981 28 C 4.896259 8.738856 10.580922 3.518766 7.971299 29 C 4.232071 7.540010 9.628895 3.519029 6.942457 30 C 5.092866 8.590634 10.571810 2.595952 8.009758 31 C 6.490319 9.718453 11.702579 1.164495 9.328627 32 H 3.335616 5.005932 6.148946 10.970476 2.149311 33 H 2.967052 2.749253 4.169530 9.485296 2.168114 34 H 4.085687 3.319475 3.931720 11.152632 2.198919 35 H 2.834870 5.341143 7.232001 9.378992 2.853476 36 H 4.090497 5.570130 7.054970 11.121985 2.787637 37 H 3.281469 6.433139 8.042089 10.193210 3.518984 38 H 3.805245 1.944294 4.082354 9.748360 1.947733 39 H 5.318954 3.593274 5.007704 11.589294 2.725904 40 H 7.606487 6.136596 5.891275 15.110665 4.740153 41 H 7.619192 5.362931 5.929001 14.056136 4.728902 42 H 6.426131 3.239005 2.155243 12.889728 4.038679 43 H 3.364639 7.402637 8.758748 7.761486 5.882702 44 H 7.113794 2.106051 2.154526 11.861012 5.001760 45 H 4.121754 8.287885 9.905900 5.643001 7.159205 46 H 2.464443 5.817212 7.979007 5.660435 4.876785 47 H 5.861645 9.677309 11.439147 3.502133 8.946672 48 H 4.859225 7.683742 9.834938 3.502680 7.269039 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539895 3.930639 3.090384 0.000000 15 C 1.512680 2.934033 3.901301 2.499265 0.000000 16 C 3.171570 3.120357 1.398558 3.831189 4.512471 17 C 3.595503 3.656065 1.400565 3.660210 4.953212 18 C 3.694944 4.487170 5.952271 4.305147 2.232443 19 C 4.455750 4.424707 2.458298 4.853779 5.853062 20 C 4.771049 4.823754 2.447797 4.713473 6.206788 21 C 4.946047 2.546788 3.675475 6.175834 5.475030 22 C 3.934209 4.642373 6.243935 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201026 6.559839 24 C 4.962680 5.601908 7.088243 5.365002 3.598152 25 C 5.687582 3.498768 4.298585 6.632359 6.185607 26 C 6.197922 6.732964 8.383774 6.649145 4.749561 27 C 5.245095 5.861671 7.107507 5.410671 4.137964 28 C 7.392080 7.861402 9.489656 7.728625 5.999406 29 C 6.610349 7.126560 8.378410 6.688059 5.526366 30 C 7.576722 8.040731 9.494709 7.752527 6.331651 31 C 8.953669 9.362909 10.795446 9.062180 7.744722 32 H 1.093024 2.828446 2.647692 2.153536 2.110591 33 H 2.802559 1.091792 3.480859 4.169130 2.593017 34 H 2.786150 1.089039 2.835001 4.261519 3.162754 35 H 2.176617 4.217931 3.561183 1.090703 2.764451 36 H 2.180662 4.265755 2.718083 1.092621 3.454350 37 H 2.170651 4.724995 4.031840 1.093240 2.722759 38 H 3.239488 2.427670 2.752816 3.809429 3.776304 39 H 3.791049 3.890226 2.135176 3.684109 4.987623 40 H 5.161861 5.107988 3.433495 5.623594 6.488175 41 H 5.656370 5.730184 3.432540 5.424085 7.066324 42 H 5.137705 2.884434 3.975268 6.451721 5.662787 43 H 4.967902 5.528037 7.248565 5.805892 3.511758 44 H 6.536383 4.482763 5.100558 7.351485 7.021539 45 H 6.385586 6.903118 8.649344 6.958117 4.881146 46 H 4.593941 5.274945 6.268555 4.647302 3.731637 47 H 8.330752 8.757221 10.470481 8.704744 6.895200 48 H 7.070956 7.560168 8.627217 7.013225 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680814 6.871036 0.000000 19 C 1.387746 2.791073 8.042508 0.000000 20 C 2.762603 1.394957 8.206842 2.430569 0.000000 21 C 3.832083 4.349207 6.861391 4.598539 5.043218 22 C 6.704300 7.352475 1.374921 8.056585 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955912 7.851916 1.474284 9.310776 9.222849 25 C 4.978087 4.408594 7.281953 5.662869 5.153997 26 C 9.169237 9.211012 2.517348 10.538379 10.579020 27 C 8.161742 7.638566 2.491415 9.467882 9.012998 28 C 10.367365 10.208168 3.789828 11.729598 11.589780 29 C 9.484264 8.808613 3.773571 10.773973 10.173594 30 C 10.516531 10.035359 4.287111 11.844537 11.413348 31 C 11.863865 11.254832 5.718552 13.177849 12.623704 32 H 2.750844 3.875612 4.322191 3.984623 4.844370 33 H 4.150746 4.513163 3.658529 5.485826 5.770672 34 H 2.899335 4.129721 4.835040 4.175126 5.123615 35 H 4.565849 3.870076 4.130806 5.586922 5.018523 36 H 3.364163 3.039686 5.372621 4.150007 3.879141 37 H 4.544967 4.663375 4.312731 5.510029 5.607841 38 H 4.046094 2.921241 4.972916 5.106104 4.246200 39 H 3.357207 1.083064 6.672775 3.874098 2.149153 40 H 2.155456 3.874011 8.687828 1.082999 3.416585 41 H 3.846339 2.168145 8.978520 3.405836 1.083819 42 H 3.757391 4.831613 7.138692 4.449603 5.403037 43 H 7.626248 8.394172 2.219619 8.966849 9.645515 44 H 5.868392 4.968200 7.983518 6.453467 5.624223 45 H 9.290543 9.600108 2.749768 10.661797 10.942184 46 H 7.405711 6.685385 2.681141 8.666973 8.047781 47 H 11.295347 11.235307 4.663570 12.666283 12.615748 48 H 9.823645 8.890900 4.640233 11.059355 10.223372 21 22 23 24 25 21 C 0.000000 22 C 6.943388 0.000000 23 C 5.129807 8.900043 0.000000 24 C 7.838399 2.544364 9.852563 0.000000 25 C 2.099206 7.726600 5.714579 7.954470 0.000000 26 C 8.875997 3.033853 11.155523 1.407329 9.063065 27 C 8.001409 3.787499 9.818294 1.406721 7.761791 28 C 9.906708 4.420288 12.263366 2.432160 9.877618 29 C 9.128359 4.971502 11.055322 2.432748 8.693626 30 C 10.027895 5.233395 12.225438 2.812985 9.715212 31 C 11.249206 6.641118 13.498500 4.244441 10.784260 32 H 4.989919 4.226915 4.861258 5.705582 6.084155 33 H 3.204470 3.880116 6.150094 4.678807 3.884432 34 H 2.655005 4.679459 5.113996 6.091745 4.152822 35 H 6.455656 4.891445 5.748301 4.940947 6.582760 36 H 6.208033 5.794531 4.341342 6.430622 6.653091 37 H 7.054624 4.629037 5.957208 5.383743 7.647085 38 H 3.702213 5.725624 5.152441 5.656192 3.169580 39 H 4.720113 7.344010 3.376327 7.484925 4.333923 40 H 5.113189 8.550861 2.165306 10.020343 6.412807 41 H 5.821021 9.491560 2.147126 9.899197 5.615806 42 H 1.080712 7.014881 5.213950 8.232265 3.158063 43 H 7.691071 1.079840 9.873252 2.951858 8.542313 44 H 3.144080 8.542254 6.316886 8.513584 1.081195 45 H 9.028828 2.735593 11.396887 2.167921 9.443004 46 H 7.408351 4.055291 8.919088 2.150478 7.064677 47 H 10.753200 5.077761 13.250774 3.414148 10.783666 48 H 9.452514 5.912825 11.209046 3.415005 8.791464 26 27 28 29 30 26 C 0.000000 27 C 2.419227 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831094 6.161175 8.101646 7.543429 8.420627 33 H 5.753393 4.996737 6.856573 6.233067 7.070562 34 H 7.117499 6.553352 8.336201 7.858646 8.671348 35 H 6.285736 4.731292 7.230799 5.922838 7.081797 36 H 7.731097 6.403086 8.795952 7.649460 8.767236 37 H 6.553361 5.577531 7.656639 6.836361 7.786880 38 H 6.978565 5.313246 7.832457 6.386316 7.580602 39 H 8.873543 7.092489 9.763110 8.170055 9.456359 40 H 11.188969 10.286276 12.429143 11.619909 12.634283 41 H 11.280940 9.559414 12.219574 10.643029 11.935773 42 H 9.202474 8.555724 10.313791 9.739235 10.565399 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619027 8.171184 10.320226 8.979682 10.031986 45 H 1.084350 3.408982 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823656 0.000000 33 H 8.388743 3.254053 0.000000 34 H 10.032423 2.624851 1.777951 0.000000 35 H 8.326767 3.063759 4.292665 4.775907 0.000000 36 H 10.050950 2.499847 4.737045 4.549330 1.775347 37 H 9.100833 2.477796 4.869347 4.902253 1.773623 38 H 8.747145 4.050809 2.622791 3.475662 3.514582 39 H 10.606966 4.337902 4.556500 4.591379 3.577386 40 H 13.994435 4.506913 6.160133 4.655470 6.452696 41 H 13.083757 5.824434 6.625307 6.122558 5.582418 42 H 11.833160 4.954410 3.585640 2.555268 6.887902 43 H 6.648871 5.159642 4.729052 5.470230 5.943581 44 H 11.002499 7.017002 4.781248 5.205418 7.182524 45 H 4.589097 6.864602 5.939001 7.127603 6.753810 46 H 4.603559 5.596205 4.531742 6.060958 3.866242 47 H 2.682171 8.978481 7.733203 9.167233 8.252433 48 H 2.681942 8.070509 6.732443 8.385689 6.132704 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017956 4.842665 0.000000 39 H 3.204992 4.743481 2.432438 0.000000 40 H 4.946740 6.149004 6.084083 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499070 4.304686 42 H 6.468359 7.230140 4.530889 5.380083 4.748419 43 H 6.824785 5.582173 6.726567 8.406957 9.393192 44 H 7.344270 8.397224 3.696188 4.729212 7.238670 45 H 8.043402 6.772397 7.496444 9.374154 11.223475 46 H 5.569929 4.956235 4.421274 6.082916 9.538037 47 H 9.782921 8.574576 8.855629 10.817091 13.327648 48 H 7.892299 7.242818 6.477937 8.146322 11.963427 41 42 43 44 45 41 H 0.000000 42 H 6.270269 0.000000 43 H 10.538372 7.691200 0.000000 44 H 5.900954 4.174075 9.359428 0.000000 45 H 11.715384 9.233281 2.257574 10.081046 0.000000 46 H 8.547011 8.025207 4.805811 7.450782 4.302910 47 H 13.267582 11.113147 4.708483 11.232157 2.452896 48 H 10.589164 10.151884 6.355261 8.959698 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620734 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2274065195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2413 716. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000759 -0.000003396 -0.000002355 2 9 0.000000404 -0.000002849 -0.000000846 3 9 -0.000000164 0.000000812 -0.000000197 4 8 -0.000000243 0.000001467 0.000000536 5 7 -0.000000516 -0.000001300 0.000003505 6 7 0.000000292 -0.000000108 -0.000001578 7 7 -0.000000143 0.000000330 0.000003502 8 7 -0.000000287 -0.000001857 0.000005877 9 7 -0.000000481 0.000003470 0.000000053 10 6 0.000000015 -0.000000115 0.000000105 11 6 0.000000050 -0.000000366 -0.000001863 12 6 0.000000134 -0.000001710 0.000001442 13 6 -0.000000218 0.000000198 -0.000000171 14 6 0.000000232 0.000000994 -0.000003253 15 6 0.000000490 -0.000001046 -0.000001707 16 6 0.000000226 -0.000001239 -0.000000389 17 6 -0.000000194 0.000001786 0.000000510 18 6 -0.000000014 -0.000001119 -0.000001595 19 6 0.000000363 -0.000001051 -0.000000276 20 6 -0.000000237 0.000002076 0.000000285 21 6 -0.000000365 -0.000001969 0.000004331 22 6 0.000000587 -0.000002799 -0.000001992 23 6 -0.000000087 0.000000663 -0.000000300 24 6 0.000000222 -0.000000099 -0.000001253 25 6 -0.000000865 0.000000153 0.000005933 26 6 0.000000425 -0.000000946 -0.000001394 27 6 -0.000000158 0.000001766 -0.000001018 28 6 0.000000099 -0.000000087 -0.000000984 29 6 -0.000000296 0.000002614 -0.000000422 30 6 -0.000000200 0.000001784 -0.000000674 31 6 -0.000000200 0.000002719 -0.000000367 32 1 0.000000478 -0.000001600 -0.000002318 33 1 0.000000078 -0.000001584 0.000001592 34 1 0.000000244 -0.000002873 0.000000969 35 1 0.000000023 0.000002255 -0.000002670 36 1 0.000000202 0.000001529 -0.000003143 37 1 0.000000389 0.000000750 -0.000004445 38 1 -0.000000419 0.000001641 0.000002000 39 1 -0.000000440 0.000002908 0.000000742 40 1 0.000000322 -0.000002183 -0.000000847 41 1 -0.000000530 0.000003348 0.000000563 42 1 0.000000102 -0.000003538 0.000003662 43 1 0.000000699 -0.000003792 -0.000002350 44 1 -0.000000827 0.000000979 0.000006645 45 1 0.000000531 -0.000002288 -0.000001969 46 1 -0.000000215 0.000002348 -0.000000542 47 1 0.000000248 -0.000000690 -0.000001329 48 1 -0.000000513 0.000004012 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000067 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -1.91D-11 DEPred=-1.43D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00239 0.00262 0.00312 0.00539 Eigenvalues --- 0.00698 0.00965 0.01417 0.01442 0.01478 Eigenvalues --- 0.01748 0.01775 0.01964 0.02005 0.02026 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02133 Eigenvalues --- 0.02145 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02283 0.02402 Eigenvalues --- 0.02446 0.02696 0.02934 0.03773 0.04670 Eigenvalues --- 0.04832 0.04912 0.05357 0.05500 0.05590 Eigenvalues --- 0.05621 0.05840 0.05904 0.06568 0.07230 Eigenvalues --- 0.07948 0.08234 0.08396 0.09417 0.12529 Eigenvalues --- 0.13794 0.14797 0.15571 0.15990 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16030 Eigenvalues --- 0.16057 0.16102 0.16110 0.16415 0.17177 Eigenvalues --- 0.17747 0.18869 0.19452 0.20274 0.21980 Eigenvalues --- 0.22437 0.22715 0.23028 0.23965 0.24011 Eigenvalues --- 0.24204 0.24378 0.24890 0.24967 0.25016 Eigenvalues --- 0.25100 0.25615 0.25788 0.26211 0.26432 Eigenvalues --- 0.28237 0.28375 0.28903 0.29498 0.30603 Eigenvalues --- 0.31544 0.32233 0.33117 0.34381 0.34440 Eigenvalues --- 0.34552 0.34716 0.34750 0.34846 0.35165 Eigenvalues --- 0.35379 0.35434 0.35468 0.35539 0.35623 Eigenvalues --- 0.35662 0.35699 0.35831 0.36061 0.36111 Eigenvalues --- 0.36240 0.40730 0.41236 0.41525 0.41682 Eigenvalues --- 0.42141 0.42706 0.44124 0.44441 0.45217 Eigenvalues --- 0.45674 0.46249 0.46305 0.46978 0.47119 Eigenvalues --- 0.47174 0.48260 0.48624 0.49718 0.50813 Eigenvalues --- 0.51354 0.53002 0.53707 0.55521 0.59564 Eigenvalues --- 0.62486 0.63442 1.25539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.10439127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.49762173D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 -0.00000 0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 0.00000 -0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94557 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 -0.00000 0.00000 0.00000 0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 0.00000 0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 0.00000 0.00000 1.89726 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 0.00000 -0.00000 -0.00000 1.91787 A33 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A34 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 -0.00000 0.00000 -0.00000 -0.00000 2.07734 A47 2.20736 -0.00000 0.00000 0.00000 0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 -0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 -0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09275 A78 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A81 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11227 0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00334 D4 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13676 D5 -2.79930 0.00000 0.00000 0.00000 0.00000 -2.79929 D6 -0.72176 -0.00000 0.00000 0.00000 0.00000 -0.72175 D7 1.40251 0.00000 0.00000 0.00000 0.00000 1.40251 D8 3.12280 0.00000 0.00000 0.00001 0.00001 3.12280 D9 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98753 0.00000 0.00000 0.00000 0.00000 -0.98752 D11 1.10366 0.00000 0.00000 0.00001 0.00001 1.10367 D12 -3.12399 0.00000 0.00000 0.00000 0.00000 -3.12399 D13 2.13354 0.00000 0.00000 0.00001 0.00001 2.13355 D14 -2.05845 0.00000 0.00000 0.00001 0.00001 -2.05844 D15 -0.00292 0.00000 0.00000 0.00001 0.00001 -0.00291 D16 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00254 D17 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D18 -3.12539 -0.00000 0.00000 -0.00001 -0.00001 -3.12540 D19 0.02223 -0.00000 0.00000 -0.00001 -0.00001 0.02222 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11143 -0.00000 0.00000 -0.00000 -0.00000 -3.11143 D22 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D23 -3.13485 0.00000 0.00000 0.00000 0.00000 -3.13485 D24 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D25 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D26 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D27 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D28 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D30 -0.92768 0.00000 0.00000 0.00001 0.00001 -0.92767 D31 1.24889 0.00000 0.00000 0.00001 0.00001 1.24890 D32 -2.98731 0.00000 0.00000 0.00001 0.00001 -2.98730 D33 -2.99535 0.00000 0.00000 0.00001 0.00001 -2.99534 D34 -0.81877 0.00000 0.00000 0.00001 0.00001 -0.81876 D35 1.22820 0.00000 0.00000 0.00001 0.00001 1.22821 D36 1.16660 0.00000 0.00000 0.00001 0.00001 1.16661 D37 -2.94001 0.00000 0.00000 0.00001 0.00001 -2.94000 D38 -0.89303 0.00000 0.00000 0.00001 0.00001 -0.89302 D39 1.14737 0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 0.00000 0.00000 -0.00000 -0.00000 -0.93907 D41 -3.03926 0.00000 0.00000 0.00000 0.00000 -3.03926 D42 -3.08890 -0.00000 0.00000 0.00000 0.00000 -3.08890 D43 1.10784 -0.00000 0.00000 0.00000 0.00000 1.10784 D44 -0.99234 -0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97832 0.00000 0.00000 0.00000 0.00000 -0.97832 D46 -3.06476 0.00000 0.00000 0.00000 0.00000 -3.06476 D47 1.11824 0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10265 0.00000 0.00000 0.00000 0.00000 -3.10265 D49 0.04330 0.00000 0.00000 0.00000 0.00000 0.04331 D50 1.12334 0.00000 0.00000 0.00000 0.00000 1.12334 D51 -2.01389 -0.00000 0.00000 0.00000 0.00000 -2.01389 D52 -0.99260 0.00000 0.00000 0.00000 0.00000 -0.99260 D53 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 D54 1.12846 -0.00000 0.00000 0.00000 0.00000 1.12847 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06315 -0.00000 0.00000 0.00000 0.00000 -3.06315 D57 -1.08209 0.00000 0.00000 0.00000 0.00000 -1.08209 D58 3.09580 -0.00000 0.00000 0.00000 0.00000 3.09580 D59 1.00949 0.00000 0.00000 0.00000 0.00000 1.00949 D60 -3.12118 0.00000 0.00000 0.00000 0.00000 -3.12118 D61 1.05670 0.00000 0.00000 0.00000 0.00000 1.05671 D62 -1.02961 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96113 0.00000 0.00000 0.00002 0.00002 1.96114 D64 -1.22131 0.00000 0.00000 0.00002 0.00002 -1.22129 D65 -2.13088 0.00000 0.00000 0.00002 0.00002 -2.13086 D66 0.96987 0.00000 0.00000 0.00002 0.00002 0.96989 D67 -0.07573 0.00000 0.00000 0.00002 0.00002 -0.07571 D68 3.02502 0.00000 0.00000 0.00002 0.00002 3.02504 D69 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D70 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D71 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13876 D78 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D87 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D88 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D89 -3.09255 -0.00000 0.00000 -0.00004 -0.00004 -3.09258 D90 0.04957 -0.00000 0.00000 -0.00004 -0.00004 0.04954 D91 0.05040 -0.00000 0.00000 -0.00004 -0.00004 0.05036 D92 -3.09067 0.00000 0.00000 -0.00004 -0.00004 -3.09071 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13923 0.00000 0.00000 -0.00000 -0.00000 -3.13923 D102 0.00597 0.00000 0.00000 -0.00000 -0.00000 0.00596 D103 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D104 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D105 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13972 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D108 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.892653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764233 -1.779759 2.571912 2 9 0 -3.577710 -1.139372 1.743046 3 9 0 -7.049501 -1.127882 -1.420566 4 8 0 -0.882476 0.274255 -1.279849 5 7 0 -2.122195 2.064592 0.712250 6 7 0 1.551517 -1.020711 0.240344 7 7 0 -1.799297 2.770918 -0.407638 8 7 0 -3.447515 3.818522 0.734518 9 7 0 8.667940 0.997608 -1.656675 10 6 0 -1.573667 -0.217527 -0.146148 11 6 0 -0.893199 -1.575576 0.259522 12 6 0 -1.443135 0.809668 1.014592 13 6 0 -3.058502 -0.466906 -0.481499 14 6 0 -0.817707 -2.546644 -0.933209 15 6 0 0.479841 -1.401617 0.870013 16 6 0 -3.987538 -0.910937 0.464911 17 6 0 -3.547701 -0.259341 -1.777332 18 6 0 2.666003 -0.992341 1.062349 19 6 0 -5.327031 -1.140646 0.184140 20 6 0 -4.884644 -0.475750 -2.111480 21 6 0 -3.105085 2.705774 1.373525 22 6 0 2.426250 -1.373286 2.361506 23 6 0 -5.752020 -0.912999 -1.119114 24 6 0 3.961062 -0.571656 0.497227 25 6 0 -2.625336 3.807705 -0.347595 26 6 0 5.140634 -0.577294 1.264790 27 6 0 4.032758 -0.150753 -0.843132 28 6 0 6.350603 -0.175351 0.717315 29 6 0 5.237991 0.253160 -1.402087 30 6 0 6.408461 0.244212 -0.624149 31 6 0 7.654369 0.659521 -1.193622 32 1 0 -1.532753 -2.017330 1.027978 33 1 0 -0.384680 1.023915 1.175159 34 1 0 -1.874317 0.421568 1.936257 35 1 0 -0.168716 -2.145032 -1.712407 36 1 0 -1.810744 -2.717948 -1.355526 37 1 0 -0.414586 -3.508329 -0.604838 38 1 0 -1.072681 1.231620 -1.347250 39 1 0 -2.850947 0.074009 -2.536568 40 1 0 -6.007272 -1.483043 0.954155 41 1 0 -5.250574 -0.311564 -3.118358 42 1 0 -3.526900 2.336728 2.297546 43 1 0 3.115757 -1.435883 3.190189 44 1 0 -2.626817 4.576630 -1.107683 45 1 0 5.120041 -0.900929 2.299512 46 1 0 3.128127 -0.144103 -1.438741 47 1 0 7.251973 -0.185264 1.320032 48 1 0 5.279287 0.576180 -2.436544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798821 4.697010 0.000000 4 O 4.665478 4.289583 6.325977 0.000000 5 N 5.154498 3.666940 6.246530 2.951384 0.000000 6 N 2.575302 5.346136 8.760571 3.148372 4.820576 7 N 6.013158 4.804016 6.617500 2.799042 1.362831 8 N 7.242623 5.061105 6.487341 4.816527 2.198463 9 N 9.384205 12.887232 15.862264 9.585181 11.098526 10 C 3.910779 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868619 12 C 3.742038 2.980908 6.412131 2.421872 1.458550 13 C 5.065591 2.381258 4.152928 2.433468 2.951303 14 C 3.921290 4.093943 6.409809 2.842855 5.066825 15 C 1.766446 4.158688 7.874813 3.047353 4.337060 16 C 5.270070 1.361533 3.602458 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763265 3.691985 18 C 2.552555 6.282429 10.028671 4.436424 5.691594 19 C 6.573691 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155895 4.696586 21 C 6.043820 3.891667 6.169464 4.229973 1.347023 22 C 1.723888 6.040261 10.205593 5.188596 5.935268 23 C 7.538999 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662079 11.190165 5.228138 6.633404 25 C 7.157685 5.454482 6.714501 4.048695 2.101158 26 C 4.723068 8.749525 12.494545 6.593798 7.748132 27 C 4.999944 8.098451 11.140227 4.952865 6.723869 28 C 6.100917 10.027605 13.602964 7.517196 8.763885 29 C 6.319805 9.462959 12.364873 6.121724 7.869183 30 C 6.794745 10.355749 13.551149 7.320424 8.824502 31 C 8.222123 11.748176 14.813848 8.545969 10.059213 32 H 2.777826 2.337516 6.100900 3.316668 4.136329 33 H 3.336392 3.898429 7.469126 2.614738 2.077559 34 H 3.494545 2.318494 6.360156 3.368797 2.063775 35 H 4.399910 4.957091 6.961678 2.559200 5.236027 36 H 4.789100 3.900670 5.475135 3.133798 5.219712 37 H 3.803854 4.596724 7.096057 3.870723 5.975625 38 H 5.272806 4.631059 6.426118 0.978401 2.457003 39 H 6.527063 4.507280 4.507534 2.343996 3.879216 40 H 6.968390 2.577446 2.617571 5.860239 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486932 42 H 5.952694 3.520415 6.183574 4.903522 2.135513 43 H 2.455643 6.854535 11.166306 6.236319 6.769760 44 H 8.089643 6.457828 7.224921 4.645729 3.142791 45 H 4.451922 8.718795 12.727460 7.086826 7.985218 46 H 4.934440 7.488831 10.225080 4.035494 6.088594 47 H 6.797087 10.879858 14.592175 8.552181 9.659518 48 H 7.142884 9.942760 12.487395 6.276657 8.179988 6 7 8 9 10 6 N 0.000000 7 N 5.101400 0.000000 8 N 6.975149 2.262437 0.000000 9 N 7.636476 10.689610 12.667266 0.000000 10 C 3.249809 3.008337 4.536140 10.423472 0.000000 11 C 2.506966 4.489780 5.987189 10.085062 1.572228 12 C 3.594118 2.448692 3.626180 10.459676 1.555469 13 C 4.698939 3.474846 4.471568 11.875828 1.542525 14 C 3.052691 5.432882 7.086080 10.151977 2.572105 15 C 1.300023 4.923099 6.533937 8.898618 2.579060 16 C 5.544692 4.371018 4.767819 12.973234 2.584760 17 C 5.536490 3.757053 4.790448 12.280732 2.561117 18 C 1.385127 6.021783 7.786332 6.883040 4.476115 19 C 6.879823 5.300514 5.331870 14.276553 3.879301 20 C 6.874026 4.792004 5.348441 13.640021 3.858987 21 C 6.070810 2.209495 1.328079 12.276158 3.633227 22 C 2.321378 6.534357 8.006439 7.792664 4.860395 23 C 7.429763 5.449905 5.579784 14.555915 4.346145 24 C 2.464456 6.721109 8.614927 5.408936 5.583239 25 C 6.411347 1.326979 1.359067 11.711039 4.165223 26 C 3.758705 7.884806 9.662333 4.843260 6.870372 27 C 2.843818 6.537482 8.613861 4.844121 5.649978 28 C 4.896260 8.738815 10.580852 3.518766 7.971286 29 C 4.232070 7.539990 9.628858 3.519030 6.942451 30 C 5.092866 8.590600 10.571752 2.595952 8.009748 31 C 6.490319 9.718413 11.702514 1.164495 9.328615 32 H 3.335617 5.005932 6.148951 10.970477 2.149311 33 H 2.967024 2.749255 4.169526 9.485247 2.168114 34 H 4.085662 3.319476 3.931720 11.152586 2.198919 35 H 2.834878 5.341140 7.232008 9.379007 2.853477 36 H 4.090504 5.570124 7.054980 11.122000 2.787635 37 H 3.281484 6.433137 8.042094 10.193239 3.518983 38 H 3.805242 1.944294 4.082359 9.748344 1.947732 39 H 5.318961 3.593275 5.007721 11.589306 2.725903 40 H 7.606482 6.136589 5.891280 15.110656 4.740153 41 H 7.619200 5.362929 5.929020 14.056155 4.728903 42 H 6.426103 3.239005 2.155242 12.889656 4.038685 43 H 3.364639 7.402654 8.758746 7.761488 5.882706 44 H 7.113781 2.106051 2.154526 11.860958 5.001762 45 H 4.121758 8.287844 9.905829 5.643000 7.159191 46 H 2.464440 5.817218 7.979005 5.660436 4.876788 47 H 5.861646 9.677259 11.439064 3.502133 8.946656 48 H 4.859224 7.683728 9.834911 3.502681 7.269035 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090390 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831201 4.512467 17 C 3.595501 3.656066 1.400565 3.660214 4.953214 18 C 3.694944 4.487151 5.952269 4.305153 2.232443 19 C 4.455750 4.424706 2.458298 4.853792 5.853059 20 C 4.771049 4.823755 2.447797 4.713481 6.206790 21 C 4.946049 2.546788 3.675484 6.175841 5.475024 22 C 3.934209 4.642370 6.243934 4.770238 2.452317 23 C 5.093897 5.107521 2.803675 5.201038 6.559838 24 C 4.962681 5.601880 7.088240 5.365012 3.598152 25 C 5.687583 3.498768 4.298588 6.632361 6.185607 26 C 6.197925 6.732924 8.383766 6.649163 4.749562 27 C 5.245094 5.861651 7.107509 5.410676 4.137963 28 C 7.392082 7.861360 9.489648 7.728643 5.999407 29 C 6.610349 7.126534 8.378411 6.688066 5.526365 30 C 7.576724 8.040694 9.494705 7.752541 6.331651 31 C 8.953670 9.362869 10.795441 9.062195 7.744722 32 H 1.093024 2.828450 2.647687 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169126 2.593013 34 H 2.786147 1.089039 2.835000 4.261519 3.162743 35 H 2.176617 4.217928 3.561194 1.090703 2.764450 36 H 2.180662 4.265756 2.718090 1.092621 3.454350 37 H 2.170651 4.724993 4.031843 1.093240 2.722760 38 H 3.239487 2.427669 2.752816 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684107 4.987626 40 H 5.161862 5.107986 3.433495 5.623609 6.488170 41 H 5.656370 5.730186 3.432541 5.424091 7.066327 42 H 5.137708 2.884434 3.975280 6.451730 5.662778 43 H 4.967902 5.528039 7.248564 5.805888 3.511758 44 H 6.536384 4.482763 5.100560 7.351486 7.021542 45 H 6.385591 6.903075 8.649333 6.958140 4.881148 46 H 4.593939 5.274937 6.268564 4.647297 3.731635 47 H 8.330755 8.757174 10.470470 8.704766 6.895201 48 H 7.070955 7.560146 8.627221 7.013229 6.154646 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680806 6.871040 0.000000 19 C 1.387746 2.791073 8.042502 0.000000 20 C 2.762603 1.394957 8.206847 2.430569 0.000000 21 C 3.832089 4.349221 6.861365 4.598547 5.043232 22 C 6.704291 7.352479 1.374921 8.056576 8.617561 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955903 7.851922 1.474285 9.310770 9.222856 25 C 4.978087 4.408602 7.281940 5.662868 5.154004 26 C 9.169223 9.211013 2.517349 10.538367 10.579022 27 C 8.161740 7.638578 2.491415 9.467884 9.013012 28 C 10.367350 10.208170 3.789828 11.729587 11.589784 29 C 9.484260 8.808624 3.773571 10.773974 10.173608 30 C 10.516521 10.035365 4.287112 11.844532 11.413357 31 C 11.863855 11.254838 5.718553 13.177844 12.623714 32 H 2.750839 3.875604 4.322191 3.984618 4.844362 33 H 4.150746 4.513164 3.658508 5.485825 5.770673 34 H 2.899333 4.129721 4.835014 4.175124 5.123615 35 H 4.565863 3.870089 4.130811 5.586940 5.018540 36 H 3.364181 3.039686 5.372626 4.150028 3.879147 37 H 4.544974 4.663376 4.312741 5.510039 5.607845 38 H 4.046093 2.921242 4.972919 5.106104 4.246201 39 H 3.357206 1.083064 6.672783 3.874098 2.149153 40 H 2.155456 3.874011 8.687819 1.082999 3.416585 41 H 3.846339 2.168145 8.978528 3.405836 1.083819 42 H 3.757402 4.831629 7.138659 4.449616 5.403056 43 H 7.626239 8.394176 2.219619 8.966837 9.645516 44 H 5.868391 4.968206 7.983509 6.453465 5.624228 45 H 9.290525 9.600107 2.749770 10.661781 10.942183 46 H 7.405715 6.685402 2.681141 8.666980 8.047799 47 H 11.295329 11.235307 4.663571 12.666268 12.615750 48 H 9.823645 8.890915 4.640233 11.059360 10.223391 21 22 23 24 25 21 C 0.000000 22 C 6.943378 0.000000 23 C 5.129819 8.900038 0.000000 24 C 7.838359 2.544365 9.852565 0.000000 25 C 2.099205 7.726605 5.714582 7.954443 0.000000 26 C 8.875936 3.033854 11.155519 1.407329 9.063018 27 C 8.001382 3.787500 9.818302 1.406721 7.761776 28 C 9.906640 4.420289 12.263363 2.432160 9.877563 29 C 9.128321 4.971503 11.055331 2.432748 8.693599 30 C 10.027838 5.233396 12.225442 2.812985 9.715166 31 C 11.249144 6.641119 13.498505 4.244442 10.784209 32 H 4.989924 4.226913 4.861251 5.705583 6.084158 33 H 3.204465 3.880119 6.150094 4.678772 3.884431 34 H 2.655005 4.679446 5.113995 6.091712 4.152822 35 H 6.455661 4.891442 5.748321 4.940957 6.582763 36 H 6.208044 5.794529 4.341358 6.430631 6.653093 37 H 7.054629 4.629034 5.957216 5.383762 7.647087 38 H 3.702217 5.725637 5.152441 5.656188 3.169584 39 H 4.720127 7.344018 3.376327 7.484935 4.333935 40 H 5.113194 8.550847 2.165306 10.020334 6.412804 41 H 5.821037 9.491564 2.147126 9.899209 5.615815 42 H 1.080712 7.014862 5.213967 8.232218 3.158063 43 H 7.691064 1.079840 9.873245 2.951859 8.542323 44 H 3.144079 8.542263 6.316887 8.513562 1.081195 45 H 9.028757 2.735594 11.396880 2.167922 9.442949 46 H 7.408345 4.055292 8.919102 2.150477 7.064682 47 H 10.753121 5.077762 13.250769 3.414148 10.783600 48 H 9.452485 5.912826 11.209059 3.415005 8.791446 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831097 6.161175 8.101648 7.543429 8.420628 33 H 5.753347 4.996709 6.856523 6.233032 7.070517 34 H 7.117453 6.553327 8.336153 7.858615 8.671306 35 H 6.285753 4.731296 7.230816 5.922846 7.081810 36 H 7.731114 6.403089 8.795969 7.649466 8.767248 37 H 6.553392 5.577541 7.656671 6.836376 7.786906 38 H 6.978553 5.313247 7.832442 6.386312 7.580590 39 H 8.873549 7.092505 9.763117 8.170071 9.456371 40 H 11.188954 10.286274 12.429128 11.619907 12.634274 41 H 11.280948 9.559433 12.219585 10.643049 11.935789 42 H 9.202405 8.555691 10.313716 9.739192 10.565336 43 H 2.923091 4.331296 4.262426 5.333454 5.311665 44 H 9.618984 8.171173 10.320175 8.979659 10.031944 45 H 1.084350 3.408983 2.131688 3.879132 3.393989 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414420 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388696 3.254060 0.000000 34 H 10.032379 2.624855 1.777951 0.000000 35 H 8.326782 3.063759 4.292657 4.775904 0.000000 36 H 10.050964 2.499848 4.737042 4.549335 1.775347 37 H 9.100861 2.477794 4.869345 4.902252 1.773624 38 H 8.747131 4.050809 2.622791 3.475662 3.514580 39 H 10.606978 4.337894 4.556502 4.591380 3.577394 40 H 13.994426 4.506909 6.160131 4.655468 6.452715 41 H 13.083775 5.824425 6.625308 6.122559 5.582436 42 H 11.833091 4.954417 3.585635 2.555268 6.887909 43 H 6.648873 5.159640 4.729061 5.470221 5.943576 44 H 11.002450 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864607 5.938952 7.127553 6.753831 46 H 4.603559 5.596203 4.531728 6.060945 3.866236 47 H 2.682171 8.978484 7.733148 9.167179 8.252454 48 H 2.681942 8.070508 6.732413 8.385663 6.132707 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204982 4.743478 2.432441 0.000000 40 H 4.946764 6.149015 6.084082 4.957010 0.000000 41 H 4.553097 6.318534 4.793019 2.499071 4.304686 42 H 6.468375 7.230147 4.530893 5.380099 4.748430 43 H 6.824781 5.582167 6.726584 8.406966 9.393175 44 H 7.344268 8.397225 3.696190 4.729222 7.238666 45 H 8.043423 6.772436 7.496429 9.374157 11.223455 46 H 5.569924 4.956231 4.421287 6.082937 9.538042 47 H 9.782942 8.574614 8.855610 10.817097 13.327629 48 H 7.892301 7.242827 6.477936 8.146341 11.963430 41 42 43 44 45 41 H 0.000000 42 H 6.270288 0.000000 43 H 10.538375 7.691183 0.000000 44 H 5.900962 4.174074 9.359443 0.000000 45 H 11.715388 9.233202 2.257573 10.080994 0.000000 46 H 8.547034 8.025195 4.805813 7.450792 4.302911 47 H 13.267590 11.113060 4.708483 11.232094 2.452895 48 H 10.589189 10.151850 6.355264 8.959685 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690334 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277013509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1331 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000642 -0.000003350 -0.000002486 2 9 0.000000458 -0.000002877 -0.000000696 3 9 0.000000025 0.000000846 -0.000000170 4 8 -0.000000211 0.000001550 0.000000670 5 7 -0.000000083 -0.000001379 0.000003207 6 7 0.000000258 -0.000000119 -0.000001516 7 7 -0.000000494 0.000000310 0.000004295 8 7 -0.000000467 -0.000001445 0.000005748 9 7 -0.000000445 0.000003456 0.000000003 10 6 -0.000000047 -0.000000013 0.000000145 11 6 0.000000372 -0.000000612 -0.000001861 12 6 0.000000018 -0.000001555 0.000001435 13 6 0.000000108 0.000000167 -0.000000012 14 6 0.000000209 0.000001154 -0.000003100 15 6 0.000000153 -0.000001076 -0.000001638 16 6 0.000000043 -0.000001245 -0.000000479 17 6 -0.000000289 0.000001839 0.000000331 18 6 0.000000351 -0.000001063 -0.000001703 19 6 0.000000188 -0.000001046 -0.000000540 20 6 -0.000000362 0.000002036 0.000000355 21 6 -0.000000170 -0.000002279 0.000004119 22 6 0.000000640 -0.000002695 -0.000002108 23 6 -0.000000101 0.000000596 -0.000000137 24 6 0.000000203 -0.000000085 -0.000001305 25 6 -0.000000697 0.000000015 0.000005564 26 6 0.000000218 -0.000000942 -0.000001549 27 6 -0.000000141 0.000001678 -0.000000653 28 6 0.000000136 -0.000000023 -0.000001210 29 6 -0.000000312 0.000002623 -0.000000393 30 6 -0.000000162 0.000001739 -0.000000588 31 6 -0.000000267 0.000002726 -0.000000276 32 1 0.000000478 -0.000001617 -0.000002296 33 1 0.000000020 -0.000001669 0.000001519 34 1 0.000000261 -0.000002839 0.000001002 35 1 0.000000018 0.000002224 -0.000002706 36 1 0.000000158 0.000001513 -0.000003199 37 1 0.000000409 0.000000714 -0.000004479 38 1 -0.000000450 0.000001621 0.000001904 39 1 -0.000000437 0.000002950 0.000000684 40 1 0.000000374 -0.000002173 -0.000000867 41 1 -0.000000472 0.000003350 0.000000592 42 1 0.000000013 -0.000003615 0.000003883 43 1 0.000000767 -0.000003785 -0.000002300 44 1 -0.000000880 0.000001086 0.000006648 45 1 0.000000452 -0.000002348 -0.000001901 46 1 -0.000000231 0.000002358 -0.000000605 47 1 0.000000241 -0.000000703 -0.000001330 48 1 -0.000000496 0.000004004 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -3.09D-11 DEPred=-9.89D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00049 0.00239 0.00285 0.00312 0.00540 Eigenvalues --- 0.00703 0.00966 0.01416 0.01445 0.01480 Eigenvalues --- 0.01749 0.01763 0.01972 0.02006 0.02027 Eigenvalues --- 0.02081 0.02088 0.02106 0.02126 0.02134 Eigenvalues --- 0.02145 0.02159 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02283 0.02403 Eigenvalues --- 0.02446 0.02680 0.02937 0.03767 0.04691 Eigenvalues --- 0.04822 0.04913 0.05347 0.05502 0.05601 Eigenvalues --- 0.05622 0.05838 0.05919 0.06572 0.07248 Eigenvalues --- 0.07939 0.08231 0.08398 0.09418 0.12560 Eigenvalues --- 0.13848 0.14775 0.15593 0.15993 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16032 Eigenvalues --- 0.16061 0.16110 0.16114 0.16413 0.17174 Eigenvalues --- 0.17747 0.18832 0.19365 0.20245 0.21995 Eigenvalues --- 0.22440 0.22736 0.23054 0.23986 0.24013 Eigenvalues --- 0.24216 0.24386 0.24889 0.24978 0.25044 Eigenvalues --- 0.25092 0.25612 0.25786 0.26199 0.26447 Eigenvalues --- 0.28183 0.28370 0.28951 0.29543 0.30615 Eigenvalues --- 0.31517 0.32081 0.32876 0.34389 0.34443 Eigenvalues --- 0.34549 0.34677 0.34742 0.34847 0.35149 Eigenvalues --- 0.35370 0.35435 0.35466 0.35540 0.35626 Eigenvalues --- 0.35664 0.35692 0.35836 0.36047 0.36112 Eigenvalues --- 0.36243 0.40758 0.41287 0.41511 0.41677 Eigenvalues --- 0.42139 0.42711 0.44089 0.44462 0.45224 Eigenvalues --- 0.45694 0.46291 0.46320 0.46973 0.47122 Eigenvalues --- 0.47194 0.48252 0.48558 0.49755 0.50776 Eigenvalues --- 0.51359 0.53001 0.53733 0.55559 0.59665 Eigenvalues --- 0.62254 0.63454 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.39372848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.87893657D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 0.00000 0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 0.00000 0.00000 0.00000 0.00000 1.55795 A2 1.87560 0.00000 0.00000 0.00000 0.00000 1.87561 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89726 -0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 -0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 -0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 -0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A55 2.14360 -0.00000 0.00000 -0.00000 -0.00000 2.14360 A56 2.21039 -0.00000 0.00000 -0.00000 -0.00000 2.21039 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A59 2.25215 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2.09275 A78 2.09230 -0.00000 0.00000 0.00000 0.00000 2.09230 A79 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A80 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A81 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A82 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11227 -0.00000 0.00000 -0.00000 -0.00000 3.11227 D3 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13676 0.00000 0.00000 -0.00001 -0.00001 3.13676 D5 -2.79929 -0.00000 0.00000 -0.00000 -0.00000 -2.79930 D6 -0.72175 -0.00000 0.00000 -0.00000 -0.00000 -0.72176 D7 1.40251 -0.00000 0.00000 -0.00000 -0.00000 1.40251 D8 3.12280 -0.00000 0.00000 -0.00001 -0.00001 3.12280 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98752 -0.00000 0.00000 -0.00000 -0.00000 -0.98753 D11 1.10367 -0.00000 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-0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.879289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764236 -1.779721 2.571928 2 9 0 -3.577717 -1.139370 1.743046 3 9 0 -7.049491 -1.127902 -1.420584 4 8 0 -0.882473 0.274261 -1.279839 5 7 0 -2.122208 2.064597 0.712251 6 7 0 1.551520 -1.020706 0.240350 7 7 0 -1.799305 2.770924 -0.407635 8 7 0 -3.447545 3.818514 0.734503 9 7 0 8.667948 0.997580 -1.656690 10 6 0 -1.573668 -0.217522 -0.146140 11 6 0 -0.893196 -1.575567 0.259535 12 6 0 -1.443144 0.809676 1.014598 13 6 0 -3.058499 -0.466906 -0.481498 14 6 0 -0.817702 -2.546639 -0.933192 15 6 0 0.479844 -1.401602 0.870025 16 6 0 -3.987539 -0.910940 0.464908 17 6 0 -3.547693 -0.259345 -1.777334 18 6 0 2.666006 -0.992329 1.062354 19 6 0 -5.327030 -1.140655 0.184131 20 6 0 -4.884634 -0.475761 -2.111488 21 6 0 -3.105111 2.705771 1.373515 22 6 0 2.426253 -1.373253 2.361516 23 6 0 -5.752013 -0.913012 -1.119126 24 6 0 3.961066 -0.571655 0.497226 25 6 0 -2.625355 3.807703 -0.347602 26 6 0 5.140650 -0.577351 1.264770 27 6 0 4.032751 -0.150705 -0.843119 28 6 0 6.350620 -0.175414 0.717292 29 6 0 5.237985 0.253201 -1.402077 30 6 0 6.408467 0.244197 -0.624157 31 6 0 7.654375 0.659499 -1.193634 32 1 0 -1.532749 -2.017320 1.027993 33 1 0 -0.384691 1.023928 1.175168 34 1 0 -1.874328 0.421577 1.936263 35 1 0 -0.168712 -2.145028 -1.712392 36 1 0 -1.810738 -2.717949 -1.355509 37 1 0 -0.414577 -3.508322 -0.604819 38 1 0 -1.072682 1.231625 -1.347243 39 1 0 -2.850937 0.074007 -2.536567 40 1 0 -6.007273 -1.483053 0.954143 41 1 0 -5.250559 -0.311577 -3.118368 42 1 0 -3.526932 2.336723 2.297533 43 1 0 3.115761 -1.435835 3.190201 44 1 0 -2.626835 4.576627 -1.107691 45 1 0 5.120065 -0.901030 2.299479 46 1 0 3.128112 -0.144013 -1.438714 47 1 0 7.252000 -0.185373 1.319994 48 1 0 5.279273 0.576258 -2.436523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466503 0.000000 3 F 8.798826 4.697010 0.000000 4 O 4.665469 4.289583 6.325976 0.000000 5 N 5.154487 3.666940 6.246531 2.951384 0.000000 6 N 2.575301 5.346144 8.760570 3.148370 4.820588 7 N 6.013145 4.804017 6.617504 2.799044 1.362831 8 N 7.242615 5.061099 6.487330 4.816524 2.198463 9 N 9.384204 12.887244 15.862260 9.585183 11.098553 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852354 3.098019 6.397122 2.406585 3.868620 12 C 3.742029 2.980909 6.412133 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921295 4.093939 6.409802 2.842857 5.066825 15 C 1.766445 4.158694 7.874813 3.047349 4.337061 16 C 5.270074 1.361533 3.602457 3.753702 3.520577 17 C 6.310337 3.628832 3.625500 2.763265 3.691984 18 C 2.552554 6.282440 10.028671 4.436420 5.691605 19 C 6.573697 2.343142 2.354176 4.888689 4.563270 20 C 7.452814 4.123814 2.364158 4.155895 4.696586 21 C 6.043813 3.891661 6.169455 4.229970 1.347023 22 C 1.723889 6.040271 10.205597 5.188587 5.935267 23 C 7.539003 3.601504 1.349260 5.014765 5.039403 24 C 3.997942 7.662090 11.190164 5.228135 6.633422 25 C 7.157674 5.454479 6.714496 4.048694 2.101158 26 C 4.723067 8.749545 12.494549 6.593806 7.748179 27 C 4.999943 8.098453 11.140218 4.952852 6.723858 28 C 6.100915 10.027625 13.602967 7.517205 8.763931 29 C 6.319804 9.462963 12.364864 6.121715 7.869180 30 C 6.794744 10.355761 13.551146 7.320425 8.824526 31 C 8.222121 11.748188 14.813844 8.545971 10.059239 32 H 2.777828 2.337518 6.100904 3.316668 4.136327 33 H 3.336378 3.898431 7.469127 2.614736 2.077559 34 H 3.494539 2.318496 6.360159 3.368797 2.063774 35 H 4.399914 4.957088 6.961667 2.559202 5.236027 36 H 4.789105 3.900662 5.475127 3.133803 5.219712 37 H 3.803864 4.596722 7.096052 3.870725 5.975626 38 H 5.272796 4.631059 6.426118 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343996 3.879215 40 H 6.968399 2.577446 2.617571 5.860239 5.266694 41 H 8.409083 5.207398 2.604806 4.775309 5.486932 42 H 5.952690 3.520406 6.183562 4.903519 2.135514 43 H 2.455644 6.854545 11.166311 6.236309 6.769754 44 H 8.089631 6.457826 7.224918 4.645729 3.142791 45 H 4.451918 8.718821 12.727468 7.086839 7.985284 46 H 4.934440 7.488823 10.225065 4.035466 6.088552 47 H 6.797085 10.879883 14.592181 8.552195 9.659580 48 H 7.142883 9.942758 12.487381 6.276641 8.179966 6 7 8 9 10 6 N 0.000000 7 N 5.101409 0.000000 8 N 6.975163 2.262436 0.000000 9 N 7.636477 10.689634 12.667306 0.000000 10 C 3.249812 3.008338 4.536136 10.423479 0.000000 11 C 2.506966 4.489781 5.987187 10.085062 1.572228 12 C 3.594131 2.448692 3.626180 10.459697 1.555469 13 C 4.698940 3.474848 4.471560 11.875831 1.542525 14 C 3.052685 5.432884 7.086075 10.151969 2.572105 15 C 1.300024 4.923099 6.533939 8.898618 2.579059 16 C 5.544696 4.371021 4.767810 12.973241 2.584760 17 C 5.536487 3.757056 4.790438 12.280728 2.561117 18 C 1.385126 6.021789 7.786347 6.883040 4.476117 19 C 6.879825 5.300517 5.331860 14.276556 3.879301 20 C 6.874023 4.792007 5.348429 13.640016 3.858987 21 C 6.070824 2.209495 1.328079 12.276195 3.633223 22 C 2.321378 6.534351 8.006443 7.792662 4.860393 23 C 7.429762 5.449909 5.579772 14.555913 4.346145 24 C 2.464456 6.721122 8.614952 5.408936 5.583244 25 C 6.411358 1.326979 1.359067 11.711071 4.165221 26 C 3.758704 7.884850 9.662396 4.843260 6.870386 27 C 2.843820 6.537465 8.613851 4.844121 5.649971 28 C 4.896259 8.738858 10.580916 3.518766 7.971300 29 C 4.232072 7.539980 9.628856 3.519030 6.942447 30 C 5.092866 8.590620 10.571786 2.595952 8.009754 31 C 6.490319 9.718435 11.702552 1.164495 9.328622 32 H 3.335617 5.005933 6.148947 10.970477 2.149311 33 H 2.967040 2.749253 4.169529 9.485272 2.168114 34 H 4.085675 3.319475 3.931720 11.152608 2.198919 35 H 2.834872 5.341143 7.232003 9.379000 2.853476 36 H 4.090499 5.570127 7.054972 11.121993 2.787636 37 H 3.281475 6.433139 8.042090 10.193225 3.518983 38 H 3.805244 1.944296 4.082357 9.748354 1.947732 39 H 5.318956 3.593277 5.007712 11.589300 2.725903 40 H 7.606486 6.136592 5.891271 15.110662 4.740153 41 H 7.619195 5.362932 5.929008 14.056145 4.728902 42 H 6.426119 3.239005 2.155242 12.889696 4.038680 43 H 3.364639 7.402642 8.758745 7.761484 5.882703 44 H 7.113790 2.106051 2.154526 11.860991 5.001761 45 H 4.121753 8.287907 9.905917 5.643001 7.159211 46 H 2.464445 5.817166 7.978957 5.660435 4.876770 47 H 5.861645 9.677319 11.439151 3.502133 8.946675 48 H 4.859227 7.683697 9.834885 3.502680 7.269026 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090387 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120357 1.398558 3.831196 4.512469 17 C 3.595501 3.656066 1.400565 3.660210 4.953212 18 C 3.694943 4.487162 5.952270 4.305149 2.232443 19 C 4.455751 4.424707 2.458298 4.853786 5.853061 20 C 4.771048 4.823756 2.447797 4.713476 6.206788 21 C 4.946047 2.546788 3.675477 6.175836 5.475026 22 C 3.934209 4.642371 6.243934 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201032 6.559838 24 C 4.962681 5.601896 7.088242 5.365005 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197921 6.732962 8.383776 6.649142 4.749561 27 C 5.245096 5.861644 7.107502 5.410684 4.137965 28 C 7.392080 7.861396 9.489657 7.728625 5.999406 29 C 6.610351 7.126533 8.378406 6.688071 5.526366 30 C 7.576723 8.040714 9.494707 7.752534 6.331651 31 C 8.953670 9.362890 10.795444 9.062187 7.744722 32 H 1.093024 2.828448 2.647690 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162747 35 H 2.176617 4.217930 3.561189 1.090703 2.764450 36 H 2.180662 4.265756 2.718087 1.092621 3.454350 37 H 2.170651 4.724994 4.031841 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809427 3.776307 39 H 3.791046 3.890227 2.135176 3.684107 4.987623 40 H 5.161863 5.107988 3.433495 5.623602 6.488174 41 H 5.656369 5.730186 3.432540 5.424087 7.066325 42 H 5.137705 2.884434 3.975271 6.451723 5.662782 43 H 4.967903 5.528035 7.248564 5.805892 3.511758 44 H 6.536384 4.482763 5.100557 7.351485 7.021541 45 H 6.385584 6.903126 8.649348 6.958108 4.881144 46 H 4.593943 5.274907 6.268547 4.647322 3.731638 47 H 8.330752 8.757221 10.470484 8.704740 6.895200 48 H 7.070958 7.560133 8.627210 7.013244 6.154649 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680811 6.871037 0.000000 19 C 1.387746 2.791073 8.042506 0.000000 20 C 2.762603 1.394957 8.206844 2.430569 0.000000 21 C 3.832082 4.349212 6.861382 4.598538 5.043223 22 C 6.704297 7.352476 1.374921 8.056582 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955909 7.851918 1.474285 9.310774 9.222852 25 C 4.978083 4.408597 7.281950 5.662865 5.153999 26 C 9.169236 9.211016 2.517348 10.538378 10.579024 27 C 8.161737 7.638566 2.491415 9.467879 9.013000 28 C 10.367364 10.208173 3.789828 11.729597 11.589786 29 C 9.484258 8.808613 3.773571 10.773970 10.173597 30 C 10.516527 10.035362 4.287111 11.844535 11.413352 31 C 11.863862 11.254835 5.718552 13.177848 12.623709 32 H 2.750843 3.875608 4.322191 3.984622 4.844366 33 H 4.150747 4.513163 3.658521 5.485826 5.770673 34 H 2.899336 4.129723 4.835027 4.175127 5.123617 35 H 4.565857 3.870081 4.130806 5.586932 5.018531 36 H 3.364173 3.039684 5.372622 4.150018 3.879142 37 H 4.544972 4.663374 4.312734 5.510035 5.607842 38 H 4.046093 2.921241 4.972918 5.106103 4.246200 39 H 3.357206 1.083064 6.672778 3.874098 2.149153 40 H 2.155456 3.874011 8.687825 1.082999 3.416585 41 H 3.846339 2.168145 8.978522 3.405836 1.083819 42 H 3.757391 4.831619 7.138679 4.449604 5.403044 43 H 7.626244 8.394173 2.219619 8.966844 9.645515 44 H 5.868388 4.968202 7.983517 6.453462 5.624223 45 H 9.290544 9.600114 2.749767 10.661797 10.942189 46 H 7.405703 6.685382 2.681141 8.666968 8.047781 47 H 11.295346 11.235314 4.663570 12.666283 12.615755 48 H 9.823638 8.890899 4.640233 11.059352 10.223374 21 22 23 24 25 21 C 0.000000 22 C 6.943384 0.000000 23 C 5.129810 8.900041 0.000000 24 C 7.838384 2.544364 9.852564 0.000000 25 C 2.099205 7.726602 5.714577 7.954462 0.000000 26 C 8.875995 3.033853 11.155525 1.407329 9.063072 27 C 8.001375 3.787499 9.818294 1.406721 7.761760 28 C 9.906700 4.420288 12.263368 2.432160 9.877619 29 C 9.128322 4.971501 11.055323 2.432748 8.693591 30 C 10.027871 5.233394 12.225440 2.812985 9.715194 31 C 11.249179 6.641117 13.498503 4.244441 10.784239 32 H 4.989920 4.226915 4.861255 5.705582 6.084156 33 H 3.204469 3.880117 6.150095 4.678792 3.884432 34 H 2.655006 4.679451 5.113998 6.091729 4.152822 35 H 6.455657 4.891443 5.748310 4.940949 6.582762 36 H 6.208036 5.794530 4.341349 6.430624 6.653091 37 H 7.054625 4.629036 5.957211 5.383750 7.647086 38 H 3.702215 5.725630 5.152440 5.656192 3.169583 39 H 4.720120 7.344012 3.376327 7.484929 4.333929 40 H 5.113186 8.550856 2.165306 10.020340 6.412801 41 H 5.821027 9.491561 2.147126 9.899202 5.615809 42 H 1.080712 7.014872 5.213955 8.232246 3.158063 43 H 7.691065 1.079840 9.873249 2.951857 8.542315 44 H 3.144079 8.542259 6.316883 8.513578 1.081195 45 H 9.028840 2.735593 11.396889 2.167921 9.443026 46 H 7.408304 4.055291 8.919087 2.150478 7.064628 47 H 10.753200 5.077761 13.250777 3.414148 10.783676 48 H 9.452465 5.912824 11.209046 3.415005 8.791414 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831093 6.161177 8.101646 7.543431 8.420628 33 H 5.753391 4.996703 6.856565 6.233033 7.070540 34 H 7.117491 6.553324 8.336190 7.858617 8.671327 35 H 6.285732 4.731305 7.230797 5.922852 7.081803 36 H 7.731094 6.403097 8.795951 7.649471 8.767241 37 H 6.553357 5.577553 7.656640 6.836383 7.786892 38 H 6.978574 5.313231 7.832463 6.386301 7.580597 39 H 8.873550 7.092490 9.763117 8.170057 9.456365 40 H 11.188967 10.286272 12.429141 11.619905 12.634280 41 H 11.280946 9.559418 12.219582 10.643035 11.935780 42 H 9.202467 8.555688 10.313778 9.739196 10.565371 43 H 2.923090 4.331293 4.262423 5.333450 5.311661 44 H 9.619038 8.171154 10.320231 8.979648 10.031971 45 H 1.084350 3.408982 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388720 3.254057 0.000000 34 H 10.032400 2.624853 1.777951 0.000000 35 H 8.326774 3.063759 4.292660 4.775906 0.000000 36 H 10.050957 2.499848 4.737043 4.549333 1.775347 37 H 9.100847 2.477795 4.869346 4.902252 1.773623 38 H 8.747140 4.050809 2.622790 3.475662 3.514581 39 H 10.606972 4.337898 4.556500 4.591381 3.577388 40 H 13.994432 4.506913 6.160133 4.655471 6.452706 41 H 13.083765 5.824430 6.625308 6.122561 5.582426 42 H 11.833129 4.954411 3.585639 2.555268 6.887904 43 H 6.648869 5.159642 4.729054 5.470221 5.943579 44 H 11.002480 7.017002 4.781248 5.205417 7.182526 45 H 4.589097 6.864599 5.939013 7.127605 6.753799 46 H 4.603559 5.596208 4.531694 6.060921 3.866265 47 H 2.682171 8.978480 7.733203 9.167226 8.252428 48 H 2.681942 8.070512 6.732400 8.385654 6.132723 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017951 4.842664 0.000000 39 H 3.204985 4.743478 2.432439 0.000000 40 H 4.946753 6.149011 6.084081 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468364 7.230141 4.530891 5.380090 4.748419 43 H 6.824784 5.582173 6.726573 8.406959 9.393186 44 H 7.344268 8.397224 3.696190 4.729217 7.238664 45 H 8.043393 6.772383 7.496460 9.374162 11.223473 46 H 5.569947 4.956268 4.421246 6.082913 9.538032 47 H 9.782918 8.574572 8.855640 10.817100 13.327646 48 H 7.892316 7.242848 6.477913 8.146322 11.963423 41 42 43 44 45 41 H 0.000000 42 H 6.270277 0.000000 43 H 10.538373 7.691190 0.000000 44 H 5.900957 4.174074 9.359433 0.000000 45 H 11.715390 9.233288 2.257574 10.081072 0.000000 46 H 8.547013 8.025160 4.805809 7.450734 4.302910 47 H 13.267590 11.113141 4.708482 11.232172 2.452896 48 H 10.589170 10.151835 6.355259 8.959648 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276388582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2860 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2271 2127. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000684 -0.000003307 -0.000002352 2 9 0.000000440 -0.000002846 -0.000000910 3 9 -0.000000136 0.000000809 -0.000000211 4 8 -0.000000257 0.000001575 0.000000637 5 7 -0.000000270 -0.000001239 0.000003246 6 7 0.000000182 -0.000000120 -0.000001472 7 7 -0.000000464 0.000000236 0.000003922 8 7 -0.000000420 -0.000001593 0.000005818 9 7 -0.000000466 0.000003465 0.000000025 10 6 -0.000000024 -0.000000060 0.000000065 11 6 0.000000200 -0.000000447 -0.000001832 12 6 0.000000057 -0.000001592 0.000001437 13 6 -0.000000128 0.000000179 -0.000000027 14 6 0.000000219 0.000001053 -0.000003169 15 6 0.000000454 -0.000001127 -0.000001819 16 6 0.000000304 -0.000001232 -0.000000292 17 6 -0.000000240 0.000001803 0.000000418 18 6 0.000000187 -0.000001003 -0.000001648 19 6 0.000000265 -0.000001060 -0.000000407 20 6 -0.000000251 0.000002083 0.000000278 21 6 -0.000000232 -0.000002246 0.000004299 22 6 0.000000567 -0.000002878 -0.000002065 23 6 -0.000000088 0.000000653 -0.000000222 24 6 0.000000176 -0.000000092 -0.000001267 25 6 -0.000000606 0.000000055 0.000005706 26 6 0.000000367 -0.000000916 -0.000001459 27 6 -0.000000118 0.000001723 -0.000000876 28 6 0.000000095 -0.000000046 -0.000001102 29 6 -0.000000249 0.000002605 -0.000000403 30 6 -0.000000178 0.000001777 -0.000000675 31 6 -0.000000291 0.000002700 -0.000000287 32 1 0.000000444 -0.000001607 -0.000002294 33 1 0.000000048 -0.000001621 0.000001563 34 1 0.000000226 -0.000002888 0.000001003 35 1 0.000000017 0.000002241 -0.000002684 36 1 0.000000175 0.000001519 -0.000003173 37 1 0.000000402 0.000000734 -0.000004463 38 1 -0.000000413 0.000001610 0.000001951 39 1 -0.000000452 0.000002919 0.000000715 40 1 0.000000342 -0.000002184 -0.000000834 41 1 -0.000000501 0.000003348 0.000000582 42 1 0.000000032 -0.000003589 0.000003785 43 1 0.000000701 -0.000003817 -0.000002306 44 1 -0.000000865 0.000001051 0.000006640 45 1 0.000000557 -0.000002281 -0.000001954 46 1 -0.000000230 0.000002345 -0.000000568 47 1 0.000000242 -0.000000688 -0.000001330 48 1 -0.000000503 0.000003996 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001813 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 0.000000034 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 4.27D-11 DEPred=-6.88D-12 R=-6.21D+00 Trust test=-6.21D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00047 0.00241 0.00291 0.00335 0.00541 Eigenvalues --- 0.00702 0.00964 0.01415 0.01444 0.01477 Eigenvalues --- 0.01739 0.01759 0.01967 0.02006 0.02026 Eigenvalues --- 0.02081 0.02088 0.02105 0.02126 0.02133 Eigenvalues --- 0.02145 0.02157 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02283 0.02404 Eigenvalues --- 0.02446 0.02698 0.02933 0.03760 0.04694 Eigenvalues --- 0.04811 0.04919 0.05358 0.05503 0.05614 Eigenvalues --- 0.05624 0.05836 0.05916 0.06574 0.07262 Eigenvalues --- 0.07946 0.08233 0.08398 0.09418 0.12597 Eigenvalues --- 0.13916 0.14813 0.15596 0.15992 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16032 Eigenvalues --- 0.16055 0.16110 0.16117 0.16427 0.17156 Eigenvalues --- 0.17754 0.18807 0.19504 0.20302 0.21986 Eigenvalues --- 0.22445 0.22728 0.23076 0.23994 0.24032 Eigenvalues --- 0.24232 0.24383 0.24890 0.24975 0.25042 Eigenvalues --- 0.25100 0.25637 0.25791 0.26214 0.26451 Eigenvalues --- 0.28165 0.28315 0.28958 0.29490 0.30590 Eigenvalues --- 0.31570 0.32156 0.32918 0.34395 0.34446 Eigenvalues --- 0.34549 0.34683 0.34756 0.34858 0.35168 Eigenvalues --- 0.35392 0.35434 0.35465 0.35540 0.35622 Eigenvalues --- 0.35664 0.35702 0.35859 0.36064 0.36133 Eigenvalues --- 0.36246 0.40789 0.41245 0.41530 0.41717 Eigenvalues --- 0.42174 0.42708 0.44123 0.44369 0.45248 Eigenvalues --- 0.45676 0.46299 0.46343 0.46988 0.47125 Eigenvalues --- 0.47194 0.48268 0.48619 0.49628 0.50865 Eigenvalues --- 0.51353 0.53012 0.53736 0.55549 0.59741 Eigenvalues --- 0.62165 0.63491 1.25644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.53256815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24945 0.75055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 0.00000 -0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 0.00000 2.75626 R9 2.54551 0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 0.00000 2.50763 R13 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0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 -0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 -0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 -0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 -0.00000 0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 -0.00000 -0.00000 0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 -0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 -0.00000 2.65590 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.180166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764235 -1.779731 2.571921 2 9 0 -3.577715 -1.139378 1.743043 3 9 0 -7.049493 -1.127894 -1.420583 4 8 0 -0.882474 0.274266 -1.279839 5 7 0 -2.122208 2.064594 0.712259 6 7 0 1.551520 -1.020707 0.240346 7 7 0 -1.799307 2.770925 -0.407625 8 7 0 -3.447542 3.818513 0.734521 9 7 0 8.667950 0.997576 -1.656689 10 6 0 -1.573668 -0.217521 -0.146141 11 6 0 -0.893196 -1.575568 0.259528 12 6 0 -1.443143 0.809672 1.014601 13 6 0 -3.058500 -0.466904 -0.481500 14 6 0 -0.817702 -2.546635 -0.933204 15 6 0 0.479844 -1.401605 0.870018 16 6 0 -3.987539 -0.910942 0.464906 17 6 0 -3.547695 -0.259338 -1.777334 18 6 0 2.666006 -0.992331 1.062350 19 6 0 -5.327030 -1.140655 0.184129 20 6 0 -4.884636 -0.475751 -2.111487 21 6 0 -3.105107 2.705768 1.373528 22 6 0 2.426252 -1.373261 2.361511 23 6 0 -5.752014 -0.913007 -1.119126 24 6 0 3.961066 -0.571655 0.497225 25 6 0 -2.625355 3.807705 -0.347586 26 6 0 5.140640 -0.577304 1.264783 27 6 0 4.032761 -0.150751 -0.843134 28 6 0 6.350611 -0.175369 0.717306 29 6 0 5.237996 0.253154 -1.402091 30 6 0 6.408468 0.244195 -0.624157 31 6 0 7.654377 0.659496 -1.193634 32 1 0 -1.532749 -2.017325 1.027984 33 1 0 -0.384690 1.023923 1.175171 34 1 0 -1.874327 0.421570 1.936264 35 1 0 -0.168712 -2.145020 -1.712402 36 1 0 -1.810739 -2.717943 -1.355521 37 1 0 -0.414577 -3.508319 -0.604834 38 1 0 -1.072684 1.231630 -1.347240 39 1 0 -2.850940 0.074018 -2.536566 40 1 0 -6.007273 -1.483056 0.954141 41 1 0 -5.250563 -0.311564 -3.118366 42 1 0 -3.526926 2.336716 2.297546 43 1 0 3.115759 -1.435850 3.190195 44 1 0 -2.626837 4.576632 -1.107673 45 1 0 5.120048 -0.900943 2.299505 46 1 0 3.128129 -0.144094 -1.438740 47 1 0 7.251983 -0.185292 1.320020 48 1 0 5.279291 0.576175 -2.436548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798825 4.697010 0.000000 4 O 4.665469 4.289583 6.325977 0.000000 5 N 5.154486 3.666941 6.246530 2.951384 0.000000 6 N 2.575301 5.346142 8.760571 3.148372 4.820587 7 N 6.013145 4.804016 6.617501 2.799044 1.362831 8 N 7.242613 5.061101 6.487332 4.816525 2.198463 9 N 9.384204 12.887244 15.862263 9.585186 11.098556 10 C 3.910774 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742028 2.980909 6.412132 2.421872 1.458550 13 C 5.065589 2.381259 4.152928 2.433468 2.951302 14 C 3.921296 4.093940 6.409804 2.842856 5.066825 15 C 1.766445 4.158692 7.874813 3.047349 4.337061 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763266 3.691984 18 C 2.552555 6.282437 10.028671 4.436420 5.691603 19 C 6.573695 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696585 21 C 6.043811 3.891663 6.169457 4.229971 1.347023 22 C 1.723889 6.040267 10.205596 5.188588 5.935265 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662088 11.190165 5.228137 6.633421 25 C 7.157673 5.454480 6.714496 4.048694 2.101158 26 C 4.723067 8.749536 12.494546 6.593799 7.748153 27 C 4.999944 8.098459 11.140224 4.952866 6.723886 28 C 6.100916 10.027617 13.602965 7.517199 8.763910 29 C 6.319805 9.462969 12.364870 6.121727 7.869205 30 C 6.794745 10.355760 13.551149 7.320427 8.824528 31 C 8.222122 11.748188 14.813847 8.545973 10.059242 32 H 2.777828 2.337517 6.100904 3.316668 4.136328 33 H 3.336378 3.898430 7.469127 2.614737 2.077559 34 H 3.494537 2.318496 6.360158 3.368797 2.063774 35 H 4.399914 4.957088 6.961670 2.559202 5.236027 36 H 4.789105 3.900663 5.475128 3.133802 5.219711 37 H 3.803865 4.596722 7.096053 3.870724 5.975626 38 H 5.272796 4.631059 6.426117 0.978401 2.457003 39 H 6.527059 4.507281 4.507533 2.343996 3.879215 40 H 6.968396 2.577447 2.617571 5.860240 5.266694 41 H 8.409082 5.207398 2.604806 4.775309 5.486932 42 H 5.952687 3.520409 6.183566 4.903520 2.135514 43 H 2.455643 6.854542 11.166309 6.236310 6.769754 44 H 8.089631 6.457826 7.224917 4.645729 3.142791 45 H 4.451919 8.718806 12.727462 7.086825 7.985238 46 H 4.934441 7.488837 10.225076 4.035494 6.088607 47 H 6.797085 10.879871 14.592176 8.552184 9.659545 48 H 7.142884 9.942769 12.487391 6.276661 8.180010 6 7 8 9 10 6 N 0.000000 7 N 5.101410 0.000000 8 N 6.975162 2.262437 0.000000 9 N 7.636477 10.689640 12.667309 0.000000 10 C 3.249813 3.008338 4.536137 10.423481 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594130 2.448692 3.626180 10.459699 1.555469 13 C 4.698941 3.474847 4.471561 11.875833 1.542525 14 C 3.052685 5.432883 7.086076 10.151968 2.572105 15 C 1.300024 4.923099 6.533939 8.898618 2.579059 16 C 5.544696 4.371019 4.767812 12.973242 2.584760 17 C 5.536489 3.757054 4.790440 12.280732 2.561117 18 C 1.385126 6.021789 7.786344 6.883040 4.476116 19 C 6.879825 5.300515 5.331862 14.276558 3.879301 20 C 6.874024 4.792005 5.348431 13.640020 3.858987 21 C 6.070823 2.209495 1.328079 12.276197 3.633224 22 C 2.321378 6.534351 8.006440 7.792663 4.860393 23 C 7.429763 5.449906 5.579774 14.555915 4.346145 24 C 2.464456 6.721123 8.614950 5.408936 5.583244 25 C 6.411359 1.326979 1.359067 11.711077 4.165222 26 C 3.758705 7.884824 9.662363 4.843260 6.870378 27 C 2.843819 6.537497 8.613883 4.844121 5.649983 28 C 4.896260 8.738837 10.580888 3.518766 7.971293 29 C 4.232071 7.540011 9.628887 3.519030 6.942457 30 C 5.092866 8.590624 10.571787 2.595952 8.009755 31 C 6.490319 9.718440 11.702554 1.164495 9.328624 32 H 3.335617 5.005932 6.148948 10.970477 2.149311 33 H 2.967039 2.749254 4.169528 9.485274 2.168114 34 H 4.085674 3.319475 3.931720 11.152610 2.198919 35 H 2.834873 5.341142 7.232005 9.378998 2.853477 36 H 4.090499 5.570126 7.054974 11.121992 2.787635 37 H 3.281476 6.433139 8.042091 10.193223 3.518983 38 H 3.805246 1.944295 4.082358 9.748358 1.947732 39 H 5.318958 3.593275 5.007713 11.589304 2.725903 40 H 7.606485 6.136590 5.891273 15.110663 4.740153 41 H 7.619197 5.362930 5.929010 14.056150 4.728903 42 H 6.426117 3.239005 2.155242 12.889696 4.038682 43 H 3.364639 7.402644 8.758743 7.761486 5.882703 44 H 7.113791 2.106051 2.154526 11.860998 5.001761 45 H 4.121756 8.287861 9.905859 5.643001 7.159196 46 H 2.464442 5.817229 7.979020 5.660436 4.876792 47 H 5.861646 9.677284 11.439104 3.502133 8.946663 48 H 4.859225 7.683749 9.834940 3.502681 7.269042 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090387 0.000000 15 C 1.512680 2.934030 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831197 4.512469 17 C 3.595502 3.656066 1.400565 3.660211 4.953213 18 C 3.694944 4.487160 5.952270 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853787 5.853060 20 C 4.771049 4.823755 2.447797 4.713477 6.206789 21 C 4.946047 2.546788 3.675479 6.175837 5.475026 22 C 3.934209 4.642369 6.243933 4.770240 2.452317 23 C 5.093897 5.107522 2.803675 5.201033 6.559838 24 C 4.962681 5.601894 7.088243 5.365006 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185607 26 C 6.197923 6.732942 8.383770 6.649154 4.749562 27 C 5.245095 5.861665 7.107511 5.410671 4.137964 28 C 7.392081 7.861380 9.489652 7.728634 5.999407 29 C 6.610349 7.126551 8.378414 6.688060 5.526366 30 C 7.576723 8.040715 9.494709 7.752533 6.331651 31 C 8.953670 9.362891 10.795446 9.062186 7.744723 32 H 1.093024 2.828448 2.647690 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169128 2.593015 34 H 2.786148 1.089039 2.835002 4.261519 3.162747 35 H 2.176617 4.217929 3.561190 1.090703 2.764450 36 H 2.180662 4.265756 2.718087 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776308 39 H 3.791047 3.890227 2.135176 3.684107 4.987624 40 H 5.161862 5.107987 3.433495 5.623603 6.488173 41 H 5.656370 5.730186 3.432540 5.424088 7.066326 42 H 5.137706 2.884434 3.975274 6.451725 5.662781 43 H 4.967902 5.528035 7.248564 5.805891 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385588 6.903091 8.649337 6.958130 4.881146 46 H 4.593941 5.274948 6.268564 4.647295 3.731637 47 H 8.330754 8.757195 10.470475 8.704756 6.895201 48 H 7.070956 7.560164 8.627224 7.013224 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680810 6.871038 0.000000 19 C 1.387746 2.791073 8.042505 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349214 6.861378 4.598541 5.043225 22 C 6.704295 7.352476 1.374921 8.056580 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955908 7.851920 1.474285 9.310774 9.222853 25 C 4.978084 4.408597 7.281948 5.662865 5.153998 26 C 9.169230 9.211012 2.517348 10.538372 10.579021 27 C 8.161744 7.638575 2.491415 9.467886 9.013008 28 C 10.367358 10.208170 3.789828 11.729593 11.589784 29 C 9.484265 8.808622 3.773571 10.773976 10.173605 30 C 10.516528 10.035365 4.287112 11.844536 11.413355 31 C 11.863863 11.254838 5.718553 13.177849 12.623712 32 H 2.750842 3.875607 4.322191 3.984621 4.844365 33 H 4.150747 4.513163 3.658518 5.485826 5.770673 34 H 2.899336 4.129722 4.835024 4.175126 5.123616 35 H 4.565858 3.870083 4.130807 5.586933 5.018533 36 H 3.364174 3.039685 5.372623 4.150020 3.879144 37 H 4.544972 4.663375 4.312736 5.510035 5.607843 38 H 4.046093 2.921241 4.972919 5.106103 4.246199 39 H 3.357206 1.083064 6.672779 3.874098 2.149153 40 H 2.155456 3.874011 8.687824 1.082999 3.416585 41 H 3.846339 2.168145 8.978524 3.405836 1.083819 42 H 3.757395 4.831622 7.138674 4.449608 5.403047 43 H 7.626242 8.394173 2.219619 8.966842 9.645515 44 H 5.868388 4.968202 7.983516 6.453462 5.624223 45 H 9.290532 9.600106 2.749768 10.661787 10.942182 46 H 7.405717 6.685398 2.681141 8.666980 8.047794 47 H 11.295337 11.235307 4.663571 12.666275 12.615750 48 H 9.823649 8.890913 4.640233 11.059362 10.223386 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129812 8.900040 0.000000 24 C 7.838381 2.544364 9.852565 0.000000 25 C 2.099205 7.726601 5.714577 7.954461 0.000000 26 C 8.875964 3.033853 11.155521 1.407329 9.063042 27 C 8.001403 3.787500 9.818301 1.406721 7.761795 28 C 9.906674 4.420288 12.263365 2.432160 9.877593 29 C 9.128349 4.971502 11.055330 2.432748 8.693625 30 C 10.027871 5.233395 12.225442 2.812985 9.715197 31 C 11.249180 6.641118 13.498505 4.244442 10.784244 32 H 4.989921 4.226914 4.861254 5.705582 6.084156 33 H 3.204468 3.880115 6.150095 4.678790 3.884432 34 H 2.655005 4.679448 5.113997 6.091727 4.152822 35 H 6.455659 4.891443 5.748313 4.940951 6.582763 36 H 6.208038 5.794531 4.341351 6.430625 6.653091 37 H 7.054626 4.629037 5.957212 5.383752 7.647086 38 H 3.702216 5.725630 5.152440 5.656193 3.169583 39 H 4.720121 7.344013 3.376327 7.484931 4.333929 40 H 5.113188 8.550853 2.165306 10.020339 6.412801 41 H 5.821029 9.491562 2.147126 9.899204 5.615809 42 H 1.080712 7.014867 5.213958 8.232242 3.158063 43 H 7.691063 1.079840 9.873248 2.951858 8.542316 44 H 3.144079 8.542258 6.316882 8.513578 1.081195 45 H 9.028786 2.735592 11.396882 2.167922 9.442973 46 H 7.408360 4.055292 8.919099 2.150477 7.064695 47 H 10.753158 5.077761 13.250772 3.414148 10.783633 48 H 9.452512 5.912826 11.209057 3.415005 8.791472 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161175 8.101647 7.543429 8.420628 33 H 5.753367 4.996728 6.856546 6.233054 7.070541 34 H 7.117471 6.553342 8.336174 7.858633 8.671327 35 H 6.285745 4.731290 7.230807 5.922839 7.081802 36 H 7.731106 6.403085 8.795960 7.649460 8.767241 37 H 6.553378 5.577532 7.656656 6.836365 7.786892 38 H 6.978560 5.313254 7.832452 6.386322 7.580601 39 H 8.873546 7.092501 9.763115 8.170067 9.456368 40 H 11.188961 10.286278 12.429136 11.619911 12.634280 41 H 11.280945 9.559427 12.219581 10.643043 11.935784 42 H 9.202436 8.555713 10.313751 9.739220 10.565370 43 H 2.923090 4.331295 4.262424 5.333453 5.311663 44 H 9.619008 8.171192 10.320205 8.979685 10.031975 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878636 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823657 0.000000 33 H 8.388721 3.254058 0.000000 34 H 10.032401 2.624853 1.777951 0.000000 35 H 8.326773 3.063759 4.292660 4.775906 0.000000 36 H 10.050956 2.499848 4.737043 4.549333 1.775347 37 H 9.100846 2.477795 4.869346 4.902252 1.773623 38 H 8.747144 4.050809 2.622791 3.475662 3.514581 39 H 10.606976 4.337897 4.556500 4.591381 3.577390 40 H 13.994433 4.506912 6.160133 4.655471 6.452708 41 H 13.083769 5.824429 6.625308 6.122560 5.582428 42 H 11.833129 4.954412 3.585638 2.555268 6.887906 43 H 6.648871 5.159642 4.729054 5.470220 5.943579 44 H 11.002486 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864604 5.938971 7.127571 6.753822 46 H 4.603559 5.596205 4.531743 6.060957 3.866233 47 H 2.682171 8.978483 7.733173 9.167201 8.252444 48 H 2.681942 8.070509 6.732434 8.385681 6.132701 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017950 4.842663 0.000000 39 H 3.204985 4.743478 2.432439 0.000000 40 H 4.946755 6.149011 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468367 7.230143 4.530892 5.380093 4.748423 43 H 6.824784 5.582173 6.726575 8.406961 9.393182 44 H 7.344268 8.397224 3.696190 4.729217 7.238663 45 H 8.043414 6.772420 7.496435 9.374155 11.223463 46 H 5.569922 4.956226 4.421291 6.082931 9.538043 47 H 9.782932 8.574597 8.855621 10.817095 13.327638 48 H 7.892297 7.242817 6.477947 8.146337 11.963433 41 42 43 44 45 41 H 0.000000 42 H 6.270280 0.000000 43 H 10.538373 7.691186 0.000000 44 H 5.900956 4.174074 9.359434 0.000000 45 H 11.715386 9.233233 2.257571 10.081017 0.000000 46 H 8.547026 8.025211 4.805812 7.450804 4.302911 47 H 13.267587 11.113099 4.708482 11.232128 2.452895 48 H 10.589182 10.151877 6.355262 8.959711 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690337 0.0620735 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2275216845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2345 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000679 -0.000003323 -0.000002376 2 9 0.000000458 -0.000002861 -0.000000804 3 9 -0.000000087 0.000000820 -0.000000202 4 8 -0.000000271 0.000001568 0.000000621 5 7 -0.000000241 -0.000001256 0.000003214 6 7 0.000000196 -0.000000125 -0.000001475 7 7 -0.000000475 0.000000216 0.000004098 8 7 -0.000000482 -0.000001492 0.000005794 9 7 -0.000000512 0.000003447 0.000000044 10 6 0.000000015 -0.000000052 0.000000112 11 6 0.000000245 -0.000000465 -0.000001819 12 6 0.000000023 -0.000001541 0.000001431 13 6 -0.000000053 0.000000170 0.000000020 14 6 0.000000218 0.000001077 -0.000003143 15 6 0.000000354 -0.000001109 -0.000001818 16 6 0.000000182 -0.000001229 -0.000000429 17 6 -0.000000272 0.000001810 0.000000375 18 6 0.000000321 -0.000001021 -0.000001640 19 6 0.000000225 -0.000001049 -0.000000486 20 6 -0.000000302 0.000002062 0.000000310 21 6 -0.000000131 -0.000002354 0.000004256 22 6 0.000000586 -0.000002808 -0.000002110 23 6 -0.000000053 0.000000633 -0.000000147 24 6 0.000000170 -0.000000091 -0.000001291 25 6 -0.000000614 0.000000054 0.000005626 26 6 0.000000218 -0.000000954 -0.000001504 27 6 -0.000000171 0.000001684 -0.000000709 28 6 0.000000107 -0.000000114 -0.000000945 29 6 -0.000000456 0.000002624 -0.000000509 30 6 -0.000000247 0.000001741 -0.000000599 31 6 0.000000034 0.000002810 -0.000000435 32 1 0.000000451 -0.000001611 -0.000002304 33 1 0.000000026 -0.000001635 0.000001556 34 1 0.000000248 -0.000002878 0.000000996 35 1 0.000000019 0.000002237 -0.000002693 36 1 0.000000169 0.000001516 -0.000003180 37 1 0.000000404 0.000000730 -0.000004466 38 1 -0.000000409 0.000001602 0.000001943 39 1 -0.000000441 0.000002925 0.000000704 40 1 0.000000365 -0.000002175 -0.000000847 41 1 -0.000000488 0.000003348 0.000000583 42 1 0.000000018 -0.000003587 0.000003810 43 1 0.000000724 -0.000003796 -0.000002311 44 1 -0.000000873 0.000001068 0.000006636 45 1 0.000000534 -0.000002321 -0.000001958 46 1 -0.000000208 0.000002380 -0.000000577 47 1 0.000000280 -0.000000709 -0.000001340 48 1 -0.000000482 0.000004036 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000035 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -2.23D-11 DEPred=-1.18D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00056 0.00241 0.00290 0.00327 0.00537 Eigenvalues --- 0.00707 0.00964 0.01410 0.01449 0.01486 Eigenvalues --- 0.01739 0.01761 0.01970 0.02006 0.02027 Eigenvalues --- 0.02081 0.02088 0.02106 0.02126 0.02134 Eigenvalues --- 0.02144 0.02159 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02237 0.02284 0.02405 Eigenvalues --- 0.02446 0.02681 0.02940 0.03757 0.04602 Eigenvalues --- 0.04807 0.04906 0.05351 0.05501 0.05598 Eigenvalues --- 0.05623 0.05831 0.05928 0.06575 0.07264 Eigenvalues --- 0.07975 0.08243 0.08398 0.09418 0.12527 Eigenvalues --- 0.13915 0.14778 0.15529 0.15993 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16034 Eigenvalues --- 0.16055 0.16111 0.16116 0.16437 0.17189 Eigenvalues --- 0.17741 0.18791 0.19401 0.20297 0.21989 Eigenvalues --- 0.22449 0.22736 0.23015 0.23982 0.23990 Eigenvalues --- 0.24243 0.24385 0.24886 0.24974 0.25039 Eigenvalues --- 0.25105 0.25628 0.25789 0.26214 0.26457 Eigenvalues --- 0.28130 0.28343 0.28963 0.29454 0.30605 Eigenvalues --- 0.31383 0.32191 0.33430 0.34383 0.34441 Eigenvalues --- 0.34554 0.34700 0.34747 0.34871 0.35145 Eigenvalues --- 0.35377 0.35435 0.35462 0.35540 0.35625 Eigenvalues --- 0.35669 0.35690 0.35885 0.36051 0.36223 Eigenvalues --- 0.36355 0.40771 0.41228 0.41470 0.41622 Eigenvalues --- 0.42163 0.42693 0.44102 0.44325 0.45328 Eigenvalues --- 0.45673 0.46293 0.46326 0.46993 0.47125 Eigenvalues --- 0.47205 0.48268 0.48533 0.49554 0.50751 Eigenvalues --- 0.51274 0.52937 0.53702 0.55564 0.59806 Eigenvalues --- 0.62120 0.63526 1.25641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.82669069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47309 0.52691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 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3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13923 -0.00000 0.00000 0.00000 0.00000 -3.13922 D102 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D103 0.00185 -0.00000 0.00000 -0.00000 0.00000 0.00185 D104 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13614 D105 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D106 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D107 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D108 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D109 -0.00109 0.00000 -0.00000 0.00000 -0.00000 -0.00109 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D112 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00288 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.941216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779744 2.571920 2 9 0 -3.577712 -1.139367 1.743048 3 9 0 -7.049497 -1.127892 -1.420570 4 8 0 -0.882475 0.274255 -1.279847 5 7 0 -2.122200 2.064595 0.712246 6 7 0 1.551518 -1.020709 0.240348 7 7 0 -1.799300 2.770919 -0.407643 8 7 0 -3.447526 3.818520 0.734505 9 7 0 8.667942 0.997602 -1.656679 10 6 0 -1.573667 -0.217525 -0.146145 11 6 0 -0.893198 -1.575572 0.259529 12 6 0 -1.443138 0.809672 1.014592 13 6 0 -3.058501 -0.466907 -0.481499 14 6 0 -0.817705 -2.546643 -0.933199 15 6 0 0.479842 -1.401610 0.870019 16 6 0 -3.987538 -0.910937 0.464911 17 6 0 -3.547698 -0.259346 -1.777333 18 6 0 2.666004 -0.992336 1.062352 19 6 0 -5.327030 -1.140649 0.184139 20 6 0 -4.884641 -0.475758 -2.111483 21 6 0 -3.105093 2.705776 1.373516 22 6 0 2.426251 -1.373273 2.361511 23 6 0 -5.752017 -0.913006 -1.119117 24 6 0 3.961063 -0.571656 0.497228 25 6 0 -2.625343 3.807704 -0.347605 26 6 0 5.140643 -0.577333 1.264778 27 6 0 4.032751 -0.150717 -0.843121 28 6 0 6.350612 -0.175391 0.717302 29 6 0 5.237984 0.253195 -1.402076 30 6 0 6.408462 0.244208 -0.624150 31 6 0 7.654370 0.659516 -1.193626 32 1 0 -1.532752 -2.017325 1.027986 33 1 0 -0.384684 1.023922 1.175160 34 1 0 -1.874321 0.421575 1.936258 35 1 0 -0.168714 -2.145033 -1.712398 36 1 0 -1.810742 -2.717951 -1.355517 37 1 0 -0.414583 -3.508327 -0.604826 38 1 0 -1.072681 1.231619 -1.347251 39 1 0 -2.850943 0.074003 -2.536568 40 1 0 -6.007272 -1.483044 0.954154 41 1 0 -5.250569 -0.311575 -3.118362 42 1 0 -3.526911 2.336730 2.297537 43 1 0 3.115759 -1.435863 3.190195 44 1 0 -2.626824 4.576627 -1.107695 45 1 0 5.120057 -0.901001 2.299490 46 1 0 3.128114 -0.144038 -1.438720 47 1 0 7.251989 -0.185336 1.320009 48 1 0 5.279274 0.576243 -2.436525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665476 4.289583 6.325977 0.000000 5 N 5.154496 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346138 8.760570 3.148371 4.820580 7 N 6.013155 4.804015 6.617501 2.799043 1.362831 8 N 7.242622 5.061102 6.487337 4.816526 2.198463 9 N 9.384205 12.887235 15.862262 9.585180 11.098532 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098018 6.397122 2.406585 3.868619 12 C 3.742037 2.980908 6.412132 2.421872 1.458550 13 C 5.065591 2.381258 4.152927 2.433469 2.951303 14 C 3.921291 4.093942 6.409806 2.842855 5.066825 15 C 1.766445 4.158689 7.874812 3.047352 4.337060 16 C 5.270071 1.361533 3.602458 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552555 6.282432 10.028671 4.436423 5.691599 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043820 3.891664 6.169461 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188594 5.935269 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190164 5.228137 6.633410 25 C 7.157683 5.454479 6.714499 4.048694 2.101158 26 C 4.723068 8.749534 12.494548 6.593805 7.748158 27 C 4.999943 8.098447 11.140222 4.952855 6.723852 28 C 6.100916 10.027613 13.602966 7.517202 8.763909 29 C 6.319804 9.462956 12.364867 6.121716 7.869170 30 C 6.794745 10.355751 13.551148 7.320423 8.824509 31 C 8.222122 11.748179 14.813846 8.545968 10.059220 32 H 2.777827 2.337517 6.100901 3.316668 4.136328 33 H 3.336389 3.898429 7.469126 2.614737 2.077559 34 H 3.494545 2.318493 6.360157 3.368797 2.063774 35 H 4.399910 4.957090 6.961675 2.559201 5.236027 36 H 4.789101 3.900668 5.475132 3.133799 5.219712 37 H 3.803856 4.596724 7.096055 3.870724 5.975625 38 H 5.272804 4.631058 6.426118 0.978401 2.457003 39 H 6.527062 4.507280 4.507533 2.343997 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775310 5.486933 42 H 5.952694 3.520411 6.183570 4.903521 2.135514 43 H 2.455644 6.854538 11.166307 6.236316 6.769760 44 H 8.089641 6.457826 7.224920 4.645729 3.142791 45 H 4.451921 8.718809 12.727465 7.086837 7.985260 46 H 4.934440 7.488821 10.225071 4.035472 6.088556 47 H 6.797087 10.879870 14.592179 8.552191 9.659554 48 H 7.142883 9.942754 12.487387 6.276643 8.179961 6 7 8 9 10 6 N 0.000000 7 N 5.101403 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689616 12.667276 0.000000 10 C 3.249810 3.008337 4.536139 10.423473 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594122 2.448692 3.626180 10.459681 1.555469 13 C 4.698940 3.474846 4.471564 11.875828 1.542525 14 C 3.052688 5.432882 7.086078 10.151975 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579060 16 C 5.544693 4.371018 4.767815 12.973235 2.584760 17 C 5.536489 3.757054 4.790445 12.280730 2.561117 18 C 1.385126 6.021787 7.786339 6.883040 4.476116 19 C 6.879823 5.300514 5.331866 14.276553 3.879301 20 C 6.874025 4.792005 5.348437 13.640019 3.858987 21 C 6.070814 2.209495 1.328079 12.276168 3.633225 22 C 2.321378 6.534357 8.006443 7.792663 4.860395 23 C 7.429763 5.449906 5.579779 14.555913 4.346145 24 C 2.464456 6.721114 8.614936 5.408936 5.583241 25 C 6.411351 1.326979 1.359067 11.711047 4.165222 26 C 3.758704 7.884833 9.662368 4.843260 6.870381 27 C 2.843819 6.537462 8.613843 4.844121 5.649970 28 C 4.896259 8.738839 10.580885 3.518766 7.971294 29 C 4.232071 7.539974 9.628843 3.519030 6.942445 30 C 5.092866 8.590605 10.571762 2.595952 8.009749 31 C 6.490319 9.718419 11.702524 1.164495 9.328617 32 H 3.335617 5.005932 6.148949 10.970477 2.149311 33 H 2.967030 2.749255 4.169527 9.485253 2.168114 34 H 4.085666 3.319475 3.931720 11.152592 2.198919 35 H 2.834876 5.341141 7.232006 9.379005 2.853477 36 H 4.090502 5.570124 7.054977 11.121998 2.787635 37 H 3.281481 6.433138 8.042092 10.193235 3.518983 38 H 3.805243 1.944294 4.082358 9.748346 1.947732 39 H 5.318959 3.593276 5.007718 11.589303 2.725903 40 H 7.606483 6.136589 5.891276 15.110657 4.740153 41 H 7.619198 5.362931 5.929017 14.056151 4.728903 42 H 6.426108 3.239005 2.155242 12.889667 4.038683 43 H 3.364639 7.402652 8.758747 7.761487 5.882706 44 H 7.113784 2.106051 2.154526 11.860966 5.001761 45 H 4.121755 8.287886 9.905883 5.643001 7.159205 46 H 2.464442 5.817173 7.978961 5.660436 4.876772 47 H 5.861645 9.677296 11.439112 3.502133 8.946667 48 H 4.859225 7.683695 9.834878 3.502681 7.269024 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952269 4.305151 2.232443 19 C 4.455750 4.424706 2.458298 4.853790 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675482 6.175839 5.475025 22 C 3.934209 4.642372 6.243934 4.770238 2.452317 23 C 5.093896 5.107522 2.803675 5.201036 6.559837 24 C 4.962681 5.601885 7.088241 5.365009 3.598152 25 C 5.687583 3.498768 4.298586 6.632360 6.185607 26 C 6.197923 6.732945 8.383772 6.649150 4.749562 27 C 5.245095 5.861638 7.107503 5.410684 4.137964 28 C 7.392080 7.861379 9.489653 7.728633 5.999407 29 C 6.610349 7.126524 8.378405 6.688072 5.526366 30 C 7.576723 8.040699 9.494705 7.752539 6.331650 31 C 8.953670 9.362875 10.795441 9.062193 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835001 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752816 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161862 5.107987 3.433495 5.623607 6.488171 41 H 5.656369 5.730186 3.432541 5.424089 7.066326 42 H 5.137707 2.884434 3.975277 6.451728 5.662779 43 H 4.967903 5.528039 7.248565 5.805889 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385587 6.903107 8.649343 6.958120 4.881146 46 H 4.593941 5.274908 6.268550 4.647317 3.731636 47 H 8.330753 8.757200 10.470478 8.704751 6.895201 48 H 7.070957 7.560127 8.627211 7.013242 6.154647 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206846 2.430569 0.000000 21 C 3.832086 4.349218 6.861372 4.598543 5.043230 22 C 6.704293 7.352478 1.374921 8.056577 8.617561 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851921 1.474285 9.310771 9.222854 25 C 4.978085 4.408600 7.281945 5.662866 5.154002 26 C 9.169230 9.211017 2.517348 10.538372 10.579025 27 C 8.161735 7.638570 2.491415 9.467879 9.013005 28 C 10.367357 10.208173 3.789828 11.729592 11.589786 29 C 9.484256 8.808617 3.773571 10.773969 10.173602 30 C 10.516522 10.035364 4.287112 11.844532 11.413355 31 C 11.863857 11.254837 5.718553 13.177844 12.623712 32 H 2.750840 3.875604 4.322191 3.984618 4.844362 33 H 4.150746 4.513164 3.658513 5.485825 5.770673 34 H 2.899334 4.129722 4.835019 4.175125 5.123616 35 H 4.565862 3.870086 4.130808 5.586938 5.018537 36 H 3.364179 3.039684 5.372624 4.150025 3.879145 37 H 4.544974 4.663375 4.312738 5.510037 5.607843 38 H 4.046093 2.921242 4.972920 5.106103 4.246201 39 H 3.357206 1.083064 6.672782 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757398 4.831626 7.138666 4.449612 5.403052 43 H 7.626241 8.394175 2.219619 8.966839 9.645516 44 H 5.868389 4.968205 7.983513 6.453463 5.624226 45 H 9.290536 9.600114 2.749769 10.661790 10.942188 46 H 7.405704 6.685389 2.681141 8.666970 8.047788 47 H 11.295338 11.235312 4.663571 12.666276 12.615754 48 H 9.823637 8.890904 4.640233 11.059353 10.223381 21 22 23 24 25 21 C 0.000000 22 C 6.943382 0.000000 23 C 5.129816 8.900039 0.000000 24 C 7.838367 2.544364 9.852564 0.000000 25 C 2.099205 7.726606 5.714580 7.954450 0.000000 26 C 8.875967 3.033854 11.155522 1.407329 9.063050 27 C 8.001366 3.787499 9.818297 1.406721 7.761756 28 C 9.906670 4.420289 12.263366 2.432160 9.877593 29 C 9.128308 4.971502 11.055326 2.432748 8.693582 30 C 10.027847 5.233395 12.225440 2.812985 9.715174 31 C 11.249153 6.641118 13.498503 4.244442 10.784217 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880120 6.150094 4.678779 3.884431 34 H 2.655005 4.679449 5.113996 6.091717 4.152822 35 H 6.455660 4.891441 5.748317 4.940953 6.582762 36 H 6.208041 5.794529 4.341355 6.430628 6.653091 37 H 7.054627 4.629033 5.957214 5.383757 7.647087 38 H 3.702217 5.725636 5.152441 5.656190 3.169584 39 H 4.720125 7.344016 3.376327 7.484933 4.333933 40 H 5.113191 8.550850 2.165306 10.020335 6.412802 41 H 5.821034 9.491563 2.147126 9.899207 5.615813 42 H 1.080712 7.014867 5.213963 8.232228 3.158063 43 H 7.691066 1.079840 9.873246 2.951858 8.542322 44 H 3.144079 8.542264 6.316885 8.513568 1.081195 45 H 9.028807 2.735594 11.396886 2.167922 9.442999 46 H 7.408306 4.055291 8.919092 2.150477 7.064635 47 H 10.753165 5.077762 13.250774 3.414148 10.783645 48 H 9.452457 5.912825 11.209050 3.415005 8.791410 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753372 4.996695 6.856544 6.233022 7.070523 34 H 7.117473 6.553317 8.336171 7.858608 8.671312 35 H 6.285740 4.731304 7.230805 5.922852 7.081807 36 H 7.731102 6.403096 8.795959 7.649471 8.767246 37 H 6.553372 5.577554 7.656654 6.836386 7.786902 38 H 6.978567 5.313233 7.832455 6.386300 7.580591 39 H 8.873552 7.092497 9.763119 8.170063 9.456368 40 H 11.188960 10.286270 12.429134 11.619903 12.634275 41 H 11.280950 9.559426 12.219585 10.643042 11.935786 42 H 9.202437 8.555677 10.313746 9.739181 10.565346 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619016 8.171152 10.320206 8.979640 10.031952 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388702 3.254060 0.000000 34 H 10.032384 2.624854 1.777951 0.000000 35 H 8.326779 3.063759 4.292657 4.775905 0.000000 36 H 10.050962 2.499848 4.737043 4.549334 1.775347 37 H 9.100857 2.477794 4.869345 4.902252 1.773624 38 H 8.747133 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337894 4.556502 4.591380 3.577392 40 H 13.994427 4.506910 6.160132 4.655469 6.452713 41 H 13.083771 5.824426 6.625308 6.122560 5.582432 42 H 11.833102 4.954415 3.585636 2.555268 6.887908 43 H 6.648871 5.159641 4.729060 5.470222 5.943576 44 H 11.002458 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938991 7.127585 6.753811 46 H 4.603559 5.596206 4.531694 6.060920 3.866258 47 H 2.682171 8.978482 7.733179 9.167204 8.252438 48 H 2.681942 8.070510 6.732392 8.385647 6.132721 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204982 4.743477 2.432441 0.000000 40 H 4.946761 6.149014 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793019 2.499071 4.304686 42 H 6.468372 7.230145 4.530892 5.380097 4.748426 43 H 6.824782 5.582168 6.726582 8.406964 9.393178 44 H 7.344267 8.397224 3.696190 4.729221 7.238664 45 H 8.043404 6.772403 7.496452 9.374163 11.223465 46 H 5.569942 4.956261 4.421254 6.082922 9.538033 47 H 9.782927 8.574590 8.855629 10.817102 13.327637 48 H 7.892314 7.242848 6.477914 8.146329 11.963423 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538375 7.691187 0.000000 44 H 5.900961 4.174074 9.359442 0.000000 45 H 11.715392 9.233252 2.257575 10.081045 0.000000 46 H 8.547023 8.025159 4.805810 7.450743 4.302911 47 H 13.267593 11.113103 4.708484 11.232140 2.452896 48 H 10.589179 10.151825 6.355261 8.959645 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277421325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3223 2903. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000691 -0.000003340 -0.000002359 2 9 0.000000433 -0.000002879 -0.000000743 3 9 -0.000000061 0.000000835 -0.000000193 4 8 -0.000000261 0.000001514 0.000000667 5 7 -0.000000177 -0.000001310 0.000003278 6 7 0.000000195 -0.000000096 -0.000001507 7 7 -0.000000477 0.000000334 0.000004081 8 7 -0.000000431 -0.000001559 0.000005801 9 7 -0.000000442 0.000003459 0.000000008 10 6 -0.000000051 -0.000000057 0.000000074 11 6 0.000000284 -0.000000544 -0.000001844 12 6 0.000000069 -0.000001642 0.000001452 13 6 0.000000021 0.000000173 -0.000000013 14 6 0.000000201 0.000001142 -0.000003101 15 6 0.000000323 -0.000001087 -0.000001808 16 6 0.000000202 -0.000001214 -0.000000479 17 6 -0.000000246 0.000001822 0.000000399 18 6 0.000000280 -0.000001063 -0.000001657 19 6 0.000000163 -0.000001058 -0.000000502 20 6 -0.000000273 0.000002071 0.000000301 21 6 -0.000000264 -0.000002204 0.000004205 22 6 0.000000599 -0.000002764 -0.000002108 23 6 -0.000000100 0.000000596 -0.000000118 24 6 0.000000154 -0.000000095 -0.000001295 25 6 -0.000000651 0.000000044 0.000005610 26 6 0.000000291 -0.000000936 -0.000001507 27 6 -0.000000113 0.000001703 -0.000000744 28 6 0.000000156 0.000000007 -0.000001254 29 6 -0.000000236 0.000002621 -0.000000390 30 6 -0.000000171 0.000001744 -0.000000591 31 6 -0.000000337 0.000002700 -0.000000256 32 1 0.000000472 -0.000001611 -0.000002302 33 1 0.000000044 -0.000001639 0.000001541 34 1 0.000000257 -0.000002848 0.000000996 35 1 0.000000022 0.000002225 -0.000002704 36 1 0.000000165 0.000001514 -0.000003193 37 1 0.000000412 0.000000716 -0.000004475 38 1 -0.000000445 0.000001623 0.000001940 39 1 -0.000000451 0.000002941 0.000000687 40 1 0.000000365 -0.000002177 -0.000000849 41 1 -0.000000484 0.000003351 0.000000584 42 1 0.000000047 -0.000003599 0.000003812 43 1 0.000000735 -0.000003798 -0.000002295 44 1 -0.000000875 0.000001060 0.000006659 45 1 0.000000486 -0.000002319 -0.000001903 46 1 -0.000000239 0.000002345 -0.000000596 47 1 0.000000222 -0.000000692 -0.000001329 48 1 -0.000000503 0.000003988 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006659 RMS 0.000001813 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 0.000000021 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 21 104 DE= -2.77D-11 DEPred=-9.94D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00047 0.00241 0.00300 0.00344 0.00541 Eigenvalues --- 0.00708 0.00956 0.01410 0.01444 0.01480 Eigenvalues --- 0.01739 0.01759 0.01965 0.02006 0.02026 Eigenvalues --- 0.02081 0.02088 0.02106 0.02125 0.02133 Eigenvalues --- 0.02144 0.02157 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02284 0.02406 Eigenvalues --- 0.02446 0.02691 0.02930 0.03744 0.04731 Eigenvalues --- 0.04816 0.04927 0.05358 0.05504 0.05620 Eigenvalues --- 0.05626 0.05836 0.05933 0.06579 0.07272 Eigenvalues --- 0.07958 0.08251 0.08397 0.09420 0.12604 Eigenvalues --- 0.13941 0.14883 0.15583 0.15992 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16034 Eigenvalues --- 0.16059 0.16110 0.16118 0.16427 0.17161 Eigenvalues --- 0.17749 0.18810 0.19501 0.20348 0.21996 Eigenvalues --- 0.22446 0.22738 0.23066 0.23992 0.24023 Eigenvalues --- 0.24236 0.24392 0.24887 0.24977 0.25058 Eigenvalues --- 0.25102 0.25626 0.25785 0.26214 0.26475 Eigenvalues --- 0.28085 0.28352 0.28989 0.29416 0.30635 Eigenvalues --- 0.31590 0.32133 0.32806 0.34387 0.34442 Eigenvalues --- 0.34554 0.34676 0.34753 0.34877 0.35150 Eigenvalues --- 0.35396 0.35434 0.35465 0.35540 0.35623 Eigenvalues --- 0.35666 0.35695 0.35873 0.36050 0.36167 Eigenvalues --- 0.36250 0.40820 0.41236 0.41496 0.41704 Eigenvalues --- 0.42176 0.42701 0.44110 0.44403 0.45281 Eigenvalues --- 0.45663 0.46291 0.46356 0.46992 0.47126 Eigenvalues --- 0.47201 0.48231 0.48592 0.49507 0.50945 Eigenvalues --- 0.51311 0.53025 0.53722 0.55565 0.59759 Eigenvalues --- 0.61760 0.63509 1.25735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.09505014D-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: 0.66504 0.33496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 -0.00000 -0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54550 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 -0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 -0.00000 -0.00000 0.00000 0.00000 2.62404 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65590 -0.00000 -0.00000 0.00000 0.00000 2.65590 R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70506 -0.00000 -0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 -0.00000 -0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 -0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 0.00000 -0.00000 0.00000 0.00000 1.79307 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 -0.00000 -0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 -0.00000 0.00000 0.00000 1.85174 A18 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 -0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 -0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 0.00000 0.00000 0.00000 0.00000 2.14557 A28 2.10995 -0.00000 -0.00000 -0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 -0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 -0.00000 -0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11151 A50 2.12531 -0.00000 0.00000 -0.00000 0.00000 2.12531 A51 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A53 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A54 1.92917 0.00000 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2.11159 A73 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 A74 2.09646 0.00000 -0.00000 -0.00000 -0.00000 2.09646 A75 2.09268 0.00000 0.00000 -0.00000 0.00000 2.09268 A76 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A77 2.09275 0.00000 0.00000 -0.00000 0.00000 2.09275 A78 2.09230 0.00000 0.00000 -0.00000 0.00000 2.09230 A79 2.09861 -0.00000 -0.00000 0.00000 0.00000 2.09861 A80 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A81 2.08919 0.00000 -0.00000 0.00000 -0.00000 2.08919 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11227 0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00334 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D4 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D5 -2.79930 0.00000 -0.00000 -0.00000 -0.00000 -2.79930 D6 -0.72176 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.346745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779736 2.571921 2 9 0 -3.577714 -1.139371 1.743046 3 9 0 -7.049495 -1.127893 -1.420577 4 8 0 -0.882474 0.274259 -1.279843 5 7 0 -2.122203 2.064595 0.712252 6 7 0 1.551519 -1.020708 0.240347 7 7 0 -1.799303 2.770922 -0.407635 8 7 0 -3.447534 3.818517 0.734512 9 7 0 8.667946 0.997590 -1.656684 10 6 0 -1.573668 -0.217523 -0.146143 11 6 0 -0.893197 -1.575571 0.259529 12 6 0 -1.443140 0.809673 1.014596 13 6 0 -3.058500 -0.466906 -0.481499 14 6 0 -0.817703 -2.546640 -0.933200 15 6 0 0.479843 -1.401608 0.870019 16 6 0 -3.987539 -0.910939 0.464909 17 6 0 -3.547696 -0.259343 -1.777333 18 6 0 2.666005 -0.992333 1.062352 19 6 0 -5.327030 -1.140651 0.184134 20 6 0 -4.884638 -0.475756 -2.111485 21 6 0 -3.105100 2.705772 1.373521 22 6 0 2.426252 -1.373266 2.361512 23 6 0 -5.752016 -0.913007 -1.119122 24 6 0 3.961064 -0.571655 0.497226 25 6 0 -2.625349 3.807704 -0.347597 26 6 0 5.140643 -0.577323 1.264779 27 6 0 4.032755 -0.150730 -0.843126 28 6 0 6.350612 -0.175384 0.717303 29 6 0 5.237989 0.253178 -1.402082 30 6 0 6.408465 0.244202 -0.624154 31 6 0 7.654373 0.659506 -1.193630 32 1 0 -1.532751 -2.017325 1.027985 33 1 0 -0.384687 1.023923 1.175164 34 1 0 -1.874323 0.421573 1.936261 35 1 0 -0.168713 -2.145028 -1.712399 36 1 0 -1.810740 -2.717947 -1.355518 37 1 0 -0.414580 -3.508324 -0.604829 38 1 0 -1.072683 1.231624 -1.347246 39 1 0 -2.850941 0.074009 -2.536567 40 1 0 -6.007273 -1.483049 0.954147 41 1 0 -5.250565 -0.311571 -3.118364 42 1 0 -3.526918 2.336724 2.297540 43 1 0 3.115759 -1.435854 3.190196 44 1 0 -2.626831 4.576629 -1.107686 45 1 0 5.120054 -0.900980 2.299495 46 1 0 3.128120 -0.144059 -1.438728 47 1 0 7.251988 -0.185321 1.320012 48 1 0 5.279281 0.576217 -2.436534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466500 0.000000 3 F 8.798824 4.697010 0.000000 4 O 4.665472 4.289583 6.325977 0.000000 5 N 5.154491 3.666940 6.246530 2.951384 0.000000 6 N 2.575301 5.346140 8.760570 3.148371 4.820583 7 N 6.013150 4.804016 6.617501 2.799044 1.362831 8 N 7.242617 5.061101 6.487334 4.816525 2.198463 9 N 9.384204 12.887240 15.862262 9.585183 11.098544 10 C 3.910776 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742032 2.980909 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921294 4.093942 6.409805 2.842856 5.066825 15 C 1.766445 4.158691 7.874813 3.047351 4.337061 16 C 5.270072 1.361533 3.602457 3.753702 3.520576 17 C 6.310337 3.628832 3.625500 2.763265 3.691985 18 C 2.552554 6.282435 10.028671 4.436422 5.691601 19 C 6.573694 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043815 3.891663 6.169459 4.229972 1.347023 22 C 1.723889 6.040266 10.205595 5.188590 5.935267 23 C 7.539001 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662085 11.190164 5.228137 6.633415 25 C 7.157678 5.454479 6.714497 4.048695 2.101158 26 C 4.723067 8.749536 12.494547 6.593802 7.748157 27 C 4.999944 8.098453 11.140222 4.952859 6.723866 28 C 6.100916 10.027616 13.602965 7.517201 8.763911 29 C 6.319804 9.462962 12.364868 6.121720 7.869185 30 C 6.794745 10.355756 13.551148 7.320425 8.824517 31 C 8.222122 11.748184 14.813846 8.545971 10.059230 32 H 2.777828 2.337518 6.100902 3.316668 4.136328 33 H 3.336383 3.898430 7.469127 2.614737 2.077559 34 H 3.494540 2.318495 6.360158 3.368797 2.063774 35 H 4.399912 4.957090 6.961672 2.559201 5.236027 36 H 4.789103 3.900666 5.475130 3.133800 5.219712 37 H 3.803861 4.596724 7.096054 3.870724 5.975626 38 H 5.272800 4.631058 6.426117 0.978401 2.457003 39 H 6.527060 4.507281 4.507533 2.343996 3.879216 40 H 6.968395 2.577447 2.617571 5.860239 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952690 3.520409 6.183568 4.903520 2.135513 43 H 2.455644 6.854540 11.166308 6.236313 6.769756 44 H 8.089636 6.457825 7.224917 4.645729 3.142791 45 H 4.451920 8.718809 12.727464 7.086832 7.985253 46 H 4.934440 7.488828 10.225072 4.035480 6.088576 47 H 6.797086 10.879872 14.592178 8.552188 9.659552 48 H 7.142883 9.942761 12.487388 6.276650 8.179981 6 7 8 9 10 6 N 0.000000 7 N 5.101407 0.000000 8 N 6.975158 2.262437 0.000000 9 N 7.636477 10.689627 12.667292 0.000000 10 C 3.249811 3.008337 4.536138 10.423477 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594126 2.448692 3.626180 10.459690 1.555469 13 C 4.698940 3.474847 4.471563 11.875830 1.542525 14 C 3.052687 5.432883 7.086077 10.151972 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544695 4.371019 4.767813 12.973239 2.584760 17 C 5.536489 3.757054 4.790442 12.280730 2.561117 18 C 1.385126 6.021788 7.786341 6.883040 4.476116 19 C 6.879824 5.300514 5.331864 14.276555 3.879301 20 C 6.874024 4.792005 5.348434 13.640019 3.858987 21 C 6.070819 2.209495 1.328079 12.276182 3.633225 22 C 2.321378 6.534354 8.006441 7.792663 4.860394 23 C 7.429763 5.449906 5.579777 14.555914 4.346145 24 C 2.464456 6.721118 8.614943 5.408936 5.583242 25 C 6.411355 1.326979 1.359067 11.711062 4.165222 26 C 3.758704 7.884831 9.662368 4.843260 6.870380 27 C 2.843819 6.537477 8.613860 4.844121 5.649975 28 C 4.896259 8.738840 10.580889 3.518766 7.971294 29 C 4.232071 7.539989 9.628862 3.519030 6.942450 30 C 5.092866 8.590614 10.571774 2.595952 8.009752 31 C 6.490319 9.718429 11.702539 1.164495 9.328620 32 H 3.335617 5.005933 6.148948 10.970477 2.149311 33 H 2.967034 2.749254 4.169528 9.485263 2.168114 34 H 4.085669 3.319476 3.931720 11.152600 2.198919 35 H 2.834874 5.341142 7.232005 9.379002 2.853477 36 H 4.090500 5.570125 7.054976 11.121995 2.787635 37 H 3.281478 6.433138 8.042091 10.193229 3.518983 38 H 3.805244 1.944295 4.082358 9.748352 1.947732 39 H 5.318958 3.593276 5.007716 11.589303 2.725903 40 H 7.606485 6.136589 5.891273 15.110660 4.740153 41 H 7.619197 5.362930 5.929013 14.056150 4.728903 42 H 6.426112 3.239005 2.155242 12.889681 4.038682 43 H 3.364639 7.402647 8.758744 7.761486 5.882704 44 H 7.113788 2.106051 2.154526 11.860982 5.001761 45 H 4.121755 8.287878 9.905876 5.643001 7.159201 46 H 2.464443 5.817195 7.978985 5.660436 4.876780 47 H 5.861646 9.677293 11.439112 3.502133 8.946666 48 H 4.859225 7.683717 9.834904 3.502681 7.269031 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090388 0.000000 15 C 1.512680 2.934029 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831198 4.512468 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487157 5.952269 4.305150 2.232443 19 C 4.455751 4.424707 2.458298 4.853789 5.853060 20 C 4.771048 4.823756 2.447797 4.713478 6.206789 21 C 4.946048 2.546788 3.675480 6.175838 5.475025 22 C 3.934209 4.642370 6.243934 4.770239 2.452317 23 C 5.093897 5.107522 2.803675 5.201035 6.559838 24 C 4.962681 5.601889 7.088241 5.365008 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732945 8.383772 6.649151 4.749561 27 C 5.245095 5.861649 7.107506 5.410679 4.137964 28 C 7.392081 7.861380 9.489653 7.728633 5.999407 29 C 6.610350 7.126536 8.378409 6.688067 5.526366 30 C 7.576723 8.040706 9.494707 7.752536 6.331651 31 C 8.953670 9.362882 10.795444 9.062190 7.744723 32 H 1.093024 2.828449 2.647689 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162745 35 H 2.176617 4.217929 3.561191 1.090703 2.764450 36 H 2.180662 4.265756 2.718088 1.092621 3.454350 37 H 2.170651 4.724994 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809426 3.776309 39 H 3.791046 3.890227 2.135176 3.684107 4.987625 40 H 5.161863 5.107987 3.433495 5.623606 6.488173 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975275 6.451726 5.662780 43 H 4.967902 5.528036 7.248564 5.805891 3.511758 44 H 6.536384 4.482763 5.100558 7.351486 7.021542 45 H 6.385587 6.903102 8.649341 6.958123 4.881146 46 H 4.593941 5.274924 6.268556 4.647308 3.731637 47 H 8.330753 8.757199 10.470477 8.704752 6.895200 48 H 7.070957 7.560142 8.627216 7.013235 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680809 6.871038 0.000000 19 C 1.387746 2.791073 8.042504 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349216 6.861375 4.598542 5.043227 22 C 6.704294 7.352477 1.374921 8.056579 8.617560 23 C 2.371188 2.391557 8.696447 1.389572 1.388639 24 C 7.955907 7.851920 1.474285 9.310772 9.222854 25 C 4.978084 4.408598 7.281947 5.662865 5.154000 26 C 9.169230 9.211015 2.517348 10.538373 10.579023 27 C 8.161739 7.638572 2.491415 9.467882 9.013006 28 C 10.367358 10.208172 3.789828 11.729593 11.589785 29 C 9.484260 8.808618 3.773571 10.773972 10.173602 30 C 10.516525 10.035364 4.287112 11.844534 11.413355 31 C 11.863860 11.254837 5.718553 13.177847 12.623711 32 H 2.750842 3.875606 4.322191 3.984620 4.844364 33 H 4.150747 4.513163 3.658515 5.485826 5.770673 34 H 2.899335 4.129723 4.835021 4.175126 5.123617 35 H 4.565860 3.870084 4.130807 5.586936 5.018535 36 H 3.364177 3.039684 5.372623 4.150022 3.879144 37 H 4.544973 4.663375 4.312737 5.510036 5.607843 38 H 4.046092 2.921241 4.972920 5.106103 4.246199 39 H 3.357206 1.083064 6.672780 3.874098 2.149153 40 H 2.155456 3.874011 8.687822 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831624 7.138670 4.449610 5.403050 43 H 7.626241 8.394174 2.219619 8.966841 9.645515 44 H 5.868388 4.968203 7.983515 6.453462 5.624224 45 H 9.290535 9.600110 2.749768 10.661790 10.942186 46 H 7.405710 6.685392 2.681141 8.666974 8.047790 47 H 11.295339 11.235310 4.663571 12.666276 12.615752 48 H 9.823642 8.890907 4.640233 11.059357 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129814 8.900040 0.000000 24 C 7.838374 2.544364 9.852564 0.000000 25 C 2.099205 7.726603 5.714578 7.954455 0.000000 26 C 8.875968 3.033853 11.155522 1.407329 9.063048 27 C 8.001381 3.787499 9.818298 1.406721 7.761772 28 C 9.906674 4.420289 12.263366 2.432160 9.877595 29 C 9.128326 4.971502 11.055327 2.432748 8.693600 30 C 10.027859 5.233395 12.225441 2.812985 9.715186 31 C 11.249166 6.641118 13.498504 4.244442 10.784230 32 H 4.989922 4.226914 4.861253 5.705582 6.084157 33 H 3.204467 3.880117 6.150095 4.678784 3.884432 34 H 2.655005 4.679448 5.113997 6.091722 4.152822 35 H 6.455659 4.891442 5.748315 4.940952 6.582763 36 H 6.208039 5.794530 4.341353 6.430627 6.653091 37 H 7.054626 4.629036 5.957213 5.383754 7.647087 38 H 3.702216 5.725633 5.152440 5.656192 3.169584 39 H 4.720123 7.344014 3.376327 7.484932 4.333931 40 H 5.113189 8.550852 2.165306 10.020338 6.412801 41 H 5.821032 9.491562 2.147126 9.899205 5.615811 42 H 1.080712 7.014866 5.213961 8.232234 3.158063 43 H 7.691063 1.079840 9.873247 2.951858 8.542318 44 H 3.144079 8.542261 6.316883 8.513573 1.081195 45 H 9.028801 2.735593 11.396885 2.167921 9.442991 46 H 7.408327 4.055292 8.919094 2.150477 7.064659 47 H 10.753165 5.077762 13.250773 3.414148 10.783643 48 H 9.452480 5.912825 11.209053 3.415005 8.791436 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753371 4.996708 6.856546 6.233035 7.070531 34 H 7.117473 6.553327 8.336173 7.858618 8.671318 35 H 6.285741 4.731299 7.230805 5.922847 7.081805 36 H 7.731103 6.403092 8.795959 7.649467 8.767243 37 H 6.553373 5.577545 7.656654 6.836377 7.786897 38 H 6.978565 5.313241 7.832454 6.386309 7.580596 39 H 8.873549 7.092497 9.763117 8.170064 9.456368 40 H 11.188961 10.286274 12.429136 11.619906 12.634278 41 H 11.280947 9.559425 12.219583 10.643042 11.935784 42 H 9.202438 8.555692 10.313750 9.739197 10.565357 43 H 2.923091 4.331294 4.262424 5.333452 5.311663 44 H 9.619015 8.171168 10.320208 8.979659 10.031963 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388711 3.254059 0.000000 34 H 10.032392 2.624854 1.777951 0.000000 35 H 8.326777 3.063759 4.292658 4.775905 0.000000 36 H 10.050959 2.499848 4.737043 4.549334 1.775347 37 H 9.100852 2.477795 4.869346 4.902252 1.773623 38 H 8.747138 4.050809 2.622791 3.475662 3.514580 39 H 10.606975 4.337896 4.556501 4.591381 3.577391 40 H 13.994430 4.506912 6.160133 4.655471 6.452711 41 H 13.083770 5.824428 6.625308 6.122561 5.582430 42 H 11.833115 4.954413 3.585637 2.555268 6.887906 43 H 6.648871 5.159642 4.729056 5.470220 5.943578 44 H 11.002472 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864603 5.938984 7.127580 6.753814 46 H 4.603559 5.596205 4.531713 6.060934 3.866249 47 H 2.682171 8.978482 7.733178 9.167204 8.252440 48 H 2.681942 8.070510 6.732409 8.385661 6.132713 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017948 4.842663 0.000000 39 H 3.204983 4.743477 2.432439 0.000000 40 H 4.946758 6.149013 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468369 7.230144 4.530892 5.380095 4.748424 43 H 6.824783 5.582171 6.726578 8.406962 9.393181 44 H 7.344268 8.397224 3.696190 4.729219 7.238663 45 H 8.043407 6.772408 7.496446 9.374159 11.223465 46 H 5.569934 4.956248 4.421269 6.082925 9.538037 47 H 9.782929 8.574591 8.855627 10.817098 13.327638 48 H 7.892307 7.242836 6.477928 8.146332 11.963427 41 42 43 44 45 41 H 0.000000 42 H 6.270283 0.000000 43 H 10.538373 7.691185 0.000000 44 H 5.900958 4.174074 9.359437 0.000000 45 H 11.715389 9.233247 2.257573 10.081036 0.000000 46 H 8.547023 8.025180 4.805811 7.450767 4.302911 47 H 13.267590 11.113104 4.708483 11.232138 2.452896 48 H 10.589179 10.151846 6.355261 8.959672 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2276464176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000686 -0.000003352 -0.000002297 2 9 0.000000465 -0.000002874 -0.000000742 3 9 -0.000000104 0.000000822 -0.000000202 4 8 -0.000000229 0.000001536 0.000000637 5 7 -0.000000316 -0.000001397 0.000003487 6 7 0.000000193 -0.000000120 -0.000001464 7 7 -0.000000330 0.000000441 0.000003710 8 7 -0.000000283 -0.000001780 0.000005828 9 7 -0.000000484 0.000003457 0.000000028 10 6 -0.000000067 -0.000000113 0.000000055 11 6 0.000000193 -0.000000486 -0.000001849 12 6 0.000000141 -0.000001789 0.000001432 13 6 -0.000000057 0.000000192 -0.000000007 14 6 0.000000203 0.000001118 -0.000003126 15 6 0.000000453 -0.000001046 -0.000001885 16 6 0.000000262 -0.000001180 -0.000000531 17 6 -0.000000221 0.000001805 0.000000450 18 6 0.000000146 -0.000001042 -0.000001699 19 6 0.000000186 -0.000001067 -0.000000437 20 6 -0.000000230 0.000002086 0.000000276 21 6 -0.000000435 -0.000001945 0.000004242 22 6 0.000000603 -0.000002814 -0.000002064 23 6 -0.000000118 0.000000615 -0.000000151 24 6 0.000000147 -0.000000096 -0.000001292 25 6 -0.000000766 0.000000094 0.000005760 26 6 0.000000362 -0.000000942 -0.000001462 27 6 -0.000000119 0.000001728 -0.000000823 28 6 0.000000166 -0.000000011 -0.000001232 29 6 -0.000000219 0.000002632 -0.000000379 30 6 -0.000000214 0.000001749 -0.000000605 31 6 -0.000000268 0.000002710 -0.000000290 32 1 0.000000459 -0.000001615 -0.000002293 33 1 0.000000058 -0.000001605 0.000001552 34 1 0.000000231 -0.000002854 0.000001011 35 1 0.000000016 0.000002229 -0.000002689 36 1 0.000000179 0.000001517 -0.000003181 37 1 0.000000408 0.000000722 -0.000004467 38 1 -0.000000427 0.000001642 0.000001949 39 1 -0.000000467 0.000002920 0.000000703 40 1 0.000000356 -0.000002178 -0.000000841 41 1 -0.000000500 0.000003347 0.000000576 42 1 0.000000082 -0.000003602 0.000003757 43 1 0.000000732 -0.000003805 -0.000002300 44 1 -0.000000850 0.000001020 0.000006656 45 1 0.000000502 -0.000002328 -0.000001918 46 1 -0.000000241 0.000002357 -0.000000575 47 1 0.000000226 -0.000000706 -0.000001332 48 1 -0.000000511 0.000004006 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006656 RMS 0.000001815 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 0.000000041 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -6.37D-12 DEPred=-2.35D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00053 0.00241 0.00290 0.00335 0.00542 Eigenvalues --- 0.00711 0.00957 0.01408 0.01442 0.01484 Eigenvalues --- 0.01733 0.01760 0.01966 0.02006 0.02026 Eigenvalues --- 0.02081 0.02088 0.02106 0.02126 0.02134 Eigenvalues --- 0.02144 0.02157 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02227 0.02236 0.02284 0.02405 Eigenvalues --- 0.02446 0.02688 0.02932 0.03750 0.04655 Eigenvalues --- 0.04812 0.04918 0.05343 0.05503 0.05586 Eigenvalues --- 0.05622 0.05825 0.05925 0.06578 0.07261 Eigenvalues --- 0.07955 0.08248 0.08394 0.09418 0.12546 Eigenvalues --- 0.13926 0.14819 0.15520 0.15991 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16033 Eigenvalues --- 0.16065 0.16109 0.16112 0.16442 0.17160 Eigenvalues --- 0.17729 0.18758 0.19438 0.20329 0.21990 Eigenvalues --- 0.22442 0.22729 0.23047 0.23987 0.24014 Eigenvalues --- 0.24233 0.24389 0.24888 0.24967 0.25025 Eigenvalues --- 0.25099 0.25625 0.25785 0.26221 0.26484 Eigenvalues --- 0.28053 0.28340 0.28955 0.29414 0.30597 Eigenvalues --- 0.31458 0.32130 0.33148 0.34394 0.34444 Eigenvalues --- 0.34554 0.34676 0.34757 0.34874 0.35155 Eigenvalues --- 0.35406 0.35434 0.35472 0.35540 0.35618 Eigenvalues --- 0.35664 0.35689 0.35884 0.36047 0.36214 Eigenvalues --- 0.36287 0.40783 0.41146 0.41459 0.41734 Eigenvalues --- 0.42187 0.42714 0.44141 0.44432 0.45324 Eigenvalues --- 0.45628 0.46294 0.46356 0.46973 0.47130 Eigenvalues --- 0.47198 0.48233 0.48703 0.49440 0.51017 Eigenvalues --- 0.51302 0.53018 0.53711 0.55583 0.59734 Eigenvalues --- 0.62035 0.63449 1.25683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.21800147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55915 0.44085 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 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 -0.00000 0.00000 2.54973 R5 2.67573 0.00000 0.00000 -0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 0.00000 -0.00000 0.00000 0.00000 2.57538 R8 2.75626 0.00000 -0.00000 0.00000 0.00000 2.75626 R9 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R10 2.45669 -0.00000 -0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 -0.00000 -0.00000 -0.00000 -0.00000 2.97108 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.675055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779744 2.571919 2 9 0 -3.577713 -1.139367 1.743048 3 9 0 -7.049497 -1.127890 -1.420570 4 8 0 -0.882475 0.274255 -1.279847 5 7 0 -2.122199 2.064594 0.712248 6 7 0 1.551518 -1.020710 0.240347 7 7 0 -1.799300 2.770919 -0.407641 8 7 0 -3.447527 3.818518 0.734509 9 7 0 8.667942 0.997601 -1.656679 10 6 0 -1.573667 -0.217526 -0.146145 11 6 0 -0.893198 -1.575573 0.259528 12 6 0 -1.443137 0.809672 1.014592 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817705 -2.546643 -0.933201 15 6 0 0.479842 -1.401611 0.870018 16 6 0 -3.987538 -0.910936 0.464911 17 6 0 -3.547698 -0.259345 -1.777333 18 6 0 2.666004 -0.992336 1.062351 19 6 0 -5.327031 -1.140647 0.184139 20 6 0 -4.884641 -0.475757 -2.111483 21 6 0 -3.105093 2.705774 1.373519 22 6 0 2.426251 -1.373272 2.361511 23 6 0 -5.752018 -0.913005 -1.119117 24 6 0 3.961063 -0.571656 0.497227 25 6 0 -2.625345 3.807703 -0.347602 26 6 0 5.140642 -0.577327 1.264779 27 6 0 4.032753 -0.150723 -0.843123 28 6 0 6.350611 -0.175385 0.717304 29 6 0 5.237986 0.253188 -1.402078 30 6 0 6.408463 0.244208 -0.624150 31 6 0 7.654371 0.659515 -1.193625 32 1 0 -1.532752 -2.017326 1.027984 33 1 0 -0.384683 1.023921 1.175158 34 1 0 -1.874319 0.421574 1.936259 35 1 0 -0.168713 -2.145032 -1.712400 36 1 0 -1.810742 -2.717950 -1.355519 37 1 0 -0.414583 -3.508328 -0.604828 38 1 0 -1.072682 1.231619 -1.347250 39 1 0 -2.850943 0.074004 -2.536568 40 1 0 -6.007273 -1.483042 0.954153 41 1 0 -5.250569 -0.311574 -3.118362 42 1 0 -3.526910 2.336728 2.297539 43 1 0 3.115758 -1.435862 3.190194 44 1 0 -2.626827 4.576627 -1.107692 45 1 0 5.120054 -0.900989 2.299494 46 1 0 3.128117 -0.144049 -1.438724 47 1 0 7.251987 -0.185325 1.320012 48 1 0 5.279277 0.576232 -2.436529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154494 3.666938 6.246530 2.951385 0.000000 6 N 2.575302 5.346138 8.760571 3.148371 4.820580 7 N 6.013154 4.804014 6.617500 2.799044 1.362831 8 N 7.242619 5.061099 6.487335 4.816526 2.198463 9 N 9.384204 12.887235 15.862262 9.585181 11.098533 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098020 6.397122 2.406585 3.868620 12 C 3.742035 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093944 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270071 1.361533 3.602458 3.753702 3.520575 17 C 6.310338 3.628832 3.625500 2.763265 3.691985 18 C 2.552554 6.282433 10.028671 4.436423 5.691598 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452813 4.123814 2.364158 4.155895 4.696586 21 C 6.043817 3.891662 6.169460 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188593 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190165 5.228137 6.633410 25 C 7.157682 5.454477 6.714497 4.048695 2.101158 26 C 4.723068 8.749533 12.494547 6.593804 7.748154 27 C 4.999944 8.098449 11.140223 4.952857 6.723856 28 C 6.100916 10.027613 13.602966 7.517201 8.763906 29 C 6.319804 9.462958 12.364868 6.121718 7.869174 30 C 6.794745 10.355752 13.551148 7.320424 8.824509 31 C 8.222122 11.748179 14.813847 8.545969 10.059220 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336388 3.898430 7.469127 2.614736 2.077559 34 H 3.494541 2.318495 6.360158 3.368797 2.063774 35 H 4.399911 4.957092 6.961676 2.559201 5.236027 36 H 4.789102 3.900670 5.475133 3.133799 5.219712 37 H 3.803858 4.596726 7.096056 3.870724 5.975626 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507281 4.507533 2.343996 3.879217 40 H 6.968393 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952691 3.520408 6.183570 4.903521 2.135513 43 H 2.455644 6.854538 11.166307 6.236316 6.769757 44 H 8.089640 6.457824 7.224917 4.645730 3.142791 45 H 4.451920 8.718807 12.727464 7.086835 7.985253 46 H 4.934440 7.488824 10.225073 4.035476 6.088563 47 H 6.797086 10.879869 14.592178 8.552190 9.659548 48 H 7.142883 9.942756 12.487389 6.276646 8.179967 6 7 8 9 10 6 N 0.000000 7 N 5.101404 0.000000 8 N 6.975154 2.262437 0.000000 9 N 7.636477 10.689618 12.667278 0.000000 10 C 3.249810 3.008337 4.536138 10.423474 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594121 2.448692 3.626180 10.459681 1.555469 13 C 4.698940 3.474846 4.471563 11.875828 1.542525 14 C 3.052688 5.432883 7.086078 10.151975 2.572105 15 C 1.300024 4.923100 6.533937 8.898618 2.579059 16 C 5.544693 4.371018 4.767812 12.973236 2.584760 17 C 5.536489 3.757054 4.790444 12.280730 2.561117 18 C 1.385126 6.021786 7.786338 6.883040 4.476115 19 C 6.879824 5.300513 5.331863 14.276554 3.879301 20 C 6.874025 4.792005 5.348436 13.640020 3.858987 21 C 6.070814 2.209495 1.328079 12.276169 3.633225 22 C 2.321378 6.534356 8.006440 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555914 4.346145 24 C 2.464456 6.721115 8.614936 5.408936 5.583241 25 C 6.411352 1.326979 1.359067 11.711050 4.165222 26 C 3.758704 7.884830 9.662364 4.843260 6.870379 27 C 2.843819 6.537468 8.613848 4.844121 5.649972 28 C 4.896259 8.738837 10.580882 3.518766 7.971293 29 C 4.232071 7.539979 9.628848 3.519030 6.942446 30 C 5.092866 8.590606 10.571763 2.595952 8.009749 31 C 6.490319 9.718420 11.702526 1.164495 9.328617 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967029 2.749255 4.169527 9.485252 2.168114 34 H 4.085664 3.319476 3.931720 11.152590 2.198919 35 H 2.834875 5.341141 7.232006 9.379005 2.853477 36 H 4.090502 5.570125 7.054977 11.121998 2.787635 37 H 3.281481 6.433138 8.042092 10.193235 3.518983 38 H 3.805243 1.944295 4.082359 9.748347 1.947732 39 H 5.318959 3.593277 5.007719 11.589304 2.725903 40 H 7.606484 6.136588 5.891272 15.110658 4.740153 41 H 7.619198 5.362930 5.929016 14.056152 4.728903 42 H 6.426107 3.239005 2.155242 12.889667 4.038683 43 H 3.364639 7.402650 8.758744 7.761486 5.882705 44 H 7.113786 2.106051 2.154526 11.860970 5.001761 45 H 4.121755 8.287880 9.905875 5.643001 7.159202 46 H 2.464443 5.817183 7.978970 5.660436 4.876775 47 H 5.861646 9.677291 11.439107 3.502133 8.946665 48 H 4.859225 7.683703 9.834887 3.502681 7.269027 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171572 3.120356 1.398558 3.831201 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455751 4.424707 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546789 3.675481 6.175839 5.475024 22 C 3.934209 4.642370 6.243933 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601884 7.088241 5.365009 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732941 8.383771 6.649152 4.749561 27 C 5.245095 5.861640 7.107504 5.410682 4.137964 28 C 7.392081 7.861375 9.489652 7.728634 5.999407 29 C 6.610350 7.126526 8.378407 6.688071 5.526366 30 C 7.576723 8.040699 9.494705 7.752539 6.331651 31 C 8.953670 9.362874 10.795442 9.062193 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162743 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718090 1.092621 3.454350 37 H 2.170651 4.724993 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967902 5.528036 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385587 6.903101 8.649341 6.958123 4.881146 46 H 4.593941 5.274913 6.268553 4.647314 3.731637 47 H 8.330753 8.757196 10.470477 8.704753 6.895200 48 H 7.070957 7.560131 8.627214 7.013240 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349218 6.861371 4.598542 5.043229 22 C 6.704293 7.352478 1.374921 8.056577 8.617560 23 C 2.371189 2.391557 8.696446 1.389572 1.388639 24 C 7.955905 7.851920 1.474285 9.310771 9.222854 25 C 4.978083 4.408599 7.281945 5.662864 5.154001 26 C 9.169229 9.211015 2.517348 10.538372 10.579024 27 C 8.161737 7.638572 2.491415 9.467880 9.013006 28 C 10.367356 10.208172 3.789828 11.729591 11.589786 29 C 9.484257 8.808618 3.773571 10.773971 10.173603 30 C 10.516523 10.035364 4.287112 11.844533 11.413356 31 C 11.863857 11.254837 5.718553 13.177845 12.623712 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513163 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835016 4.175126 5.123617 35 H 4.565863 3.870086 4.130808 5.586939 5.018537 36 H 3.364180 3.039684 5.372624 4.150026 3.879145 37 H 4.544975 4.663375 4.312739 5.510038 5.607843 38 H 4.046092 2.921241 4.972920 5.106102 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831626 7.138664 4.449610 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868387 4.968204 7.983514 6.453460 5.624224 45 H 9.290534 9.600112 2.749769 10.661789 10.942187 46 H 7.405707 6.685391 2.681141 8.666973 8.047790 47 H 11.295337 11.235311 4.663571 12.666275 12.615753 48 H 9.823639 8.890906 4.640233 11.059355 10.223383 21 22 23 24 25 21 C 0.000000 22 C 6.943379 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838367 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714578 7.954451 0.000000 26 C 8.875963 3.033853 11.155522 1.407329 9.063046 27 C 8.001370 3.787499 9.818298 1.406721 7.761761 28 C 9.906667 4.420289 12.263366 2.432160 9.877591 29 C 9.128313 4.971502 11.055327 2.432748 8.693588 30 C 10.027848 5.233395 12.225441 2.812985 9.715176 31 C 11.249154 6.641118 13.498504 4.244442 10.784219 32 H 4.989922 4.226914 4.861252 5.705582 6.084157 33 H 3.204467 3.880118 6.150095 4.678778 3.884432 34 H 2.655006 4.679445 5.113997 6.091715 4.152822 35 H 6.455660 4.891442 5.748318 4.940953 6.582763 36 H 6.208041 5.794530 4.341356 6.430628 6.653091 37 H 7.054627 4.629035 5.957214 5.383758 7.647087 38 H 3.702217 5.725636 5.152440 5.656190 3.169584 39 H 4.720126 7.344016 3.376327 7.484933 4.333933 40 H 5.113188 8.550850 2.165306 10.020336 6.412799 41 H 5.821034 9.491563 2.147126 9.899206 5.615812 42 H 1.080712 7.014864 5.213962 8.232226 3.158063 43 H 7.691063 1.079840 9.873246 2.951858 8.542320 44 H 3.144079 8.542263 6.316882 8.513570 1.081195 45 H 9.028799 2.735594 11.396885 2.167922 9.442992 46 H 7.408314 4.055291 8.919094 2.150477 7.064645 47 H 10.753159 5.077762 13.250773 3.414148 10.783640 48 H 9.452464 5.912825 11.209052 3.415005 8.791420 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794282 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753367 4.996697 6.856540 6.233024 7.070522 34 H 7.117468 6.553318 8.336167 7.858608 8.671310 35 H 6.285742 4.731303 7.230806 5.922851 7.081807 36 H 7.731104 6.403095 8.795960 7.649470 8.767246 37 H 6.553375 5.577552 7.656656 6.836384 7.786902 38 H 6.978566 5.313236 7.832454 6.386303 7.580592 39 H 8.873551 7.092498 9.763118 8.170064 9.456368 40 H 11.188959 10.286272 12.429134 11.619905 12.634276 41 H 11.280949 9.559426 12.219585 10.643043 11.935786 42 H 9.202432 8.555680 10.313742 9.739184 10.565346 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619014 8.171158 10.320204 8.979647 10.031955 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388701 3.254060 0.000000 34 H 10.032383 2.624855 1.777951 0.000000 35 H 8.326779 3.063759 4.292657 4.775905 0.000000 36 H 10.050962 2.499848 4.737042 4.549335 1.775347 37 H 9.100857 2.477794 4.869345 4.902252 1.773624 38 H 8.747134 4.050809 2.622790 3.475662 3.514580 39 H 10.606976 4.337894 4.556501 4.591381 3.577392 40 H 13.994428 4.506911 6.160133 4.655470 6.452714 41 H 13.083772 5.824426 6.625308 6.122561 5.582432 42 H 11.833102 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729058 5.470218 5.943577 44 H 11.002462 7.017003 4.781248 5.205417 7.182527 45 H 4.589097 6.864603 5.938984 7.127577 6.753813 46 H 4.603559 5.596206 4.531699 6.060924 3.866255 47 H 2.682171 8.978482 7.733174 9.167199 8.252440 48 H 2.681942 8.070510 6.732395 8.385649 6.132719 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743476 2.432440 0.000000 40 H 4.946762 6.149015 6.084080 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530893 5.380097 4.748424 43 H 6.824783 5.582170 6.726581 8.406963 9.393178 44 H 7.344267 8.397225 3.696191 4.729221 7.238661 45 H 8.043407 6.772407 7.496449 9.374161 11.223463 46 H 5.569939 4.956256 4.421261 6.082925 9.538035 47 H 9.782929 8.574593 8.855627 10.817100 13.327636 48 H 7.892312 7.242844 6.477920 8.146332 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270286 0.000000 43 H 10.538374 7.691183 0.000000 44 H 5.900959 4.174074 9.359440 0.000000 45 H 11.715391 9.233244 2.257574 10.081039 0.000000 46 H 8.547024 8.025166 4.805811 7.450754 4.302911 47 H 13.267592 11.113097 4.708483 11.232136 2.452896 48 H 10.589180 10.151831 6.355261 8.959656 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277802291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 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 0.000000684 -0.000003313 -0.000002419 2 9 0.000000450 -0.000002866 -0.000000799 3 9 -0.000000080 0.000000825 -0.000000203 4 8 -0.000000257 0.000001592 0.000000648 5 7 -0.000000177 -0.000001205 0.000003132 6 7 0.000000153 -0.000000118 -0.000001497 7 7 -0.000000564 0.000000184 0.000004288 8 7 -0.000000588 -0.000001375 0.000005819 9 7 -0.000000385 0.000003483 -0.000000018 10 6 -0.000000035 -0.000000033 0.000000128 11 6 0.000000292 -0.000000508 -0.000001818 12 6 0.000000008 -0.000001506 0.000001445 13 6 -0.000000010 0.000000155 0.000000019 14 6 0.000000209 0.000001101 -0.000003107 15 6 0.000000278 -0.000001120 -0.000001794 16 6 0.000000203 -0.000001228 -0.000000441 17 6 -0.000000262 0.000001819 0.000000386 18 6 0.000000374 -0.000001032 -0.000001614 19 6 0.000000188 -0.000001054 -0.000000509 20 6 -0.000000309 0.000002063 0.000000306 21 6 -0.000000042 -0.000002479 0.000004208 22 6 0.000000580 -0.000002795 -0.000002097 23 6 -0.000000047 0.000000619 -0.000000123 24 6 0.000000166 -0.000000090 -0.000001296 25 6 -0.000000508 -0.000000017 0.000005516 26 6 0.000000302 -0.000000930 -0.000001499 27 6 -0.000000115 0.000001701 -0.000000755 28 6 0.000000137 -0.000000008 -0.000001236 29 6 -0.000000220 0.000002620 -0.000000385 30 6 -0.000000103 0.000001771 -0.000000639 31 6 -0.000000472 0.000002651 -0.000000199 32 1 0.000000462 -0.000001607 -0.000002308 33 1 0.000000004 -0.000001654 0.000001542 34 1 0.000000257 -0.000002865 0.000000994 35 1 0.000000022 0.000002232 -0.000002708 36 1 0.000000163 0.000001514 -0.000003191 37 1 0.000000407 0.000000723 -0.000004477 38 1 -0.000000414 0.000001595 0.000001919 39 1 -0.000000455 0.000002934 0.000000694 40 1 0.000000370 -0.000002178 -0.000000847 41 1 -0.000000483 0.000003351 0.000000589 42 1 0.000000002 -0.000003593 0.000003846 43 1 0.000000736 -0.000003797 -0.000002306 44 1 -0.000000890 0.000001104 0.000006635 45 1 0.000000498 -0.000002312 -0.000001924 46 1 -0.000000237 0.000002352 -0.000000595 47 1 0.000000220 -0.000000697 -0.000001325 48 1 -0.000000513 0.000003990 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001813 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 0.000000024 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 3.32D-11 DEPred=-1.68D-12 R=-1.98D+01 Trust test=-1.98D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00047 0.00241 0.00302 0.00339 0.00537 Eigenvalues --- 0.00710 0.00958 0.01411 0.01443 0.01481 Eigenvalues --- 0.01740 0.01759 0.01968 0.02006 0.02027 Eigenvalues --- 0.02081 0.02088 0.02106 0.02126 0.02133 Eigenvalues --- 0.02144 0.02158 0.02162 0.02169 0.02192 Eigenvalues --- 0.02201 0.02227 0.02237 0.02284 0.02406 Eigenvalues --- 0.02446 0.02686 0.02933 0.03751 0.04720 Eigenvalues --- 0.04812 0.04929 0.05354 0.05504 0.05614 Eigenvalues --- 0.05622 0.05835 0.05911 0.06576 0.07248 Eigenvalues --- 0.07943 0.08258 0.08389 0.09418 0.12585 Eigenvalues --- 0.13970 0.14852 0.15574 0.15992 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16034 Eigenvalues --- 0.16059 0.16109 0.16117 0.16433 0.17166 Eigenvalues --- 0.17756 0.18823 0.19514 0.20307 0.21995 Eigenvalues --- 0.22446 0.22737 0.23072 0.23992 0.24022 Eigenvalues --- 0.24243 0.24388 0.24889 0.24979 0.25051 Eigenvalues --- 0.25098 0.25626 0.25787 0.26235 0.26490 Eigenvalues --- 0.28023 0.28344 0.29002 0.29371 0.30705 Eigenvalues --- 0.31563 0.32143 0.33183 0.34397 0.34443 Eigenvalues --- 0.34555 0.34680 0.34758 0.34882 0.35153 Eigenvalues --- 0.35412 0.35434 0.35470 0.35540 0.35619 Eigenvalues --- 0.35664 0.35693 0.35885 0.36061 0.36213 Eigenvalues --- 0.36281 0.40792 0.41187 0.41497 0.41771 Eigenvalues --- 0.42198 0.42722 0.44163 0.44375 0.45270 Eigenvalues --- 0.45637 0.46291 0.46360 0.46981 0.47127 Eigenvalues --- 0.47200 0.48277 0.48642 0.49482 0.51027 Eigenvalues --- 0.51315 0.53022 0.53710 0.55599 0.59939 Eigenvalues --- 0.62000 0.63485 1.25709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.74914027D-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: 0.49957 0.50043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 -0.00000 0.00000 -0.00000 3.33810 R2 3.25768 0.00000 0.00000 -0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 0.00000 0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 -0.00000 0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 -0.00000 0.00000 -0.00000 2.75626 R9 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R10 2.45669 0.00000 0.00000 -0.00000 0.00000 2.45669 R11 2.61751 0.00000 0.00000 -0.00000 0.00000 2.61751 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 0.00000 -0.00000 0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 0.00000 -0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 -0.00000 -0.00000 0.00000 -0.00000 2.85855 R21 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 0.00000 0.00000 -0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63609 0.00000 -0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 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1.97867 -0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A38 2.19749 -0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 -0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 -0.00000 -0.00000 0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 -0.00000 -0.00000 0.00000 0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 0.00000 2.12531 A51 2.06725 -0.00000 -0.00000 0.00000 0.00000 2.06725 A52 2.12072 -0.00000 -0.00000 0.00000 -0.00000 2.12072 A53 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A54 1.92917 0.00000 0.00000 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0.00000 0.00640 D25 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D26 0.00600 -0.00000 0.00000 -0.00000 0.00000 0.00600 D27 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D28 -0.00790 0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D30 -0.92767 -0.00000 -0.00000 0.00000 -0.00000 -0.92767 D31 1.24890 -0.00000 -0.00000 0.00000 -0.00000 1.24890 D32 -2.98731 -0.00000 -0.00000 0.00000 -0.00000 -2.98731 D33 -2.99534 -0.00000 -0.00000 0.00000 -0.00000 -2.99534 D34 -0.81876 -0.00000 -0.00000 0.00000 -0.00000 -0.81877 D35 1.22821 -0.00000 -0.00000 0.00000 -0.00000 1.22821 D36 1.16661 -0.00000 -0.00000 0.00000 -0.00000 1.16661 D37 -2.94000 -0.00000 -0.00000 0.00000 -0.00000 -2.94000 D38 -0.89302 -0.00000 -0.00000 0.00000 -0.00000 -0.89302 D39 1.14737 -0.00000 -0.00000 0.00000 0.00000 1.14737 D40 -0.93907 -0.00000 -0.00000 0.00000 0.00000 -0.93907 D41 -3.03926 -0.00000 -0.00000 0.00000 0.00000 -3.03926 D42 -3.08890 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13923 D102 0.00597 -0.00000 -0.00000 -0.00000 -0.00000 0.00597 D103 0.00185 0.00000 -0.00000 0.00000 -0.00000 0.00185 D104 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D105 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D106 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.472299D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779741 2.571920 2 9 0 -3.577713 -1.139368 1.743047 3 9 0 -7.049496 -1.127891 -1.420572 4 8 0 -0.882475 0.274257 -1.279845 5 7 0 -2.122201 2.064595 0.712249 6 7 0 1.551518 -1.020709 0.240347 7 7 0 -1.799302 2.770920 -0.407639 8 7 0 -3.447530 3.818517 0.734510 9 7 0 8.667944 0.997597 -1.656680 10 6 0 -1.573667 -0.217525 -0.146145 11 6 0 -0.893198 -1.575572 0.259528 12 6 0 -1.443138 0.809672 1.014593 13 6 0 -3.058501 -0.466906 -0.481499 14 6 0 -0.817704 -2.546642 -0.933201 15 6 0 0.479842 -1.401610 0.870018 16 6 0 -3.987538 -0.910937 0.464910 17 6 0 -3.547697 -0.259344 -1.777333 18 6 0 2.666004 -0.992335 1.062351 19 6 0 -5.327030 -1.140649 0.184137 20 6 0 -4.884640 -0.475757 -2.111484 21 6 0 -3.105096 2.705773 1.373520 22 6 0 2.426251 -1.373271 2.361511 23 6 0 -5.752017 -0.913005 -1.119118 24 6 0 3.961064 -0.571656 0.497227 25 6 0 -2.625347 3.807703 -0.347600 26 6 0 5.140642 -0.577325 1.264780 27 6 0 4.032754 -0.150726 -0.843124 28 6 0 6.350612 -0.175385 0.717304 29 6 0 5.237988 0.253184 -1.402080 30 6 0 6.408464 0.244205 -0.624151 31 6 0 7.654372 0.659512 -1.193626 32 1 0 -1.532752 -2.017325 1.027984 33 1 0 -0.384684 1.023922 1.175160 34 1 0 -1.874320 0.421573 1.936259 35 1 0 -0.168713 -2.145030 -1.712400 36 1 0 -1.810741 -2.717949 -1.355519 37 1 0 -0.414582 -3.508326 -0.604829 38 1 0 -1.072683 1.231621 -1.347249 39 1 0 -2.850943 0.074006 -2.536568 40 1 0 -6.007273 -1.483045 0.954152 41 1 0 -5.250568 -0.311573 -3.118362 42 1 0 -3.526912 2.336726 2.297540 43 1 0 3.115758 -1.435860 3.190195 44 1 0 -2.626830 4.576627 -1.107690 45 1 0 5.120054 -0.900985 2.299494 46 1 0 3.128119 -0.144053 -1.438725 47 1 0 7.251987 -0.185323 1.320012 48 1 0 5.279279 0.576225 -2.436531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466498 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665474 4.289583 6.325977 0.000000 5 N 5.154493 3.666938 6.246530 2.951385 0.000000 6 N 2.575302 5.346139 8.760571 3.148371 4.820581 7 N 6.013153 4.804014 6.617500 2.799044 1.362831 8 N 7.242619 5.061099 6.487334 4.816526 2.198463 9 N 9.384204 12.887237 15.862262 9.585182 11.098537 10 C 3.910777 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742034 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951302 14 C 3.921293 4.093943 6.409806 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047351 4.337060 16 C 5.270071 1.361533 3.602458 3.753702 3.520575 17 C 6.310337 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282433 10.028671 4.436422 5.691599 19 C 6.573693 2.343142 2.354176 4.888689 4.563268 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043816 3.891661 6.169460 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188592 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662083 11.190165 5.228137 6.633412 25 C 7.157681 5.454477 6.714496 4.048695 2.101158 26 C 4.723068 8.749534 12.494547 6.593803 7.748156 27 C 4.999944 8.098450 11.140223 4.952858 6.723860 28 C 6.100916 10.027614 13.602966 7.517201 8.763908 29 C 6.319804 9.462959 12.364869 6.121719 7.869179 30 C 6.794745 10.355753 13.551148 7.320425 8.824512 31 C 8.222122 11.748180 14.813847 8.545970 10.059224 32 H 2.777827 2.337518 6.100901 3.316668 4.136328 33 H 3.336387 3.898430 7.469127 2.614736 2.077559 34 H 3.494541 2.318494 6.360158 3.368797 2.063774 35 H 4.399911 4.957091 6.961675 2.559201 5.236027 36 H 4.789102 3.900669 5.475132 3.133799 5.219712 37 H 3.803859 4.596725 7.096055 3.870724 5.975625 38 H 5.272803 4.631058 6.426117 0.978401 2.457003 39 H 6.527061 4.507280 4.507533 2.343996 3.879217 40 H 6.968393 2.577447 2.617571 5.860240 5.266692 41 H 8.409082 5.207398 2.604806 4.775309 5.486933 42 H 5.952690 3.520408 6.183570 4.903521 2.135513 43 H 2.455644 6.854538 11.166307 6.236315 6.769757 44 H 8.089639 6.457823 7.224916 4.645730 3.142791 45 H 4.451920 8.718807 12.727464 7.086834 7.985253 46 H 4.934440 7.488825 10.225073 4.035478 6.088569 47 H 6.797086 10.879869 14.592178 8.552189 9.659550 48 H 7.142883 9.942758 12.487389 6.276648 8.179973 6 7 8 9 10 6 N 0.000000 7 N 5.101405 0.000000 8 N 6.975155 2.262437 0.000000 9 N 7.636477 10.689622 12.667284 0.000000 10 C 3.249810 3.008337 4.536138 10.423475 0.000000 11 C 2.506966 4.489781 5.987188 10.085062 1.572228 12 C 3.594123 2.448692 3.626180 10.459684 1.555469 13 C 4.698940 3.474846 4.471563 11.875829 1.542525 14 C 3.052688 5.432883 7.086077 10.151974 2.572105 15 C 1.300024 4.923100 6.533938 8.898618 2.579059 16 C 5.544694 4.371017 4.767812 12.973237 2.584760 17 C 5.536489 3.757054 4.790444 12.280731 2.561117 18 C 1.385126 6.021788 7.786339 6.883040 4.476115 19 C 6.879824 5.300513 5.331863 14.276554 3.879301 20 C 6.874025 4.792004 5.348435 13.640020 3.858987 21 C 6.070816 2.209495 1.328079 12.276174 3.633225 22 C 2.321378 6.534356 8.006441 7.792663 4.860394 23 C 7.429763 5.449905 5.579777 14.555914 4.346145 24 C 2.464456 6.721117 8.614939 5.408936 5.583241 25 C 6.411354 1.326979 1.359067 11.711055 4.165222 26 C 3.758705 7.884831 9.662366 4.843260 6.870379 27 C 2.843819 6.537472 8.613853 4.844121 5.649973 28 C 4.896259 8.738839 10.580885 3.518766 7.971293 29 C 4.232071 7.539984 9.628854 3.519030 6.942448 30 C 5.092866 8.590610 10.571768 2.595952 8.009750 31 C 6.490319 9.718425 11.702532 1.164495 9.328618 32 H 3.335617 5.005933 6.148948 10.970477 2.149311 33 H 2.967031 2.749255 4.169527 9.485256 2.168114 34 H 4.085666 3.319476 3.931720 11.152593 2.198919 35 H 2.834875 5.341142 7.232006 9.379004 2.853477 36 H 4.090501 5.570125 7.054976 11.121997 2.787635 37 H 3.281480 6.433138 8.042092 10.193233 3.518983 38 H 3.805244 1.944295 4.082359 9.748349 1.947732 39 H 5.318959 3.593276 5.007718 11.589304 2.725903 40 H 7.606484 6.136587 5.891272 15.110659 4.740153 41 H 7.619198 5.362930 5.929015 14.056152 4.728903 42 H 6.426109 3.239005 2.155242 12.889672 4.038683 43 H 3.364639 7.402650 8.758745 7.761486 5.882705 44 H 7.113787 2.106051 2.154526 11.860976 5.001761 45 H 4.121755 8.287880 9.905875 5.643001 7.159202 46 H 2.464443 5.817189 7.978977 5.660436 4.876777 47 H 5.861646 9.677293 11.439109 3.502133 8.946666 48 H 4.859225 7.683710 9.834894 3.502680 7.269029 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487155 5.952269 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546789 3.675481 6.175839 5.475024 22 C 3.934209 4.642370 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201036 6.559838 24 C 4.962681 5.601886 7.088241 5.365009 3.598152 25 C 5.687583 3.498769 4.298585 6.632360 6.185608 26 C 6.197923 6.732942 8.383771 6.649152 4.749562 27 C 5.245095 5.861644 7.107505 5.410681 4.137964 28 C 7.392081 7.861377 9.489653 7.728634 5.999407 29 C 6.610350 7.126530 8.378408 6.688070 5.526366 30 C 7.576723 8.040702 9.494706 7.752538 6.331651 31 C 8.953670 9.362877 10.795442 9.062192 7.744722 32 H 1.093024 2.828449 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724993 4.031842 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791045 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623607 6.488172 41 H 5.656369 5.730186 3.432540 5.424089 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967903 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100557 7.351486 7.021542 45 H 6.385587 6.903101 8.649341 6.958123 4.881146 46 H 4.593941 5.274917 6.268554 4.647312 3.731637 47 H 8.330753 8.757197 10.470477 8.704752 6.895201 48 H 7.070957 7.560135 8.627215 7.013238 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680808 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832084 4.349218 6.861372 4.598541 5.043229 22 C 6.704293 7.352477 1.374921 8.056578 8.617560 23 C 2.371189 2.391557 8.696447 1.389572 1.388639 24 C 7.955905 7.851920 1.474285 9.310772 9.222854 25 C 4.978082 4.408599 7.281946 5.662863 5.154000 26 C 9.169229 9.211015 2.517348 10.538372 10.579024 27 C 8.161737 7.638572 2.491415 9.467881 9.013007 28 C 10.367357 10.208172 3.789828 11.729592 11.589786 29 C 9.484258 8.808619 3.773571 10.773971 10.173603 30 C 10.516523 10.035364 4.287112 11.844533 11.413356 31 C 11.863858 11.254837 5.718553 13.177845 12.623712 32 H 2.750841 3.875605 4.322191 3.984619 4.844363 33 H 4.150746 4.513163 3.658513 5.485825 5.770673 34 H 2.899335 4.129723 4.835018 4.175126 5.123617 35 H 4.565862 3.870086 4.130808 5.586938 5.018537 36 H 3.364179 3.039684 5.372624 4.150025 3.879144 37 H 4.544974 4.663374 4.312738 5.510037 5.607843 38 H 4.046092 2.921241 4.972920 5.106102 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978525 3.405836 1.083819 42 H 3.757396 4.831626 7.138666 4.449610 5.403052 43 H 7.626240 8.394174 2.219619 8.966839 9.645515 44 H 5.868386 4.968203 7.983515 6.453460 5.624224 45 H 9.290535 9.600111 2.749769 10.661789 10.942186 46 H 7.405708 6.685392 2.681141 8.666973 8.047790 47 H 11.295337 11.235311 4.663571 12.666275 12.615753 48 H 9.823640 8.890907 4.640233 11.059356 10.223383 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129814 8.900039 0.000000 24 C 7.838370 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714577 7.954453 0.000000 26 C 8.875965 3.033853 11.155522 1.407329 9.063048 27 C 8.001375 3.787500 9.818298 1.406721 7.761767 28 C 9.906669 4.420289 12.263366 2.432160 9.877593 29 C 9.128318 4.971502 11.055327 2.432748 8.693594 30 C 10.027852 5.233395 12.225441 2.812985 9.715181 31 C 11.249159 6.641118 13.498504 4.244442 10.784225 32 H 4.989922 4.226914 4.861252 5.705582 6.084156 33 H 3.204467 3.880118 6.150095 4.678780 3.884432 34 H 2.655005 4.679446 5.113997 6.091717 4.152822 35 H 6.455660 4.891442 5.748317 4.940953 6.582763 36 H 6.208040 5.794530 4.341355 6.430628 6.653091 37 H 7.054627 4.629035 5.957214 5.383756 7.647087 38 H 3.702217 5.725635 5.152440 5.656191 3.169584 39 H 4.720126 7.344015 3.376327 7.484933 4.333933 40 H 5.113188 8.550850 2.165306 10.020336 6.412799 41 H 5.821034 9.491563 2.147126 9.899206 5.615812 42 H 1.080712 7.014864 5.213962 8.232229 3.158063 43 H 7.691064 1.079840 9.873246 2.951858 8.542321 44 H 3.144079 8.542263 6.316882 8.513572 1.081195 45 H 9.028800 2.735593 11.396885 2.167922 9.442992 46 H 7.408319 4.055291 8.919094 2.150477 7.064652 47 H 10.753161 5.077762 13.250773 3.414148 10.783642 48 H 9.452470 5.912825 11.209053 3.415005 8.791427 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753369 4.996702 6.856542 6.233028 7.070526 34 H 7.117470 6.553321 8.336169 7.858612 8.671313 35 H 6.285742 4.731301 7.230806 5.922849 7.081807 36 H 7.731103 6.403094 8.795959 7.649469 8.767245 37 H 6.553374 5.577549 7.656656 6.836381 7.786900 38 H 6.978566 5.313239 7.832454 6.386306 7.580594 39 H 8.873551 7.092498 9.763118 8.170065 9.456369 40 H 11.188960 10.286273 12.429134 11.619905 12.634276 41 H 11.280948 9.559426 12.219584 10.643043 11.935786 42 H 9.202434 8.555685 10.313744 9.739189 10.565350 43 H 2.923091 4.331295 4.262425 5.333452 5.311663 44 H 9.619015 8.171164 10.320207 8.979654 10.031959 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388704 3.254060 0.000000 34 H 10.032386 2.624854 1.777951 0.000000 35 H 8.326778 3.063759 4.292657 4.775905 0.000000 36 H 10.050961 2.499848 4.737043 4.549335 1.775347 37 H 9.100855 2.477794 4.869346 4.902252 1.773624 38 H 8.747136 4.050809 2.622790 3.475662 3.514580 39 H 10.606976 4.337895 4.556501 4.591381 3.577391 40 H 13.994429 4.506911 6.160132 4.655470 6.452713 41 H 13.083771 5.824426 6.625308 6.122561 5.582432 42 H 11.833106 4.954414 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729058 5.470219 5.943577 44 H 11.002467 7.017002 4.781248 5.205417 7.182527 45 H 4.589097 6.864603 5.938984 7.127578 6.753814 46 H 4.603559 5.596206 4.531704 6.060928 3.866252 47 H 2.682171 8.978482 7.733175 9.167200 8.252440 48 H 2.681942 8.070510 6.732401 8.385654 6.132717 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743477 2.432440 0.000000 40 H 4.946761 6.149014 6.084080 4.957010 0.000000 41 H 4.553094 6.318531 4.793017 2.499071 4.304686 42 H 6.468371 7.230144 4.530893 5.380097 4.748424 43 H 6.824783 5.582170 6.726581 8.406963 9.393179 44 H 7.344267 8.397224 3.696191 4.729220 7.238661 45 H 8.043407 6.772408 7.496448 9.374161 11.223464 46 H 5.569937 4.956253 4.421264 6.082925 9.538036 47 H 9.782929 8.574593 8.855628 10.817100 13.327637 48 H 7.892310 7.242841 6.477923 8.146332 11.963426 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691184 0.000000 44 H 5.900958 4.174074 9.359441 0.000000 45 H 11.715390 9.233244 2.257574 10.081039 0.000000 46 H 8.547024 8.025172 4.805811 7.450761 4.302911 47 H 13.267591 11.113099 4.708483 11.232138 2.452896 48 H 10.589181 10.151837 6.355261 8.959664 4.963612 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690336 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2277351524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3475 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1637 723. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003335 -0.000002417 2 9 0.000000444 -0.000002844 -0.000000852 3 9 -0.000000021 0.000000855 -0.000000177 4 8 -0.000000263 0.000001530 0.000000595 5 7 -0.000000050 -0.000001370 0.000003106 6 7 0.000000246 -0.000000059 -0.000001459 7 7 -0.000000596 0.000000124 0.000004290 8 7 -0.000000418 -0.000001309 0.000005612 9 7 -0.000000427 0.000003515 0.000000011 10 6 0.000000107 0.000000006 0.000000142 11 6 0.000000334 -0.000000518 -0.000001795 12 6 -0.000000031 -0.000001433 0.000001444 13 6 0.000000065 0.000000145 0.000000096 14 6 0.000000221 0.000001074 -0.000003119 15 6 0.000000235 -0.000001166 -0.000001770 16 6 0.000000037 -0.000001317 -0.000000221 17 6 -0.000000399 0.000001823 0.000000156 18 6 0.000000487 -0.000001016 -0.000001619 19 6 0.000000185 -0.000001000 -0.000000615 20 6 -0.000000399 0.000002021 0.000000363 21 6 -0.000000076 -0.000002367 0.000004165 22 6 0.000000593 -0.000002776 -0.000002215 23 6 0.000000016 0.000000625 -0.000000108 24 6 0.000000171 -0.000000104 -0.000001292 25 6 -0.000000723 0.000000096 0.000005701 26 6 0.000000111 -0.000000994 -0.000001585 27 6 -0.000000179 0.000001666 -0.000000570 28 6 0.000000087 -0.000000137 -0.000000937 29 6 -0.000000519 0.000002656 -0.000000519 30 6 -0.000000146 0.000001764 -0.000000606 31 6 -0.000000100 0.000002748 -0.000000377 32 1 0.000000439 -0.000001605 -0.000002301 33 1 0.000000027 -0.000001669 0.000001538 34 1 0.000000248 -0.000002883 0.000001005 35 1 0.000000032 0.000002241 -0.000002715 36 1 0.000000136 0.000001514 -0.000003199 37 1 0.000000401 0.000000729 -0.000004470 38 1 -0.000000434 0.000001612 0.000001943 39 1 -0.000000402 0.000002936 0.000000679 40 1 0.000000390 -0.000002159 -0.000000850 41 1 -0.000000459 0.000003348 0.000000606 42 1 -0.000000017 -0.000003621 0.000003914 43 1 0.000000723 -0.000003797 -0.000002313 44 1 -0.000000871 0.000001058 0.000006651 45 1 0.000000530 -0.000002328 -0.000001963 46 1 -0.000000198 0.000002382 -0.000000596 47 1 0.000000281 -0.000000704 -0.000001338 48 1 -0.000000479 0.000004042 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000001816 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 0.000000067 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 Trust test= 0.00D+00 RLast= 4.76D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00243 0.00290 0.00422 0.00544 Eigenvalues --- 0.00708 0.00956 0.01408 0.01440 0.01495 Eigenvalues --- 0.01726 0.01764 0.01956 0.02005 0.02026 Eigenvalues --- 0.02081 0.02088 0.02107 0.02125 0.02135 Eigenvalues --- 0.02146 0.02153 0.02162 0.02170 0.02191 Eigenvalues --- 0.02202 0.02227 0.02236 0.02285 0.02406 Eigenvalues --- 0.02447 0.02698 0.02947 0.03744 0.04572 Eigenvalues --- 0.04763 0.04904 0.05325 0.05500 0.05568 Eigenvalues --- 0.05622 0.05809 0.05957 0.06545 0.07209 Eigenvalues --- 0.07948 0.08244 0.08354 0.09415 0.12532 Eigenvalues --- 0.13846 0.14685 0.15416 0.15993 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16034 Eigenvalues --- 0.16058 0.16108 0.16117 0.16445 0.17101 Eigenvalues --- 0.17738 0.18722 0.19374 0.20291 0.21976 Eigenvalues --- 0.22445 0.22723 0.22974 0.23958 0.23977 Eigenvalues --- 0.24248 0.24388 0.24883 0.24968 0.25011 Eigenvalues --- 0.25100 0.25634 0.25787 0.26210 0.26482 Eigenvalues --- 0.27873 0.28350 0.28934 0.29381 0.30622 Eigenvalues --- 0.31238 0.32074 0.33072 0.34375 0.34436 Eigenvalues --- 0.34556 0.34677 0.34747 0.34862 0.35145 Eigenvalues --- 0.35350 0.35434 0.35461 0.35540 0.35623 Eigenvalues --- 0.35667 0.35680 0.35869 0.36040 0.36204 Eigenvalues --- 0.36268 0.40687 0.41126 0.41443 0.41661 Eigenvalues --- 0.42164 0.42702 0.44110 0.44434 0.45334 Eigenvalues --- 0.45641 0.46280 0.46310 0.46985 0.47126 Eigenvalues --- 0.47207 0.48212 0.48534 0.49480 0.50775 Eigenvalues --- 0.51257 0.52910 0.53691 0.55577 0.59810 Eigenvalues --- 0.61785 0.63423 1.25557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.17298081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18182 0.81818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 -0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 -0.00000 0.00000 -0.00000 2.54973 R5 2.67573 0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 -0.00000 -0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 0.00000 0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78599 -0.00000 -0.00000 -0.00000 -0.00000 2.78599 R34 2.62591 -0.00000 -0.00000 -0.00000 -0.00000 2.62591 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 -0.00000 -0.00000 -0.00000 -0.00000 2.65947 R41 2.65832 -0.00000 -0.00000 -0.00000 -0.00000 2.65832 R42 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 -0.00000 0.00000 0.00000 2.04680 R47 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65590 0.00000 0.00000 -0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 -0.00000 -0.00000 2.70506 A1 1.55795 0.00000 -0.00000 0.00000 0.00000 1.55795 A2 1.87560 -0.00000 -0.00000 0.00000 0.00000 1.87560 A3 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A6 1.96259 0.00000 -0.00000 0.00000 0.00000 1.96259 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93048 0.00000 -0.00000 0.00000 -0.00000 1.93048 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A15 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A16 1.97975 0.00000 -0.00000 0.00000 -0.00000 1.97975 A17 1.85174 0.00000 0.00000 -0.00000 0.00000 1.85174 A18 1.91837 0.00000 -0.00000 -0.00000 -0.00000 1.91837 A19 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A20 1.86905 -0.00000 -0.00000 0.00000 0.00000 1.86905 A21 1.95457 -0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88915 0.00000 -0.00000 0.00000 0.00000 1.88915 A23 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A24 1.89725 -0.00000 0.00000 -0.00000 -0.00000 1.89725 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 0.00000 2.14557 A28 2.10995 0.00000 -0.00000 0.00000 -0.00000 2.10995 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91787 -0.00000 -0.00000 0.00000 0.00000 1.91787 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A35 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 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D115 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D119 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D120 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D121 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 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=-3.509851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779746 2.571919 2 9 0 -3.577712 -1.139367 1.743048 3 9 0 -7.049498 -1.127889 -1.420569 4 8 0 -0.882475 0.274254 -1.279847 5 7 0 -2.122198 2.064594 0.712247 6 7 0 1.551518 -1.020710 0.240347 7 7 0 -1.799298 2.770918 -0.407642 8 7 0 -3.447524 3.818519 0.734507 9 7 0 8.667941 0.997606 -1.656678 10 6 0 -1.573667 -0.217526 -0.146145 11 6 0 -0.893198 -1.575574 0.259528 12 6 0 -1.443136 0.809671 1.014592 13 6 0 -3.058501 -0.466907 -0.481499 14 6 0 -0.817706 -2.546644 -0.933201 15 6 0 0.479842 -1.401612 0.870018 16 6 0 -3.987538 -0.910936 0.464911 17 6 0 -3.547698 -0.259345 -1.777333 18 6 0 2.666004 -0.992337 1.062351 19 6 0 -5.327031 -1.140647 0.184139 20 6 0 -4.884641 -0.475756 -2.111482 21 6 0 -3.105092 2.705775 1.373517 22 6 0 2.426251 -1.373275 2.361510 23 6 0 -5.752018 -0.913004 -1.119116 24 6 0 3.961063 -0.571656 0.497227 25 6 0 -2.625342 3.807703 -0.347604 26 6 0 5.140641 -0.577327 1.264779 27 6 0 4.032752 -0.150723 -0.843123 28 6 0 6.350610 -0.175384 0.717304 29 6 0 5.237985 0.253189 -1.402078 30 6 0 6.408462 0.244209 -0.624150 31 6 0 7.654369 0.659519 -1.193624 32 1 0 -1.532753 -2.017327 1.027985 33 1 0 -0.384682 1.023920 1.175159 34 1 0 -1.874319 0.421574 1.936259 35 1 0 -0.168714 -2.145034 -1.712400 36 1 0 -1.810743 -2.717951 -1.355518 37 1 0 -0.414584 -3.508329 -0.604828 38 1 0 -1.072682 1.231618 -1.347251 39 1 0 -2.850943 0.074004 -2.536568 40 1 0 -6.007273 -1.483042 0.954154 41 1 0 -5.250569 -0.311573 -3.118361 42 1 0 -3.526909 2.336729 2.297538 43 1 0 3.115758 -1.435864 3.190194 44 1 0 -2.626823 4.576626 -1.107694 45 1 0 5.120054 -0.900990 2.299493 46 1 0 3.128117 -0.144049 -1.438724 47 1 0 7.251986 -0.185324 1.320012 48 1 0 5.279276 0.576233 -2.436528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154495 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346138 8.760571 3.148371 4.820579 7 N 6.013154 4.804015 6.617500 2.799043 1.362831 8 N 7.242621 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887234 15.862262 9.585180 11.098529 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742036 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282432 10.028671 4.436422 5.691597 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043818 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188593 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190164 5.228136 6.633408 25 C 7.157683 5.454479 6.714497 4.048694 2.101158 26 C 4.723068 8.749533 12.494547 6.593803 7.748153 27 C 4.999944 8.098448 11.140222 4.952856 6.723854 28 C 6.100916 10.027612 13.602965 7.517201 8.763904 29 C 6.319804 9.462957 12.364868 6.121717 7.869171 30 C 6.794745 10.355751 13.551148 7.320423 8.824506 31 C 8.222122 11.748178 14.813846 8.545968 10.059217 32 H 2.777827 2.337518 6.100901 3.316668 4.136329 33 H 3.336389 3.898430 7.469126 2.614737 2.077559 34 H 3.494543 2.318495 6.360158 3.368797 2.063774 35 H 4.399911 4.957091 6.961676 2.559200 5.236027 36 H 4.789102 3.900669 5.475133 3.133799 5.219712 37 H 3.803857 4.596725 7.096056 3.870723 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952693 3.520410 6.183569 4.903521 2.135513 43 H 2.455644 6.854538 11.166307 6.236316 6.769757 44 H 8.089640 6.457825 7.224918 4.645729 3.142791 45 H 4.451920 8.718807 12.727464 7.086834 7.985252 46 H 4.934440 7.488823 10.225072 4.035475 6.088561 47 H 6.797086 10.879868 14.592178 8.552189 9.659546 48 H 7.142883 9.942755 12.487388 6.276645 8.179964 6 7 8 9 10 6 N 0.000000 7 N 5.101402 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689613 12.667273 0.000000 10 C 3.249809 3.008337 4.536138 10.423473 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594121 2.448692 3.626180 10.459679 1.555469 13 C 4.698939 3.474846 4.471564 11.875827 1.542525 14 C 3.052689 5.432882 7.086078 10.151976 2.572105 15 C 1.300024 4.923099 6.533937 8.898618 2.579059 16 C 5.544693 4.371018 4.767814 12.973235 2.584760 17 C 5.536489 3.757054 4.790444 12.280729 2.561117 18 C 1.385126 6.021785 7.786337 6.883040 4.476115 19 C 6.879824 5.300514 5.331864 14.276553 3.879301 20 C 6.874025 4.792005 5.348435 13.640019 3.858987 21 C 6.070814 2.209495 1.328079 12.276164 3.633225 22 C 2.321378 6.534356 8.006441 7.792663 4.860395 23 C 7.429763 5.449906 5.579778 14.555913 4.346145 24 C 2.464456 6.721112 8.614935 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711044 4.165222 26 C 3.758704 7.884827 9.662362 4.843260 6.870379 27 C 2.843819 6.537465 8.613845 4.844121 5.649971 28 C 4.896259 8.738834 10.580879 3.518766 7.971292 29 C 4.232071 7.539975 9.628844 3.519030 6.942446 30 C 5.092866 8.590603 10.571759 2.595952 8.009748 31 C 6.490319 9.718416 11.702521 1.164495 9.328616 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967028 2.749254 4.169527 9.485250 2.168114 34 H 4.085664 3.319476 3.931720 11.152589 2.198919 35 H 2.834876 5.341141 7.232006 9.379006 2.853477 36 H 4.090502 5.570124 7.054977 11.121999 2.787635 37 H 3.281482 6.433138 8.042092 10.193237 3.518983 38 H 3.805243 1.944295 4.082358 9.748345 1.947732 39 H 5.318959 3.593276 5.007718 11.589303 2.725903 40 H 7.606483 6.136588 5.891274 15.110657 4.740153 41 H 7.619198 5.362930 5.929015 14.056151 4.728903 42 H 6.426107 3.239005 2.155242 12.889663 4.038683 43 H 3.364639 7.402650 8.758745 7.761486 5.882705 44 H 7.113784 2.106051 2.154526 11.860963 5.001761 45 H 4.121755 8.287878 9.905874 5.643001 7.159202 46 H 2.464442 5.817180 7.978968 5.660436 4.876774 47 H 5.861646 9.677288 11.439104 3.502133 8.946665 48 H 4.859225 7.683699 9.834883 3.502681 7.269026 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642370 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601883 7.088240 5.365010 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732940 8.383771 6.649152 4.749562 27 C 5.245095 5.861639 7.107504 5.410683 4.137964 28 C 7.392081 7.861374 9.489652 7.728635 5.999407 29 C 6.610350 7.126525 8.378406 6.688072 5.526366 30 C 7.576723 8.040697 9.494704 7.752540 6.331651 31 C 8.953670 9.362872 10.795441 9.062194 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385587 6.903101 8.649341 6.958123 4.881146 46 H 4.593941 5.274912 6.268553 4.647314 3.731637 47 H 8.330753 8.757194 10.470476 8.704753 6.895201 48 H 7.070957 7.560129 8.627213 7.013240 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349218 6.861370 4.598542 5.043229 22 C 6.704293 7.352478 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955904 7.851920 1.474285 9.310771 9.222854 25 C 4.978084 4.408599 7.281943 5.662865 5.154001 26 C 9.169229 9.211015 2.517348 10.538371 10.579024 27 C 8.161736 7.638571 2.491415 9.467880 9.013006 28 C 10.367356 10.208172 3.789828 11.729591 11.589786 29 C 9.484257 8.808618 3.773571 10.773970 10.173602 30 C 10.516522 10.035363 4.287112 11.844532 11.413355 31 C 11.863856 11.254836 5.718553 13.177844 12.623711 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513163 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835017 4.175126 5.123617 35 H 4.565862 3.870086 4.130808 5.586939 5.018538 36 H 3.364179 3.039684 5.372624 4.150026 3.879145 37 H 4.544974 4.663375 4.312739 5.510038 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831625 7.138665 4.449611 5.403052 43 H 7.626240 8.394175 2.219619 8.966839 9.645515 44 H 5.868388 4.968204 7.983512 6.453462 5.624225 45 H 9.290534 9.600112 2.749769 10.661788 10.942187 46 H 7.405706 6.685391 2.681141 8.666972 8.047790 47 H 11.295336 11.235311 4.663571 12.666275 12.615753 48 H 9.823638 8.890905 4.640233 11.059354 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838366 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714578 7.954448 0.000000 26 C 8.875962 3.033853 11.155522 1.407329 9.063044 27 C 8.001368 3.787499 9.818297 1.406721 7.761758 28 C 9.906664 4.420289 12.263365 2.432160 9.877587 29 C 9.128310 4.971502 11.055327 2.432748 8.693584 30 C 10.027845 5.233395 12.225440 2.812985 9.715172 31 C 11.249150 6.641118 13.498503 4.244442 10.784214 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880118 6.150095 4.678777 3.884432 34 H 2.655006 4.679446 5.113997 6.091715 4.152822 35 H 6.455659 4.891442 5.748318 4.940954 6.582762 36 H 6.208041 5.794529 4.341356 6.430629 6.653091 37 H 7.054627 4.629035 5.957215 5.383758 7.647087 38 H 3.702217 5.725636 5.152440 5.656190 3.169584 39 H 4.720125 7.344016 3.376327 7.484933 4.333933 40 H 5.113189 8.550850 2.165306 10.020336 6.412801 41 H 5.821033 9.491563 2.147126 9.899206 5.615812 42 H 1.080712 7.014865 5.213962 8.232225 3.158063 43 H 7.691064 1.079840 9.873246 2.951858 8.542321 44 H 3.144079 8.542263 6.316883 8.513567 1.081195 45 H 9.028798 2.735594 11.396885 2.167922 9.442990 46 H 7.408312 4.055291 8.919093 2.150477 7.064642 47 H 10.753156 5.077762 13.250773 3.414148 10.783636 48 H 9.452461 5.912825 11.209052 3.415005 8.791415 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753366 4.996696 6.856539 6.233022 7.070520 34 H 7.117468 6.553317 8.336166 7.858607 8.671309 35 H 6.285742 4.731303 7.230807 5.922852 7.081808 36 H 7.731104 6.403096 8.795961 7.649471 8.767246 37 H 6.553376 5.577553 7.656658 6.836385 7.786903 38 H 6.978565 5.313235 7.832452 6.386302 7.580591 39 H 8.873551 7.092498 9.763118 8.170064 9.456368 40 H 11.188959 10.286271 12.429133 11.619904 12.634275 41 H 11.280949 9.559426 12.219584 10.643043 11.935786 42 H 9.202431 8.555679 10.313740 9.739182 10.565343 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619011 8.171155 10.320200 8.979642 10.031950 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388699 3.254060 0.000000 34 H 10.032381 2.624855 1.777951 0.000000 35 H 8.326781 3.063759 4.292657 4.775905 0.000000 36 H 10.050963 2.499848 4.737042 4.549335 1.775347 37 H 9.100859 2.477794 4.869345 4.902252 1.773624 38 H 8.747132 4.050809 2.622791 3.475662 3.514579 39 H 10.606975 4.337894 4.556501 4.591381 3.577392 40 H 13.994427 4.506911 6.160132 4.655470 6.452714 41 H 13.083771 5.824426 6.625308 6.122561 5.582433 42 H 11.833098 4.954415 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729058 5.470219 5.943577 44 H 11.002456 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938983 7.127577 6.753814 46 H 4.603559 5.596206 4.531698 6.060923 3.866255 47 H 2.682171 8.978483 7.733172 9.167198 8.252441 48 H 2.681942 8.070510 6.732394 8.385648 6.132720 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743477 2.432440 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530892 5.380096 4.748425 43 H 6.824783 5.582169 6.726582 8.406964 9.393178 44 H 7.344267 8.397224 3.696190 4.729220 7.238663 45 H 8.043407 6.772408 7.496448 9.374161 11.223463 46 H 5.569939 4.956257 4.421259 6.082924 9.538035 47 H 9.782930 8.574594 8.855626 10.817100 13.327636 48 H 7.892312 7.242845 6.477918 8.146331 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691184 0.000000 44 H 5.900959 4.174074 9.359440 0.000000 45 H 11.715391 9.233243 2.257574 10.081037 0.000000 46 H 8.547024 8.025165 4.805811 7.450751 4.302911 47 H 13.267592 11.113095 4.708483 11.232132 2.452896 48 H 10.589180 10.151828 6.355261 8.959651 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278309813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 3 cycles NFock= 3 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 0.000000664 -0.000003323 -0.000002397 2 9 0.000000449 -0.000002861 -0.000000831 3 9 -0.000000049 0.000000826 -0.000000196 4 8 -0.000000261 0.000001547 0.000000622 5 7 -0.000000110 -0.000001307 0.000003126 6 7 0.000000216 -0.000000113 -0.000001501 7 7 -0.000000514 0.000000216 0.000004207 8 7 -0.000000430 -0.000001437 0.000005667 9 7 -0.000000393 0.000003471 -0.000000015 10 6 0.000000049 -0.000000029 0.000000100 11 6 0.000000317 -0.000000518 -0.000001811 12 6 -0.000000005 -0.000001505 0.000001441 13 6 0.000000018 0.000000170 0.000000046 14 6 0.000000212 0.000001090 -0.000003130 15 6 0.000000293 -0.000001112 -0.000001761 16 6 0.000000119 -0.000001267 -0.000000305 17 6 -0.000000332 0.000001833 0.000000269 18 6 0.000000377 -0.000001022 -0.000001623 19 6 0.000000196 -0.000001041 -0.000000562 20 6 -0.000000344 0.000002048 0.000000336 21 6 -0.000000158 -0.000002341 0.000004236 22 6 0.000000585 -0.000002781 -0.000002147 23 6 -0.000000034 0.000000625 -0.000000121 24 6 0.000000156 -0.000000089 -0.000001296 25 6 -0.000000701 0.000000079 0.000005678 26 6 0.000000229 -0.000000929 -0.000001530 27 6 -0.000000135 0.000001679 -0.000000702 28 6 0.000000111 -0.000000044 -0.000001120 29 6 -0.000000332 0.000002611 -0.000000428 30 6 -0.000000098 0.000001773 -0.000000637 31 6 -0.000000359 0.000002695 -0.000000252 32 1 0.000000449 -0.000001611 -0.000002298 33 1 0.000000037 -0.000001648 0.000001547 34 1 0.000000245 -0.000002885 0.000000998 35 1 0.000000023 0.000002239 -0.000002701 36 1 0.000000151 0.000001514 -0.000003193 37 1 0.000000405 0.000000726 -0.000004469 38 1 -0.000000431 0.000001615 0.000001953 39 1 -0.000000422 0.000002938 0.000000693 40 1 0.000000378 -0.000002175 -0.000000849 41 1 -0.000000472 0.000003351 0.000000592 42 1 0.000000002 -0.000003607 0.000003862 43 1 0.000000732 -0.000003800 -0.000002305 44 1 -0.000000874 0.000001049 0.000006659 45 1 0.000000510 -0.000002314 -0.000001929 46 1 -0.000000217 0.000002358 -0.000000594 47 1 0.000000243 -0.000000697 -0.000001330 48 1 -0.000000497 0.000004000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006659 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -3.05D-11 DEPred=-3.51D-12 R= 8.68D+00 Trust test= 8.68D+00 RLast= 6.13D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00242 0.00326 0.00337 0.00526 Eigenvalues --- 0.00707 0.00959 0.01397 0.01440 0.01483 Eigenvalues --- 0.01733 0.01759 0.01971 0.02006 0.02028 Eigenvalues --- 0.02081 0.02088 0.02106 0.02126 0.02133 Eigenvalues --- 0.02144 0.02161 0.02162 0.02171 0.02192 Eigenvalues --- 0.02201 0.02228 0.02236 0.02284 0.02405 Eigenvalues --- 0.02446 0.02682 0.02940 0.03750 0.04727 Eigenvalues --- 0.04806 0.04920 0.05363 0.05503 0.05622 Eigenvalues --- 0.05630 0.05825 0.05906 0.06543 0.07218 Eigenvalues --- 0.07935 0.08257 0.08337 0.09418 0.12490 Eigenvalues --- 0.13948 0.14805 0.15577 0.15991 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16034 Eigenvalues --- 0.16058 0.16110 0.16117 0.16462 0.17131 Eigenvalues --- 0.17742 0.18855 0.19439 0.20316 0.21993 Eigenvalues --- 0.22441 0.22735 0.23024 0.23979 0.24012 Eigenvalues --- 0.24235 0.24389 0.24895 0.24977 0.25056 Eigenvalues --- 0.25101 0.25636 0.25785 0.26237 0.26498 Eigenvalues --- 0.27923 0.28356 0.28994 0.29373 0.30704 Eigenvalues --- 0.31518 0.32107 0.33140 0.34368 0.34435 Eigenvalues --- 0.34557 0.34673 0.34755 0.34866 0.35146 Eigenvalues --- 0.35371 0.35435 0.35465 0.35540 0.35625 Eigenvalues --- 0.35667 0.35688 0.35867 0.36055 0.36202 Eigenvalues --- 0.36272 0.40783 0.41248 0.41446 0.41733 Eigenvalues --- 0.42185 0.42712 0.44052 0.44490 0.45305 Eigenvalues --- 0.45631 0.46285 0.46311 0.46992 0.47126 Eigenvalues --- 0.47202 0.48209 0.48547 0.49493 0.50873 Eigenvalues --- 0.51280 0.52968 0.53695 0.55564 0.59741 Eigenvalues --- 0.61830 0.63465 1.25675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.16427319D-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: 0.86102 0.13898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 -0.00000 0.00000 -0.00000 -0.00000 3.33810 R2 3.25768 0.00000 -0.00000 0.00000 0.00000 3.25768 R3 2.57292 -0.00000 0.00000 -0.00000 -0.00000 2.57292 R4 2.54973 -0.00000 0.00000 -0.00000 -0.00000 2.54973 R5 2.67573 -0.00000 -0.00000 0.00000 0.00000 2.67573 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57538 -0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 -0.00000 0.00000 -0.00000 -0.00000 2.75626 R9 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R10 2.45669 0.00000 -0.00000 0.00000 0.00000 2.45669 R11 2.61751 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50971 0.00000 -0.00000 0.00000 0.00000 2.50971 R14 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20058 0.00000 -0.00000 0.00000 0.00000 2.20058 R16 2.97108 0.00000 -0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85855 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 0.00000 -0.00000 0.00000 0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06113 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 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1.05671 D62 -1.02960 -0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96114 -0.00000 -0.00000 -0.00000 -0.00000 1.96114 D64 -1.22130 -0.00000 -0.00000 -0.00000 -0.00000 -1.22130 D65 -2.13086 -0.00000 -0.00000 -0.00000 -0.00000 -2.13086 D66 0.96989 -0.00000 -0.00000 -0.00000 -0.00000 0.96989 D67 -0.07571 -0.00000 -0.00000 -0.00000 -0.00000 -0.07571 D68 3.02503 -0.00000 -0.00000 -0.00000 -0.00000 3.02503 D69 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D70 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D71 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D74 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D76 -3.12986 -0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 -0.00000 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0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D102 0.00597 -0.00000 -0.00000 0.00000 -0.00000 0.00597 D103 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D104 -3.13614 0.00000 -0.00000 0.00000 0.00000 -3.13614 D105 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D110 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D111 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D112 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D113 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D120 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D124 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.146165D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4159 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4586 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2637 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4642 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3945 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2437 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3534 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4479 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7247 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7355 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1768 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0965 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6082 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9714 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4551 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4737 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4732 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4314 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0968 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9145 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5646 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0885 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9889 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2403 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3204 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7047 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2834 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2267 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9323 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8913 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1759 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5065 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7133 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8861 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8076 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6071 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2589 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3694 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6873 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.907 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2467 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9167 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8366 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2353 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0018 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7616 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5049 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0228 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4723 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.248 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9808 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7712 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4448 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5083 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0469 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5336 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8194 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.646 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4123 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5491 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0385 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5258 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4153 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0588 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7398 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6952 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.565 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7607 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6479 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5908 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9664 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3792 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6541 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9852 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8965 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1182 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9018 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1923 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9058 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.88 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2417 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8783 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7015 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1125 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.186 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9923 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9831 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3847 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.32 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1917 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7232 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3879 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3536 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3578 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9232 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1279 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5811 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2354 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9913 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2433 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9402 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1669 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1458 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8007 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0718 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2733 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4642 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.272 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3178 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6137 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3668 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.883 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3437 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9822 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4528 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8025 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1518 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5568 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.16 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6203 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9118 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3715 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8419 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4496 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1663 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7396 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8047 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1366 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9809 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4748 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.857 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0533 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5976 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0706 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7685 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4813 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3627 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3875 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8718 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.378 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6563 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9686 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5054 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9989 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3762 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8394 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8302 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5449 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.365 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9752 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0895 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5704 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3381 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3217 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0895 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.968 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6717 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2708 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.988 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4384 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.328 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.838 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1703 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1057 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.886 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0625 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9849 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5039 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4186 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0196 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9252 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.906 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0004 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.1902 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.8399 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.8873 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.0826 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9852 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0981 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0064 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9656 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1185 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1108 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8052 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8643 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.342 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1059 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6879 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8923 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0171 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0785 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9879 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0627 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9619 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7345 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1647 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0083 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9479 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9167 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0095 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9861 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.89 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0866 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0365 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9929 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779746 2.571919 2 9 0 -3.577712 -1.139367 1.743048 3 9 0 -7.049498 -1.127889 -1.420569 4 8 0 -0.882475 0.274254 -1.279847 5 7 0 -2.122198 2.064594 0.712247 6 7 0 1.551518 -1.020710 0.240347 7 7 0 -1.799298 2.770918 -0.407642 8 7 0 -3.447524 3.818519 0.734507 9 7 0 8.667941 0.997606 -1.656678 10 6 0 -1.573667 -0.217526 -0.146145 11 6 0 -0.893198 -1.575574 0.259528 12 6 0 -1.443136 0.809671 1.014592 13 6 0 -3.058501 -0.466907 -0.481499 14 6 0 -0.817706 -2.546644 -0.933201 15 6 0 0.479842 -1.401612 0.870018 16 6 0 -3.987538 -0.910936 0.464911 17 6 0 -3.547698 -0.259345 -1.777333 18 6 0 2.666004 -0.992337 1.062351 19 6 0 -5.327031 -1.140647 0.184139 20 6 0 -4.884641 -0.475756 -2.111482 21 6 0 -3.105092 2.705775 1.373517 22 6 0 2.426251 -1.373275 2.361510 23 6 0 -5.752018 -0.913004 -1.119116 24 6 0 3.961063 -0.571656 0.497227 25 6 0 -2.625342 3.807703 -0.347604 26 6 0 5.140641 -0.577327 1.264779 27 6 0 4.032752 -0.150723 -0.843123 28 6 0 6.350610 -0.175384 0.717304 29 6 0 5.237985 0.253189 -1.402078 30 6 0 6.408462 0.244209 -0.624150 31 6 0 7.654369 0.659519 -1.193624 32 1 0 -1.532753 -2.017327 1.027985 33 1 0 -0.384682 1.023920 1.175159 34 1 0 -1.874319 0.421574 1.936259 35 1 0 -0.168714 -2.145034 -1.712400 36 1 0 -1.810743 -2.717951 -1.355518 37 1 0 -0.414584 -3.508329 -0.604828 38 1 0 -1.072682 1.231618 -1.347251 39 1 0 -2.850943 0.074004 -2.536568 40 1 0 -6.007273 -1.483042 0.954154 41 1 0 -5.250569 -0.311573 -3.118361 42 1 0 -3.526909 2.336729 2.297538 43 1 0 3.115758 -1.435864 3.190194 44 1 0 -2.626823 4.576626 -1.107694 45 1 0 5.120054 -0.900990 2.299493 46 1 0 3.128117 -0.144049 -1.438724 47 1 0 7.251986 -0.185324 1.320012 48 1 0 5.279276 0.576233 -2.436528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154495 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346138 8.760571 3.148371 4.820579 7 N 6.013154 4.804015 6.617500 2.799043 1.362831 8 N 7.242621 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887234 15.862262 9.585180 11.098529 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742036 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282432 10.028671 4.436422 5.691597 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043818 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188593 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190164 5.228136 6.633408 25 C 7.157683 5.454479 6.714497 4.048694 2.101158 26 C 4.723068 8.749533 12.494547 6.593803 7.748153 27 C 4.999944 8.098448 11.140222 4.952856 6.723854 28 C 6.100916 10.027612 13.602965 7.517201 8.763904 29 C 6.319804 9.462957 12.364868 6.121717 7.869171 30 C 6.794745 10.355751 13.551148 7.320423 8.824506 31 C 8.222122 11.748178 14.813846 8.545968 10.059217 32 H 2.777827 2.337518 6.100901 3.316668 4.136329 33 H 3.336389 3.898430 7.469126 2.614737 2.077559 34 H 3.494543 2.318495 6.360158 3.368797 2.063774 35 H 4.399911 4.957091 6.961676 2.559200 5.236027 36 H 4.789102 3.900669 5.475133 3.133799 5.219712 37 H 3.803857 4.596725 7.096056 3.870723 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952693 3.520410 6.183569 4.903521 2.135513 43 H 2.455644 6.854538 11.166307 6.236316 6.769757 44 H 8.089640 6.457825 7.224918 4.645729 3.142791 45 H 4.451920 8.718807 12.727464 7.086834 7.985252 46 H 4.934440 7.488823 10.225072 4.035475 6.088561 47 H 6.797086 10.879868 14.592178 8.552189 9.659546 48 H 7.142883 9.942755 12.487388 6.276645 8.179964 6 7 8 9 10 6 N 0.000000 7 N 5.101402 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689613 12.667273 0.000000 10 C 3.249809 3.008337 4.536138 10.423473 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594121 2.448692 3.626180 10.459679 1.555469 13 C 4.698939 3.474846 4.471564 11.875827 1.542525 14 C 3.052689 5.432882 7.086078 10.151976 2.572105 15 C 1.300024 4.923099 6.533937 8.898618 2.579059 16 C 5.544693 4.371018 4.767814 12.973235 2.584760 17 C 5.536489 3.757054 4.790444 12.280729 2.561117 18 C 1.385126 6.021785 7.786337 6.883040 4.476115 19 C 6.879824 5.300514 5.331864 14.276553 3.879301 20 C 6.874025 4.792005 5.348435 13.640019 3.858987 21 C 6.070814 2.209495 1.328079 12.276164 3.633225 22 C 2.321378 6.534356 8.006441 7.792663 4.860395 23 C 7.429763 5.449906 5.579778 14.555913 4.346145 24 C 2.464456 6.721112 8.614935 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711044 4.165222 26 C 3.758704 7.884827 9.662362 4.843260 6.870379 27 C 2.843819 6.537465 8.613845 4.844121 5.649971 28 C 4.896259 8.738834 10.580879 3.518766 7.971292 29 C 4.232071 7.539975 9.628844 3.519030 6.942446 30 C 5.092866 8.590603 10.571759 2.595952 8.009748 31 C 6.490319 9.718416 11.702521 1.164495 9.328616 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967028 2.749254 4.169527 9.485250 2.168114 34 H 4.085664 3.319476 3.931720 11.152589 2.198919 35 H 2.834876 5.341141 7.232006 9.379006 2.853477 36 H 4.090502 5.570124 7.054977 11.121999 2.787635 37 H 3.281482 6.433138 8.042092 10.193237 3.518983 38 H 3.805243 1.944295 4.082358 9.748345 1.947732 39 H 5.318959 3.593276 5.007718 11.589303 2.725903 40 H 7.606483 6.136588 5.891274 15.110657 4.740153 41 H 7.619198 5.362930 5.929015 14.056151 4.728903 42 H 6.426107 3.239005 2.155242 12.889663 4.038683 43 H 3.364639 7.402650 8.758745 7.761486 5.882705 44 H 7.113784 2.106051 2.154526 11.860963 5.001761 45 H 4.121755 8.287878 9.905874 5.643001 7.159202 46 H 2.464442 5.817180 7.978968 5.660436 4.876774 47 H 5.861646 9.677288 11.439104 3.502133 8.946665 48 H 4.859225 7.683699 9.834883 3.502681 7.269026 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642370 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601883 7.088240 5.365010 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732940 8.383771 6.649152 4.749562 27 C 5.245095 5.861639 7.107504 5.410683 4.137964 28 C 7.392081 7.861374 9.489652 7.728635 5.999407 29 C 6.610350 7.126525 8.378406 6.688072 5.526366 30 C 7.576723 8.040697 9.494704 7.752540 6.331651 31 C 8.953670 9.362872 10.795441 9.062194 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385587 6.903101 8.649341 6.958123 4.881146 46 H 4.593941 5.274912 6.268553 4.647314 3.731637 47 H 8.330753 8.757194 10.470476 8.704753 6.895201 48 H 7.070957 7.560129 8.627213 7.013240 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349218 6.861370 4.598542 5.043229 22 C 6.704293 7.352478 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955904 7.851920 1.474285 9.310771 9.222854 25 C 4.978084 4.408599 7.281943 5.662865 5.154001 26 C 9.169229 9.211015 2.517348 10.538371 10.579024 27 C 8.161736 7.638571 2.491415 9.467880 9.013006 28 C 10.367356 10.208172 3.789828 11.729591 11.589786 29 C 9.484257 8.808618 3.773571 10.773970 10.173602 30 C 10.516522 10.035363 4.287112 11.844532 11.413355 31 C 11.863856 11.254836 5.718553 13.177844 12.623711 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513163 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835017 4.175126 5.123617 35 H 4.565862 3.870086 4.130808 5.586939 5.018538 36 H 3.364179 3.039684 5.372624 4.150026 3.879145 37 H 4.544974 4.663375 4.312739 5.510038 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831625 7.138665 4.449611 5.403052 43 H 7.626240 8.394175 2.219619 8.966839 9.645515 44 H 5.868388 4.968204 7.983512 6.453462 5.624225 45 H 9.290534 9.600112 2.749769 10.661788 10.942187 46 H 7.405706 6.685391 2.681141 8.666972 8.047790 47 H 11.295336 11.235311 4.663571 12.666275 12.615753 48 H 9.823638 8.890905 4.640233 11.059354 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838366 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714578 7.954448 0.000000 26 C 8.875962 3.033853 11.155522 1.407329 9.063044 27 C 8.001368 3.787499 9.818297 1.406721 7.761758 28 C 9.906664 4.420289 12.263365 2.432160 9.877587 29 C 9.128310 4.971502 11.055327 2.432748 8.693584 30 C 10.027845 5.233395 12.225440 2.812985 9.715172 31 C 11.249150 6.641118 13.498503 4.244442 10.784214 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880118 6.150095 4.678777 3.884432 34 H 2.655006 4.679446 5.113997 6.091715 4.152822 35 H 6.455659 4.891442 5.748318 4.940954 6.582762 36 H 6.208041 5.794529 4.341356 6.430629 6.653091 37 H 7.054627 4.629035 5.957215 5.383758 7.647087 38 H 3.702217 5.725636 5.152440 5.656190 3.169584 39 H 4.720125 7.344016 3.376327 7.484933 4.333933 40 H 5.113189 8.550850 2.165306 10.020336 6.412801 41 H 5.821033 9.491563 2.147126 9.899206 5.615812 42 H 1.080712 7.014865 5.213962 8.232225 3.158063 43 H 7.691064 1.079840 9.873246 2.951858 8.542321 44 H 3.144079 8.542263 6.316883 8.513567 1.081195 45 H 9.028798 2.735594 11.396885 2.167922 9.442990 46 H 7.408312 4.055291 8.919093 2.150477 7.064642 47 H 10.753156 5.077762 13.250773 3.414148 10.783636 48 H 9.452461 5.912825 11.209052 3.415005 8.791415 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753366 4.996696 6.856539 6.233022 7.070520 34 H 7.117468 6.553317 8.336166 7.858607 8.671309 35 H 6.285742 4.731303 7.230807 5.922852 7.081808 36 H 7.731104 6.403096 8.795961 7.649471 8.767246 37 H 6.553376 5.577553 7.656658 6.836385 7.786903 38 H 6.978565 5.313235 7.832452 6.386302 7.580591 39 H 8.873551 7.092498 9.763118 8.170064 9.456368 40 H 11.188959 10.286271 12.429133 11.619904 12.634275 41 H 11.280949 9.559426 12.219584 10.643043 11.935786 42 H 9.202431 8.555679 10.313740 9.739182 10.565343 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619011 8.171155 10.320200 8.979642 10.031950 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388699 3.254060 0.000000 34 H 10.032381 2.624855 1.777951 0.000000 35 H 8.326781 3.063759 4.292657 4.775905 0.000000 36 H 10.050963 2.499848 4.737042 4.549335 1.775347 37 H 9.100859 2.477794 4.869345 4.902252 1.773624 38 H 8.747132 4.050809 2.622791 3.475662 3.514579 39 H 10.606975 4.337894 4.556501 4.591381 3.577392 40 H 13.994427 4.506911 6.160132 4.655470 6.452714 41 H 13.083771 5.824426 6.625308 6.122561 5.582433 42 H 11.833098 4.954415 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729058 5.470219 5.943577 44 H 11.002456 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938983 7.127577 6.753814 46 H 4.603559 5.596206 4.531698 6.060923 3.866255 47 H 2.682171 8.978483 7.733172 9.167198 8.252441 48 H 2.681942 8.070510 6.732394 8.385648 6.132720 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743477 2.432440 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530892 5.380096 4.748425 43 H 6.824783 5.582169 6.726582 8.406964 9.393178 44 H 7.344267 8.397224 3.696190 4.729220 7.238663 45 H 8.043407 6.772408 7.496448 9.374161 11.223463 46 H 5.569939 4.956257 4.421259 6.082924 9.538035 47 H 9.782930 8.574594 8.855626 10.817100 13.327636 48 H 7.892312 7.242845 6.477918 8.146331 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691184 0.000000 44 H 5.900959 4.174074 9.359440 0.000000 45 H 11.715391 9.233243 2.257574 10.081037 0.000000 46 H 8.547024 8.025165 4.805811 7.450751 4.302911 47 H 13.267592 11.113095 4.708483 11.232132 2.452896 48 H 10.589180 10.151828 6.355261 8.959651 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92411 -24.72546 -24.71592 -19.15181 -14.43744 Alpha occ. eigenvalues -- -14.37628 -14.34444 -14.34383 -14.33871 -10.28976 Alpha occ. eigenvalues -- -10.28646 -10.27667 -10.26601 -10.26448 -10.24866 Alpha occ. eigenvalues -- -10.24579 -10.24063 -10.23897 -10.23798 -10.22895 Alpha occ. eigenvalues -- -10.22394 -10.21923 -10.21673 -10.21592 -10.21224 Alpha occ. eigenvalues -- -10.20897 -10.20870 -10.20855 -10.20480 -10.20292 Alpha occ. eigenvalues -- -10.18136 -7.98532 -5.94908 -5.94550 -5.94275 Alpha occ. eigenvalues -- -1.23351 -1.22748 -1.09261 -1.03488 -0.97515 Alpha occ. eigenvalues -- -0.91627 -0.91488 -0.87890 -0.87803 -0.85614 Alpha occ. eigenvalues -- -0.82495 -0.80817 -0.79909 -0.77253 -0.76647 Alpha occ. eigenvalues -- -0.76534 -0.74641 -0.72956 -0.67428 -0.65860 Alpha occ. eigenvalues -- -0.64029 -0.63997 -0.63810 -0.62695 -0.60966 Alpha occ. eigenvalues -- -0.60166 -0.58973 -0.56568 -0.56161 -0.54775 Alpha occ. eigenvalues -- -0.54227 -0.53642 -0.51981 -0.51715 -0.49964 Alpha occ. eigenvalues -- -0.49527 -0.48543 -0.47762 -0.47599 -0.46709 Alpha occ. eigenvalues -- -0.46553 -0.45816 -0.45263 -0.44775 -0.44337 Alpha occ. eigenvalues -- -0.43942 -0.43666 -0.43388 -0.43109 -0.42675 Alpha occ. eigenvalues -- -0.41535 -0.40550 -0.40238 -0.39341 -0.38941 Alpha occ. eigenvalues -- -0.37960 -0.37701 -0.37245 -0.36955 -0.36712 Alpha occ. eigenvalues -- -0.36411 -0.36133 -0.35969 -0.35360 -0.34957 Alpha occ. eigenvalues -- -0.33778 -0.32775 -0.30512 -0.29864 -0.29513 Alpha occ. eigenvalues -- -0.29140 -0.28482 -0.27853 -0.27410 -0.27178 Alpha occ. eigenvalues -- -0.26505 -0.25109 -0.23018 Alpha virt. eigenvalues -- -0.06652 -0.03298 -0.01847 -0.01619 -0.00907 Alpha virt. eigenvalues -- -0.00668 0.00903 0.02776 0.03323 0.03850 Alpha virt. eigenvalues -- 0.07638 0.08174 0.09425 0.10123 0.10344 Alpha virt. eigenvalues -- 0.11860 0.12083 0.12255 0.13128 0.13957 Alpha virt. eigenvalues -- 0.14100 0.14369 0.14666 0.14907 0.15909 Alpha virt. eigenvalues -- 0.16424 0.16859 0.16991 0.17486 0.17604 Alpha virt. eigenvalues -- 0.18132 0.19170 0.19314 0.20147 0.20612 Alpha virt. eigenvalues -- 0.20831 0.21537 0.22114 0.22973 0.23678 Alpha virt. eigenvalues -- 0.24293 0.24725 0.25349 0.26097 0.26909 Alpha virt. eigenvalues -- 0.28352 0.29476 0.29578 0.30402 0.31489 Alpha virt. eigenvalues -- 0.32417 0.32603 0.33650 0.34553 0.35853 Alpha virt. eigenvalues -- 0.36675 0.37443 0.37941 0.39422 0.39639 Alpha virt. eigenvalues -- 0.42205 0.42806 0.43815 0.44176 0.47279 Alpha virt. eigenvalues -- 0.47888 0.48928 0.49187 0.49985 0.50693 Alpha virt. eigenvalues -- 0.51097 0.51511 0.51614 0.52178 0.53203 Alpha virt. eigenvalues -- 0.53402 0.53658 0.53808 0.54062 0.55317 Alpha virt. eigenvalues -- 0.55925 0.56148 0.56418 0.57242 0.57425 Alpha virt. eigenvalues -- 0.57876 0.58007 0.58287 0.58704 0.59221 Alpha virt. eigenvalues -- 0.59512 0.59770 0.60641 0.61164 0.61433 Alpha virt. eigenvalues -- 0.62367 0.63395 0.63527 0.64271 0.64511 Alpha virt. eigenvalues -- 0.64615 0.64848 0.64985 0.65324 0.66518 Alpha virt. eigenvalues -- 0.67342 0.68434 0.69820 0.70096 0.71225 Alpha virt. eigenvalues -- 0.71581 0.72635 0.73108 0.73624 0.74748 Alpha virt. eigenvalues -- 0.75867 0.76423 0.77290 0.77340 0.77778 Alpha virt. eigenvalues -- 0.78247 0.78748 0.78841 0.79500 0.79626 Alpha virt. eigenvalues -- 0.80495 0.80820 0.81431 0.81858 0.82479 Alpha virt. eigenvalues -- 0.82737 0.82973 0.83319 0.84400 0.85118 Alpha virt. eigenvalues -- 0.85786 0.85952 0.86581 0.86851 0.87328 Alpha virt. eigenvalues -- 0.87851 0.88334 0.88953 0.89210 0.90546 Alpha virt. eigenvalues -- 0.91443 0.92036 0.93096 0.93752 0.94163 Alpha virt. eigenvalues -- 0.94653 0.95092 0.96326 0.96887 0.97663 Alpha virt. eigenvalues -- 0.97956 0.98562 0.99450 1.00613 1.01328 Alpha virt. eigenvalues -- 1.02629 1.03900 1.04444 1.05974 1.08061 Alpha virt. eigenvalues -- 1.09556 1.10696 1.11613 1.12088 1.13129 Alpha virt. eigenvalues -- 1.13938 1.14536 1.15581 1.16338 1.16734 Alpha virt. eigenvalues -- 1.17716 1.18376 1.20032 1.20959 1.21331 Alpha virt. eigenvalues -- 1.22020 1.22572 1.24790 1.25964 1.26834 Alpha virt. eigenvalues -- 1.27192 1.27633 1.29695 1.29871 1.31401 Alpha virt. eigenvalues -- 1.32021 1.32992 1.33734 1.34676 1.35037 Alpha virt. eigenvalues -- 1.35365 1.36467 1.36822 1.37124 1.37347 Alpha virt. eigenvalues -- 1.37922 1.38414 1.38756 1.39971 1.40557 Alpha virt. eigenvalues -- 1.41631 1.42614 1.43040 1.43650 1.44993 Alpha virt. eigenvalues -- 1.45737 1.46620 1.47430 1.48215 1.49094 Alpha virt. eigenvalues -- 1.50607 1.51173 1.52257 1.52601 1.54243 Alpha virt. eigenvalues -- 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0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000464 0.000001 0.000190 3 F 0.000000 0.000000 -0.000022 -0.001782 -0.001115 0.000000 4 O 0.000196 0.280541 0.021341 0.000000 0.000003 0.000002 5 N 0.000001 -0.008312 0.000055 0.000000 -0.000001 -0.041716 6 N -0.000335 0.000031 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059353 0.000063 0.000000 -0.000001 0.003443 8 N 0.000000 0.000345 -0.000001 0.000000 0.000000 -0.031167 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004349 -0.028821 -0.014017 -0.000084 -0.000095 0.000002 11 C -0.029462 0.005885 0.000039 0.000002 0.000001 0.000007 12 C -0.000064 -0.009100 0.000556 0.000002 0.000001 0.001187 13 C 0.000041 0.000078 -0.039954 0.005651 0.003945 0.000041 14 C 0.380027 0.000020 0.000335 0.000000 -0.000001 -0.000000 15 C -0.001912 0.000049 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000049 0.000029 0.005698 -0.030779 0.000255 0.000161 17 C 0.000004 0.000470 0.364679 -0.000157 -0.033577 0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.356147 0.006071 -0.000005 20 C 0.000001 -0.000060 -0.032867 0.005851 0.367311 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389072 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003440 -0.031595 -0.036600 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000727 0.000011 -0.000000 0.000000 0.005191 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004379 -0.000197 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000546 -0.000022 -0.000000 -0.000000 -0.000043 34 H -0.000006 0.000074 -0.000043 -0.000000 0.000000 0.001951 35 H -0.029284 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028627 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.591624 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364310 -0.000054 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000054 0.573277 0.000010 -0.005294 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559778 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005294 -0.000122 0.574320 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.504538 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000131 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030800 0.000000 -0.000021 0.000146 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000240 -0.000000 -0.000000 5 N 0.000000 0.005184 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004499 -0.000000 -0.000009 0.019063 0.000001 -0.000002 7 N 0.000000 -0.048156 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041336 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000560 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002160 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004408 0.000000 -0.012466 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005783 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357151 -0.000000 0.005167 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007392 0.000000 -0.034492 -0.042653 0.002996 0.003260 25 C 0.000000 0.399178 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002758 -0.000000 0.367201 0.005190 -0.030191 0.000547 27 C -0.000243 0.000000 0.005291 0.369969 0.000614 -0.030599 28 C 0.000109 0.000000 -0.035784 0.000479 0.373877 0.004427 29 C 0.000003 -0.000000 0.000541 -0.038065 0.004349 0.374583 30 C -0.000000 -0.000000 0.003745 0.004012 -0.041811 -0.042735 31 C 0.000000 0.000000 -0.000222 -0.000205 -0.006486 -0.006656 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000175 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506810 -0.000000 0.002160 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537073 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002160 -0.000000 0.584513 -0.000144 -0.005163 0.000016 46 H -0.000012 -0.000000 -0.000144 0.573933 0.000015 -0.005191 47 H -0.000001 0.000000 -0.005163 0.000015 0.569837 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005191 -0.000146 0.571620 Mulliken charges: 1 1 S 0.260657 2 F -0.301832 3 F -0.300125 4 O -0.587930 5 N -0.259155 6 N -0.468412 7 N -0.324444 8 N -0.499494 9 N -0.534372 10 C 0.245636 11 C -0.098745 12 C -0.070873 13 C 0.030839 14 C -0.312891 15 C 0.065038 16 C 0.318394 17 C -0.130253 18 C 0.256004 19 C -0.193303 20 C -0.144425 21 C 0.285443 22 C -0.339751 23 C 0.355121 24 C 0.096246 25 C 0.230253 26 C -0.135496 27 C -0.125182 28 C -0.093031 29 C -0.087031 30 C 0.091078 31 C 0.253676 32 H 0.127084 33 H 0.165305 34 H 0.155097 35 H 0.133362 36 H 0.117024 37 H 0.116559 38 H 0.334497 39 H 0.122611 40 H 0.137538 41 H 0.124898 42 H 0.167297 43 H 0.167248 44 H 0.142556 45 H 0.119668 46 H 0.125396 47 H 0.131723 48 H 0.130497 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260657 2 F -0.301832 3 F -0.300125 4 O -0.253434 5 N -0.259155 6 N -0.468412 7 N -0.324444 8 N -0.499494 9 N -0.534372 10 C 0.245636 11 C 0.028339 12 C 0.249529 13 C 0.030839 14 C 0.054054 15 C 0.065038 16 C 0.318394 17 C -0.007642 18 C 0.256004 19 C -0.055766 20 C -0.019527 21 C 0.452740 22 C -0.172504 23 C 0.355121 24 C 0.096246 25 C 0.372810 26 C -0.015828 27 C 0.000215 28 C 0.038692 29 C 0.043466 30 C 0.091078 31 C 0.253676 Electronic spatial extent (au): = 17591.2674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4471 Y= -3.4279 Z= 5.4623 Tot= 8.4414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8792 YY= -190.6633 ZZ= -166.9864 XY= -5.9580 XZ= 25.9652 YZ= -5.6431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3696 YY= 12.8464 ZZ= 36.5232 XY= -5.9580 XZ= 25.9652 YZ= -5.6431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -636.1993 YYY= 6.3127 ZZZ= -36.9270 XYY= 13.2901 XXY= -144.8454 XXZ= 229.9792 XZZ= -28.1396 YZZ= 15.4033 YYZ= -36.4275 XYZ= 25.7224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26011.0796 YYYY= -3114.1955 ZZZZ= -1955.1872 XXXY= -793.0596 XXXZ= 1674.8718 YYYX= 361.3270 YYYZ= 36.6766 ZZZX= 26.8347 ZZZY= 151.4725 XXYY= -3941.6815 XXZZ= -3420.9184 YYZZ= -830.8077 XXYZ= 104.9563 YYXZ= 59.2656 ZZXY= -56.1733 N-N= 3.075227830981D+03 E-N=-1.035131736413D+04 KE= 1.781548592487D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0 ,1\S,0.7642339287,-1.7797458755,2.5719187497\F,-3.577712426,-1.1393672 993,1.7430480079\F,-7.0494977574,-1.1278885379,-1.4205692799\O,-0.8824 745419,0.2742536666,-1.2798467444\N,-2.1221977194,2.0645941552,0.71224 68498\N,1.551517731,-1.0207103703,0.2403469962\N,-1.7992982851,2.77091 848,-0.4076418188\N,-3.4475240452,3.8185190955,0.7345070139\N,8.667940 6873,0.9976058016,-1.6566775202\C,-1.5736670903,-0.217526286,-0.146145 1833\C,-0.8931983922,-1.5755738947,0.2595279867\C,-1.4431363585,0.8096 71189,1.0145921626\C,-3.058500829,-0.4669065165,-0.4814986969\C,-0.817 7056813,-2.5466441561,-0.9332007413\C,0.4798418995,-1.4016123577,0.870 0181708\C,-3.987538411,-0.9109364645,0.4649112094\C,-3.5476981309,-0.2 593453505,-1.7773327008\C,2.6660037281,-0.9923374877,1.0623512358\C,-5 .3270307321,-1.1406468126,0.1841394179\C,-4.8846410059,-0.4757563616,- 2.1114820964\C,-3.1050916649,2.7057746939,1.3735173214\C,2.4262510656, -1.3732745473,2.3615103241\C,-5.7520178471,-0.9130037833,-1.1191162354 \C,3.9610626995,-0.5716560426,0.4972274138\C,-2.6253418644,3.807702895 8,-0.3476037188\C,5.1406414396,-0.5773269439,1.2647793028\C,4.03275193 84,-0.1507233181,-0.8431230893\C,6.3506104267,-0.1753841562,0.71730401 8\C,5.2379854098,0.2531892844,-1.4020778169\C,6.4084615779,0.244209497 6,-0.6241498788\C,7.6543692395,0.6595186233,-1.1936242825\H,-1.5327525 2,-2.0173267716,1.0279846677\H,-0.3846820831,1.0239199188,1.1751585027 \H,-1.8743186015,0.4215736815,1.9362585556\H,-0.1687141412,-2.14503353 93,-1.7123998923\H,-1.8107426766,-2.7179506234,-1.355518351\H,-0.41458 3852,-3.5083285908,-0.6048281829\H,-1.0726816201,1.2316182687,-1.34725 09643\H,-2.8509434559,0.0740037527,-2.5365682835\H,-6.0072730985,-1.48 30417724,0.9541541634\H,-5.2505691493,-0.3115727698,-3.1183608757\H,-3 .5269085001,2.3367289589,2.2975379464\H,3.1157582381,-1.4358644047,3.1 901939644\H,-2.6268228488,4.5766262884,-1.1076937876\H,5.1200537916,-0 .900989784,2.2994933888\H,3.1281165557,-0.1440492464,-1.4387236361\H,7 .2519861161,-0.1853236364,1.3200124335\H,5.2792758565,0.5762334492,-2. 4365280262\\Version=ES64L-G16RevA.03\HF=-1795.4436901\RMSD=4.895e-09\R MSF=1.813e-06\Dipole=-2.1430499,-1.3486401,2.1490335\Quadrupole=-36.70 50814,9.5509753,27.1541061,-4.4295962,19.3045217,-4.1954711\PG=C01 [X( C22H17F2N5O1S1)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 16 hours 27 minutes 33.4 seconds. Elapsed time: 0 days 4 hours 7 minutes 11.3 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 02:33:10 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-115552.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7642339287,-1.7797458755,2.5719187497 F,0,-3.577712426,-1.1393672993,1.7430480079 F,0,-7.0494977574,-1.1278885379,-1.4205692799 O,0,-0.8824745419,0.2742536666,-1.2798467444 N,0,-2.1221977194,2.0645941552,0.7122468498 N,0,1.551517731,-1.0207103703,0.2403469962 N,0,-1.7992982851,2.77091848,-0.4076418188 N,0,-3.4475240452,3.8185190955,0.7345070139 N,0,8.6679406873,0.9976058016,-1.6566775202 C,0,-1.5736670903,-0.217526286,-0.1461451833 C,0,-0.8931983922,-1.5755738947,0.2595279867 C,0,-1.4431363585,0.809671189,1.0145921626 C,0,-3.058500829,-0.4669065165,-0.4814986969 C,0,-0.8177056813,-2.5466441561,-0.9332007413 C,0,0.4798418995,-1.4016123577,0.8700181708 C,0,-3.987538411,-0.9109364645,0.4649112094 C,0,-3.5476981309,-0.2593453505,-1.7773327008 C,0,2.6660037281,-0.9923374877,1.0623512358 C,0,-5.3270307321,-1.1406468126,0.1841394179 C,0,-4.8846410059,-0.4757563616,-2.1114820964 C,0,-3.1050916649,2.7057746939,1.3735173214 C,0,2.4262510656,-1.3732745473,2.3615103241 C,0,-5.7520178471,-0.9130037833,-1.1191162354 C,0,3.9610626995,-0.5716560426,0.4972274138 C,0,-2.6253418644,3.8077028958,-0.3476037188 C,0,5.1406414396,-0.5773269439,1.2647793028 C,0,4.0327519384,-0.1507233181,-0.8431230893 C,0,6.3506104267,-0.1753841562,0.717304018 C,0,5.2379854098,0.2531892844,-1.4020778169 C,0,6.4084615779,0.2442094976,-0.6241498788 C,0,7.6543692395,0.6595186233,-1.1936242825 H,0,-1.53275252,-2.0173267716,1.0279846677 H,0,-0.3846820831,1.0239199188,1.1751585027 H,0,-1.8743186015,0.4215736815,1.9362585556 H,0,-0.1687141412,-2.1450335393,-1.7123998923 H,0,-1.8107426766,-2.7179506234,-1.355518351 H,0,-0.414583852,-3.5083285908,-0.6048281829 H,0,-1.0726816201,1.2316182687,-1.3472509643 H,0,-2.8509434559,0.0740037527,-2.5365682835 H,0,-6.0072730985,-1.4830417724,0.9541541634 H,0,-5.2505691493,-0.3115727698,-3.1183608757 H,0,-3.5269085001,2.3367289589,2.2975379464 H,0,3.1157582381,-1.4358644047,3.1901939644 H,0,-2.6268228488,4.5766262884,-1.1076937876 H,0,5.1200537916,-0.900989784,2.2994933888 H,0,3.1281165557,-0.1440492464,-1.4387236361 H,0,7.2519861161,-0.1853236364,1.3200124335 H,0,5.2792758565,0.5762334492,-2.4365280262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7239 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3615 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4159 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3628 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3851 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.327 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3281 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3591 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1645 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5722 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5555 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5425 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5399 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5127 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.093 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.089 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3986 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4006 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3877 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.395 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3749 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4743 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3896 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3886 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0838 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0807 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4073 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4067 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3876 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0843 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3886 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4067 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4054 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4315 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2637 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4642 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3945 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2437 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3534 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.4479 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7247 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7355 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1768 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0965 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6082 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9714 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4551 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4737 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4732 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4314 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.0968 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9145 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.5646 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.0885 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9889 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2403 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3204 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7047 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2834 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2267 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9323 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8913 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1759 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.5065 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7133 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8861 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8076 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6071 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2589 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3694 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6873 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.907 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2467 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9167 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8366 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2353 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0018 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7616 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5049 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0228 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4723 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.248 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9808 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7712 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4448 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5083 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0469 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5336 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8194 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.646 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4123 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5491 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0385 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5258 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4153 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0588 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7398 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6952 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.565 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7607 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6479 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5908 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9664 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3792 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6541 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9852 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8965 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1182 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9018 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1923 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9058 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.88 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2417 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8783 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.7015 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1125 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.186 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9923 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9831 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3847 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.32 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.1917 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7232 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.3879 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.3536 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.3578 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.9232 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1279 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.5811 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.2354 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.9913 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.2433 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.9402 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.1669 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1458 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8007 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.0718 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.2733 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4642 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.272 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3178 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6137 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3668 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.883 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3437 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9822 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4528 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8025 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.1518 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.5568 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.16 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.6203 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.9118 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.3715 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8419 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.4496 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.1663 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.7396 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.8047 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1366 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.9809 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.4748 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.857 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0533 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.5976 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.0706 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7685 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.4813 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.3627 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.3875 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8718 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.378 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6563 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9686 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5054 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9989 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.3762 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8394 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8302 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5449 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9919 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.365 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.9752 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0895 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.5704 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.3381 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.3217 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0895 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.968 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6717 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2708 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.988 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4384 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2456 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.328 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.838 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1703 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1057 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.886 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0625 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9849 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5039 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4186 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0196 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.9252 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.906 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0004 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.1902 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.8399 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.8873 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.0826 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9852 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0981 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0064 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9102 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9656 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1185 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1108 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8052 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8643 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.342 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1059 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.6879 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8923 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0171 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0785 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9879 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0627 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9619 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7345 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1647 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0083 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9479 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9167 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0395 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0095 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9861 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.89 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0866 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0365 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9869 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9929 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764234 -1.779746 2.571919 2 9 0 -3.577712 -1.139367 1.743048 3 9 0 -7.049498 -1.127889 -1.420569 4 8 0 -0.882475 0.274254 -1.279847 5 7 0 -2.122198 2.064594 0.712247 6 7 0 1.551518 -1.020710 0.240347 7 7 0 -1.799298 2.770918 -0.407642 8 7 0 -3.447524 3.818519 0.734507 9 7 0 8.667941 0.997606 -1.656678 10 6 0 -1.573667 -0.217526 -0.146145 11 6 0 -0.893198 -1.575574 0.259528 12 6 0 -1.443136 0.809671 1.014592 13 6 0 -3.058501 -0.466907 -0.481499 14 6 0 -0.817706 -2.546644 -0.933201 15 6 0 0.479842 -1.401612 0.870018 16 6 0 -3.987538 -0.910936 0.464911 17 6 0 -3.547698 -0.259345 -1.777333 18 6 0 2.666004 -0.992337 1.062351 19 6 0 -5.327031 -1.140647 0.184139 20 6 0 -4.884641 -0.475756 -2.111482 21 6 0 -3.105092 2.705775 1.373517 22 6 0 2.426251 -1.373275 2.361510 23 6 0 -5.752018 -0.913004 -1.119116 24 6 0 3.961063 -0.571656 0.497227 25 6 0 -2.625342 3.807703 -0.347604 26 6 0 5.140641 -0.577327 1.264779 27 6 0 4.032752 -0.150723 -0.843123 28 6 0 6.350610 -0.175384 0.717304 29 6 0 5.237985 0.253189 -1.402078 30 6 0 6.408462 0.244209 -0.624150 31 6 0 7.654369 0.659519 -1.193624 32 1 0 -1.532753 -2.017327 1.027985 33 1 0 -0.384682 1.023920 1.175159 34 1 0 -1.874319 0.421574 1.936259 35 1 0 -0.168714 -2.145034 -1.712400 36 1 0 -1.810743 -2.717951 -1.355518 37 1 0 -0.414584 -3.508329 -0.604828 38 1 0 -1.072682 1.231618 -1.347251 39 1 0 -2.850943 0.074004 -2.536568 40 1 0 -6.007273 -1.483042 0.954154 41 1 0 -5.250569 -0.311573 -3.118361 42 1 0 -3.526909 2.336729 2.297538 43 1 0 3.115758 -1.435864 3.190194 44 1 0 -2.626823 4.576626 -1.107694 45 1 0 5.120054 -0.900990 2.299493 46 1 0 3.128117 -0.144049 -1.438724 47 1 0 7.251986 -0.185324 1.320012 48 1 0 5.279276 0.576233 -2.436528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466499 0.000000 3 F 8.798823 4.697010 0.000000 4 O 4.665475 4.289583 6.325977 0.000000 5 N 5.154495 3.666939 6.246530 2.951384 0.000000 6 N 2.575301 5.346138 8.760571 3.148371 4.820579 7 N 6.013154 4.804015 6.617500 2.799043 1.362831 8 N 7.242621 5.061101 6.487335 4.816525 2.198463 9 N 9.384204 12.887234 15.862262 9.585180 11.098529 10 C 3.910778 2.904314 5.695405 1.415936 2.499159 11 C 2.852353 3.098019 6.397122 2.406585 3.868620 12 C 3.742036 2.980908 6.412132 2.421872 1.458550 13 C 5.065590 2.381259 4.152928 2.433468 2.951303 14 C 3.921292 4.093943 6.409807 2.842855 5.066825 15 C 1.766445 4.158690 7.874812 3.047352 4.337060 16 C 5.270071 1.361533 3.602457 3.753702 3.520576 17 C 6.310338 3.628832 3.625500 2.763266 3.691985 18 C 2.552554 6.282432 10.028671 4.436422 5.691597 19 C 6.573693 2.343142 2.354176 4.888689 4.563269 20 C 7.452813 4.123814 2.364158 4.155896 4.696586 21 C 6.043818 3.891663 6.169460 4.229972 1.347023 22 C 1.723889 6.040264 10.205594 5.188593 5.935267 23 C 7.539000 3.601504 1.349260 5.014765 5.039402 24 C 3.997942 7.662082 11.190164 5.228136 6.633408 25 C 7.157683 5.454479 6.714497 4.048694 2.101158 26 C 4.723068 8.749533 12.494547 6.593803 7.748153 27 C 4.999944 8.098448 11.140222 4.952856 6.723854 28 C 6.100916 10.027612 13.602965 7.517201 8.763904 29 C 6.319804 9.462957 12.364868 6.121717 7.869171 30 C 6.794745 10.355751 13.551148 7.320423 8.824506 31 C 8.222122 11.748178 14.813846 8.545968 10.059217 32 H 2.777827 2.337518 6.100901 3.316668 4.136329 33 H 3.336389 3.898430 7.469126 2.614737 2.077559 34 H 3.494543 2.318495 6.360158 3.368797 2.063774 35 H 4.399911 4.957091 6.961676 2.559200 5.236027 36 H 4.789102 3.900669 5.475133 3.133799 5.219712 37 H 3.803857 4.596725 7.096056 3.870723 5.975625 38 H 5.272804 4.631058 6.426117 0.978401 2.457003 39 H 6.527062 4.507281 4.507533 2.343996 3.879216 40 H 6.968393 2.577447 2.617571 5.860240 5.266693 41 H 8.409083 5.207398 2.604806 4.775309 5.486933 42 H 5.952693 3.520410 6.183569 4.903521 2.135513 43 H 2.455644 6.854538 11.166307 6.236316 6.769757 44 H 8.089640 6.457825 7.224918 4.645729 3.142791 45 H 4.451920 8.718807 12.727464 7.086834 7.985252 46 H 4.934440 7.488823 10.225072 4.035475 6.088561 47 H 6.797086 10.879868 14.592178 8.552189 9.659546 48 H 7.142883 9.942755 12.487388 6.276645 8.179964 6 7 8 9 10 6 N 0.000000 7 N 5.101402 0.000000 8 N 6.975153 2.262437 0.000000 9 N 7.636477 10.689613 12.667273 0.000000 10 C 3.249809 3.008337 4.536138 10.423473 0.000000 11 C 2.506966 4.489780 5.987188 10.085062 1.572228 12 C 3.594121 2.448692 3.626180 10.459679 1.555469 13 C 4.698939 3.474846 4.471564 11.875827 1.542525 14 C 3.052689 5.432882 7.086078 10.151976 2.572105 15 C 1.300024 4.923099 6.533937 8.898618 2.579059 16 C 5.544693 4.371018 4.767814 12.973235 2.584760 17 C 5.536489 3.757054 4.790444 12.280729 2.561117 18 C 1.385126 6.021785 7.786337 6.883040 4.476115 19 C 6.879824 5.300514 5.331864 14.276553 3.879301 20 C 6.874025 4.792005 5.348435 13.640019 3.858987 21 C 6.070814 2.209495 1.328079 12.276164 3.633225 22 C 2.321378 6.534356 8.006441 7.792663 4.860395 23 C 7.429763 5.449906 5.579778 14.555913 4.346145 24 C 2.464456 6.721112 8.614935 5.408936 5.583240 25 C 6.411351 1.326979 1.359067 11.711044 4.165222 26 C 3.758704 7.884827 9.662362 4.843260 6.870379 27 C 2.843819 6.537465 8.613845 4.844121 5.649971 28 C 4.896259 8.738834 10.580879 3.518766 7.971292 29 C 4.232071 7.539975 9.628844 3.519030 6.942446 30 C 5.092866 8.590603 10.571759 2.595952 8.009748 31 C 6.490319 9.718416 11.702521 1.164495 9.328616 32 H 3.335617 5.005933 6.148949 10.970477 2.149311 33 H 2.967028 2.749254 4.169527 9.485250 2.168114 34 H 4.085664 3.319476 3.931720 11.152589 2.198919 35 H 2.834876 5.341141 7.232006 9.379006 2.853477 36 H 4.090502 5.570124 7.054977 11.121999 2.787635 37 H 3.281482 6.433138 8.042092 10.193237 3.518983 38 H 3.805243 1.944295 4.082358 9.748345 1.947732 39 H 5.318959 3.593276 5.007718 11.589303 2.725903 40 H 7.606483 6.136588 5.891274 15.110657 4.740153 41 H 7.619198 5.362930 5.929015 14.056151 4.728903 42 H 6.426107 3.239005 2.155242 12.889663 4.038683 43 H 3.364639 7.402650 8.758745 7.761486 5.882705 44 H 7.113784 2.106051 2.154526 11.860963 5.001761 45 H 4.121755 8.287878 9.905874 5.643001 7.159202 46 H 2.464442 5.817180 7.978968 5.660436 4.876774 47 H 5.861646 9.677288 11.439104 3.502133 8.946665 48 H 4.859225 7.683699 9.834883 3.502681 7.269026 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542990 2.545062 0.000000 14 C 1.539896 3.930638 3.090389 0.000000 15 C 1.512680 2.934028 3.901300 2.499265 0.000000 16 C 3.171571 3.120356 1.398558 3.831200 4.512467 17 C 3.595501 3.656066 1.400565 3.660212 4.953213 18 C 3.694944 4.487154 5.952269 4.305151 2.232443 19 C 4.455751 4.424706 2.458298 4.853791 5.853059 20 C 4.771048 4.823756 2.447797 4.713479 6.206789 21 C 4.946048 2.546788 3.675481 6.175839 5.475024 22 C 3.934209 4.642370 6.243934 4.770238 2.452317 23 C 5.093897 5.107522 2.803675 5.201037 6.559838 24 C 4.962681 5.601883 7.088240 5.365010 3.598152 25 C 5.687583 3.498769 4.298586 6.632360 6.185607 26 C 6.197923 6.732940 8.383771 6.649152 4.749562 27 C 5.245095 5.861639 7.107504 5.410683 4.137964 28 C 7.392081 7.861374 9.489652 7.728635 5.999407 29 C 6.610350 7.126525 8.378406 6.688072 5.526366 30 C 7.576723 8.040697 9.494704 7.752540 6.331651 31 C 8.953670 9.362872 10.795441 9.062194 7.744722 32 H 1.093024 2.828450 2.647688 2.153536 2.110591 33 H 2.802559 1.091792 3.480860 4.169127 2.593014 34 H 2.786148 1.089039 2.835002 4.261519 3.162744 35 H 2.176617 4.217928 3.561193 1.090703 2.764450 36 H 2.180662 4.265756 2.718089 1.092621 3.454350 37 H 2.170651 4.724994 4.031843 1.093240 2.722760 38 H 3.239488 2.427669 2.752815 3.809425 3.776310 39 H 3.791046 3.890227 2.135176 3.684106 4.987625 40 H 5.161863 5.107987 3.433495 5.623608 6.488172 41 H 5.656369 5.730186 3.432540 5.424090 7.066326 42 H 5.137706 2.884434 3.975276 6.451727 5.662778 43 H 4.967902 5.528037 7.248564 5.805890 3.511758 44 H 6.536384 4.482763 5.100558 7.351485 7.021542 45 H 6.385587 6.903101 8.649341 6.958123 4.881146 46 H 4.593941 5.274912 6.268553 4.647314 3.731637 47 H 8.330753 8.757194 10.470476 8.704753 6.895201 48 H 7.070957 7.560129 8.627213 7.013240 6.154648 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680807 6.871039 0.000000 19 C 1.387746 2.791073 8.042503 0.000000 20 C 2.762603 1.394957 8.206845 2.430569 0.000000 21 C 3.832085 4.349218 6.861370 4.598542 5.043229 22 C 6.704293 7.352478 1.374921 8.056577 8.617560 23 C 2.371188 2.391557 8.696446 1.389572 1.388639 24 C 7.955904 7.851920 1.474285 9.310771 9.222854 25 C 4.978084 4.408599 7.281943 5.662865 5.154001 26 C 9.169229 9.211015 2.517348 10.538371 10.579024 27 C 8.161736 7.638571 2.491415 9.467880 9.013006 28 C 10.367356 10.208172 3.789828 11.729591 11.589786 29 C 9.484257 8.808618 3.773571 10.773970 10.173602 30 C 10.516522 10.035363 4.287112 11.844532 11.413355 31 C 11.863856 11.254836 5.718553 13.177844 12.623711 32 H 2.750841 3.875604 4.322191 3.984619 4.844362 33 H 4.150746 4.513163 3.658511 5.485825 5.770673 34 H 2.899335 4.129723 4.835017 4.175126 5.123617 35 H 4.565862 3.870086 4.130808 5.586939 5.018538 36 H 3.364179 3.039684 5.372624 4.150026 3.879145 37 H 4.544974 4.663375 4.312739 5.510038 5.607844 38 H 4.046092 2.921241 4.972920 5.106103 4.246200 39 H 3.357206 1.083064 6.672781 3.874098 2.149153 40 H 2.155456 3.874011 8.687821 1.082999 3.416585 41 H 3.846339 2.168145 8.978526 3.405836 1.083819 42 H 3.757397 4.831625 7.138665 4.449611 5.403052 43 H 7.626240 8.394175 2.219619 8.966839 9.645515 44 H 5.868388 4.968204 7.983512 6.453462 5.624225 45 H 9.290534 9.600112 2.749769 10.661788 10.942187 46 H 7.405706 6.685391 2.681141 8.666972 8.047790 47 H 11.295336 11.235311 4.663571 12.666275 12.615753 48 H 9.823638 8.890905 4.640233 11.059354 10.223382 21 22 23 24 25 21 C 0.000000 22 C 6.943380 0.000000 23 C 5.129815 8.900039 0.000000 24 C 7.838366 2.544364 9.852564 0.000000 25 C 2.099205 7.726605 5.714578 7.954448 0.000000 26 C 8.875962 3.033853 11.155522 1.407329 9.063044 27 C 8.001368 3.787499 9.818297 1.406721 7.761758 28 C 9.906664 4.420289 12.263365 2.432160 9.877587 29 C 9.128310 4.971502 11.055327 2.432748 8.693584 30 C 10.027845 5.233395 12.225440 2.812985 9.715172 31 C 11.249150 6.641118 13.498503 4.244442 10.784214 32 H 4.989923 4.226914 4.861252 5.705583 6.084157 33 H 3.204467 3.880118 6.150095 4.678777 3.884432 34 H 2.655006 4.679446 5.113997 6.091715 4.152822 35 H 6.455659 4.891442 5.748318 4.940954 6.582762 36 H 6.208041 5.794529 4.341356 6.430629 6.653091 37 H 7.054627 4.629035 5.957215 5.383758 7.647087 38 H 3.702217 5.725636 5.152440 5.656190 3.169584 39 H 4.720125 7.344016 3.376327 7.484933 4.333933 40 H 5.113189 8.550850 2.165306 10.020336 6.412801 41 H 5.821033 9.491563 2.147126 9.899206 5.615812 42 H 1.080712 7.014865 5.213962 8.232225 3.158063 43 H 7.691064 1.079840 9.873246 2.951858 8.542321 44 H 3.144079 8.542263 6.316883 8.513567 1.081195 45 H 9.028798 2.735594 11.396885 2.167922 9.442990 46 H 7.408312 4.055291 8.919093 2.150477 7.064642 47 H 10.753156 5.077762 13.250773 3.414148 10.783636 48 H 9.452461 5.912825 11.209052 3.415005 8.791415 26 27 28 29 30 26 C 0.000000 27 C 2.419228 0.000000 28 C 1.387556 2.794281 0.000000 29 C 2.794881 1.388583 2.431746 0.000000 30 C 2.418748 2.418247 1.406735 1.405442 0.000000 31 C 3.727246 3.727661 2.459369 2.459160 1.431457 32 H 6.831095 6.161176 8.101647 7.543430 8.420628 33 H 5.753366 4.996696 6.856539 6.233022 7.070520 34 H 7.117468 6.553317 8.336166 7.858607 8.671309 35 H 6.285742 4.731303 7.230807 5.922852 7.081808 36 H 7.731104 6.403096 8.795961 7.649471 8.767246 37 H 6.553376 5.577553 7.656658 6.836385 7.786903 38 H 6.978565 5.313235 7.832452 6.386302 7.580591 39 H 8.873551 7.092498 9.763118 8.170064 9.456368 40 H 11.188959 10.286271 12.429133 11.619904 12.634275 41 H 11.280949 9.559426 12.219584 10.643043 11.935786 42 H 9.202431 8.555679 10.313740 9.739182 10.565343 43 H 2.923091 4.331294 4.262425 5.333452 5.311663 44 H 9.619011 8.171155 10.320200 8.979642 10.031950 45 H 1.084350 3.408983 2.131689 3.879132 3.393990 46 H 3.398075 1.083120 3.877358 2.147251 3.402196 47 H 2.148137 3.878637 1.084359 3.414421 2.162360 48 H 3.879381 2.149704 3.414578 1.084504 2.161022 31 32 33 34 35 31 C 0.000000 32 H 9.823658 0.000000 33 H 8.388699 3.254060 0.000000 34 H 10.032381 2.624855 1.777951 0.000000 35 H 8.326781 3.063759 4.292657 4.775905 0.000000 36 H 10.050963 2.499848 4.737042 4.549335 1.775347 37 H 9.100859 2.477794 4.869345 4.902252 1.773624 38 H 8.747132 4.050809 2.622791 3.475662 3.514579 39 H 10.606975 4.337894 4.556501 4.591381 3.577392 40 H 13.994427 4.506911 6.160132 4.655470 6.452714 41 H 13.083771 5.824426 6.625308 6.122561 5.582433 42 H 11.833098 4.954415 3.585637 2.555268 6.887907 43 H 6.648871 5.159641 4.729058 5.470219 5.943577 44 H 11.002456 7.017003 4.781248 5.205417 7.182526 45 H 4.589097 6.864603 5.938983 7.127577 6.753814 46 H 4.603559 5.596206 4.531698 6.060923 3.866255 47 H 2.682171 8.978483 7.733172 9.167198 8.252441 48 H 2.681942 8.070510 6.732394 8.385648 6.132720 36 37 38 39 40 36 H 0.000000 37 H 1.771297 0.000000 38 H 4.017947 4.842663 0.000000 39 H 3.204981 4.743477 2.432440 0.000000 40 H 4.946762 6.149015 6.084081 4.957010 0.000000 41 H 4.553095 6.318532 4.793017 2.499071 4.304686 42 H 6.468372 7.230145 4.530892 5.380096 4.748425 43 H 6.824783 5.582169 6.726582 8.406964 9.393178 44 H 7.344267 8.397224 3.696190 4.729220 7.238663 45 H 8.043407 6.772408 7.496448 9.374161 11.223463 46 H 5.569939 4.956257 4.421259 6.082924 9.538035 47 H 9.782930 8.574594 8.855626 10.817100 13.327636 48 H 7.892312 7.242845 6.477918 8.146331 11.963425 41 42 43 44 45 41 H 0.000000 42 H 6.270285 0.000000 43 H 10.538374 7.691184 0.000000 44 H 5.900959 4.174074 9.359440 0.000000 45 H 11.715391 9.233243 2.257574 10.081037 0.000000 46 H 8.547024 8.025165 4.805811 7.450751 4.302911 47 H 13.267592 11.113095 4.708483 11.232132 2.452896 48 H 10.589180 10.151828 6.355261 8.959651 4.963611 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478287 4.310818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690335 0.0620736 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2278309813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115552.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44369012 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13203012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.73D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.73D+01 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.78D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.25D-03 6.66D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.11D-05 2.55D-04. 124 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.52D-08 1.19D-05. 38 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.80D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.23D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 885 with 147 vectors. Isotropic polarizability for W= 0.000000 373.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92411 -24.72546 -24.71592 -19.15181 -14.43744 Alpha occ. eigenvalues -- -14.37628 -14.34444 -14.34383 -14.33871 -10.28976 Alpha occ. eigenvalues -- -10.28646 -10.27667 -10.26600 -10.26448 -10.24866 Alpha occ. eigenvalues -- -10.24579 -10.24063 -10.23897 -10.23798 -10.22895 Alpha occ. eigenvalues -- -10.22394 -10.21923 -10.21673 -10.21592 -10.21223 Alpha occ. eigenvalues -- -10.20897 -10.20870 -10.20855 -10.20480 -10.20292 Alpha occ. eigenvalues -- -10.18136 -7.98532 -5.94908 -5.94550 -5.94275 Alpha occ. eigenvalues -- -1.23351 -1.22748 -1.09261 -1.03488 -0.97515 Alpha occ. eigenvalues -- -0.91627 -0.91488 -0.87890 -0.87803 -0.85614 Alpha occ. eigenvalues -- -0.82495 -0.80817 -0.79909 -0.77253 -0.76647 Alpha occ. eigenvalues -- -0.76534 -0.74641 -0.72956 -0.67428 -0.65860 Alpha occ. eigenvalues -- -0.64029 -0.63997 -0.63810 -0.62695 -0.60966 Alpha occ. eigenvalues -- -0.60166 -0.58973 -0.56568 -0.56161 -0.54775 Alpha occ. eigenvalues -- -0.54227 -0.53642 -0.51981 -0.51715 -0.49964 Alpha occ. eigenvalues -- -0.49527 -0.48543 -0.47762 -0.47599 -0.46709 Alpha occ. eigenvalues -- -0.46553 -0.45816 -0.45263 -0.44775 -0.44337 Alpha occ. eigenvalues -- -0.43942 -0.43666 -0.43388 -0.43109 -0.42675 Alpha occ. eigenvalues -- -0.41535 -0.40550 -0.40238 -0.39341 -0.38941 Alpha occ. eigenvalues -- -0.37960 -0.37701 -0.37245 -0.36955 -0.36712 Alpha occ. eigenvalues -- -0.36411 -0.36133 -0.35969 -0.35360 -0.34957 Alpha occ. eigenvalues -- -0.33778 -0.32775 -0.30512 -0.29864 -0.29513 Alpha occ. eigenvalues -- -0.29140 -0.28482 -0.27853 -0.27410 -0.27178 Alpha occ. eigenvalues -- -0.26505 -0.25109 -0.23018 Alpha virt. eigenvalues -- -0.06652 -0.03298 -0.01847 -0.01619 -0.00907 Alpha virt. eigenvalues -- -0.00668 0.00903 0.02776 0.03323 0.03850 Alpha virt. eigenvalues -- 0.07638 0.08174 0.09425 0.10123 0.10344 Alpha virt. eigenvalues -- 0.11860 0.12083 0.12255 0.13128 0.13957 Alpha virt. eigenvalues -- 0.14100 0.14369 0.14666 0.14907 0.15909 Alpha virt. eigenvalues -- 0.16424 0.16859 0.16991 0.17486 0.17604 Alpha virt. eigenvalues -- 0.18132 0.19170 0.19314 0.20147 0.20612 Alpha virt. eigenvalues -- 0.20831 0.21537 0.22114 0.22973 0.23678 Alpha virt. eigenvalues -- 0.24293 0.24725 0.25349 0.26097 0.26909 Alpha virt. eigenvalues -- 0.28352 0.29476 0.29578 0.30402 0.31489 Alpha virt. eigenvalues -- 0.32417 0.32603 0.33650 0.34553 0.35853 Alpha virt. eigenvalues -- 0.36675 0.37443 0.37941 0.39422 0.39639 Alpha virt. eigenvalues -- 0.42205 0.42806 0.43815 0.44176 0.47279 Alpha virt. eigenvalues -- 0.47888 0.48928 0.49187 0.49985 0.50693 Alpha virt. eigenvalues -- 0.51097 0.51511 0.51614 0.52178 0.53203 Alpha virt. eigenvalues -- 0.53402 0.53658 0.53808 0.54062 0.55317 Alpha virt. eigenvalues -- 0.55925 0.56148 0.56418 0.57242 0.57425 Alpha virt. eigenvalues -- 0.57876 0.58007 0.58287 0.58704 0.59221 Alpha virt. eigenvalues -- 0.59512 0.59770 0.60641 0.61164 0.61433 Alpha virt. eigenvalues -- 0.62367 0.63395 0.63527 0.64271 0.64511 Alpha virt. eigenvalues -- 0.64615 0.64848 0.64985 0.65324 0.66518 Alpha virt. eigenvalues -- 0.67342 0.68434 0.69820 0.70096 0.71225 Alpha virt. eigenvalues -- 0.71581 0.72635 0.73108 0.73624 0.74748 Alpha virt. eigenvalues -- 0.75867 0.76423 0.77290 0.77340 0.77778 Alpha virt. eigenvalues -- 0.78247 0.78748 0.78841 0.79500 0.79626 Alpha virt. eigenvalues -- 0.80495 0.80820 0.81431 0.81858 0.82479 Alpha virt. eigenvalues -- 0.82737 0.82973 0.83319 0.84400 0.85118 Alpha virt. eigenvalues -- 0.85786 0.85952 0.86581 0.86851 0.87328 Alpha virt. eigenvalues -- 0.87851 0.88334 0.88953 0.89210 0.90546 Alpha virt. eigenvalues -- 0.91443 0.92036 0.93096 0.93752 0.94163 Alpha virt. eigenvalues -- 0.94653 0.95092 0.96326 0.96887 0.97663 Alpha virt. eigenvalues -- 0.97956 0.98562 0.99450 1.00613 1.01328 Alpha virt. eigenvalues -- 1.02629 1.03900 1.04444 1.05974 1.08061 Alpha virt. eigenvalues -- 1.09556 1.10696 1.11613 1.12088 1.13129 Alpha virt. eigenvalues -- 1.13938 1.14536 1.15581 1.16338 1.16734 Alpha virt. eigenvalues -- 1.17716 1.18376 1.20032 1.20959 1.21331 Alpha virt. eigenvalues -- 1.22020 1.22571 1.24790 1.25964 1.26834 Alpha virt. eigenvalues -- 1.27192 1.27633 1.29695 1.29871 1.31401 Alpha virt. eigenvalues -- 1.32021 1.32992 1.33734 1.34676 1.35037 Alpha virt. eigenvalues -- 1.35365 1.36467 1.36822 1.37124 1.37347 Alpha virt. eigenvalues -- 1.37922 1.38414 1.38756 1.39971 1.40557 Alpha virt. eigenvalues -- 1.41631 1.42614 1.43040 1.43650 1.44993 Alpha virt. eigenvalues -- 1.45737 1.46620 1.47430 1.48215 1.49094 Alpha virt. eigenvalues -- 1.50607 1.51173 1.52257 1.52601 1.54243 Alpha virt. eigenvalues -- 1.55658 1.57254 1.58897 1.61681 1.62555 Alpha virt. eigenvalues -- 1.63865 1.65297 1.67086 1.67748 1.69763 Alpha virt. eigenvalues -- 1.71183 1.72118 1.73878 1.74076 1.74709 Alpha virt. eigenvalues -- 1.75533 1.75882 1.76825 1.77004 1.78523 Alpha virt. eigenvalues -- 1.79128 1.79921 1.80180 1.80735 1.81135 Alpha virt. eigenvalues -- 1.81442 1.82317 1.83935 1.84281 1.84981 Alpha virt. eigenvalues -- 1.85984 1.87125 1.88229 1.88933 1.89781 Alpha virt. eigenvalues -- 1.90648 1.91127 1.91237 1.92407 1.92574 Alpha virt. eigenvalues -- 1.93067 1.93215 1.94000 1.94697 1.95392 Alpha virt. eigenvalues -- 1.96234 1.96289 1.96987 1.97219 1.98891 Alpha virt. eigenvalues -- 1.99268 2.00084 2.02026 2.02629 2.04003 Alpha virt. eigenvalues -- 2.04592 2.05170 2.05574 2.06107 2.07121 Alpha virt. eigenvalues -- 2.07281 2.08726 2.09777 2.10467 2.11217 Alpha virt. eigenvalues -- 2.11461 2.12141 2.13486 2.14362 2.14910 Alpha virt. eigenvalues -- 2.16193 2.16961 2.18528 2.19897 2.21238 Alpha virt. eigenvalues -- 2.21887 2.23117 2.23651 2.24891 2.25081 Alpha virt. eigenvalues -- 2.26069 2.26448 2.26993 2.27222 2.29240 Alpha virt. eigenvalues -- 2.29306 2.30009 2.30332 2.31031 2.32187 Alpha virt. eigenvalues -- 2.33616 2.34278 2.35154 2.36271 2.37220 Alpha virt. eigenvalues -- 2.37742 2.38949 2.39721 2.40048 2.40401 Alpha virt. eigenvalues -- 2.41090 2.43168 2.44615 2.45048 2.46040 Alpha virt. eigenvalues -- 2.47121 2.47980 2.48222 2.49105 2.49354 Alpha virt. eigenvalues -- 2.49654 2.51669 2.52429 2.53279 2.55042 Alpha virt. eigenvalues -- 2.56104 2.56361 2.57117 2.57630 2.57931 Alpha virt. eigenvalues -- 2.58203 2.58899 2.59277 2.60170 2.60484 Alpha virt. eigenvalues -- 2.60962 2.63105 2.64032 2.64862 2.65251 Alpha virt. eigenvalues -- 2.66923 2.67505 2.68017 2.68095 2.69339 Alpha virt. eigenvalues -- 2.70773 2.72021 2.74191 2.74763 2.75275 Alpha virt. eigenvalues -- 2.76191 2.77670 2.78314 2.79335 2.81201 Alpha virt. eigenvalues -- 2.81986 2.82928 2.83162 2.85902 2.87891 Alpha virt. eigenvalues -- 2.88930 2.90410 2.90564 2.92548 2.93244 Alpha virt. eigenvalues -- 2.95094 2.96922 3.00050 3.02825 3.04096 Alpha virt. eigenvalues -- 3.05106 3.05517 3.07375 3.09122 3.11678 Alpha virt. eigenvalues -- 3.12488 3.17094 3.17712 3.18761 3.18982 Alpha virt. eigenvalues -- 3.22770 3.24882 3.25326 3.29908 3.31109 Alpha virt. eigenvalues -- 3.34488 3.35441 3.38113 3.39452 3.44562 Alpha virt. eigenvalues -- 3.45807 3.46563 3.46936 3.48669 3.50947 Alpha virt. eigenvalues -- 3.53207 3.54637 3.55779 3.76780 3.77515 Alpha virt. eigenvalues -- 3.82310 3.94798 4.00734 4.04048 4.04736 Alpha virt. eigenvalues -- 4.06943 4.08646 4.12176 4.13128 4.14090 Alpha virt. eigenvalues -- 4.14673 4.17235 4.20332 4.26528 4.29941 Alpha virt. eigenvalues -- 4.33390 4.35714 4.39456 4.41349 4.41518 Alpha virt. eigenvalues -- 4.42438 4.46362 4.50721 4.56592 4.62328 Alpha virt. eigenvalues -- 4.62502 4.73486 4.83962 4.89245 5.26724 Alpha virt. eigenvalues -- 5.63709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.390058 -0.000077 -0.000000 -0.000013 0.000015 -0.084244 2 F -0.000077 9.101759 -0.000001 0.000014 -0.000323 -0.000000 3 F -0.000000 -0.000001 9.086349 0.000000 -0.000000 -0.000000 4 O -0.000013 0.000014 0.000000 8.233524 -0.005136 0.003522 5 N 0.000015 -0.000323 -0.000000 -0.005136 6.700372 0.000009 6 N -0.084244 -0.000000 -0.000000 0.003522 0.000009 6.916277 7 N -0.000001 -0.000002 -0.000000 -0.018306 0.259592 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074041 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001436 0.001047 0.000000 0.218572 -0.034002 -0.003115 11 C -0.060302 -0.006971 -0.000000 -0.059385 0.003313 -0.058928 12 C 0.002248 -0.004350 -0.000000 -0.041027 0.238402 -0.003387 13 C -0.000145 -0.057925 0.000030 -0.050694 -0.006419 0.000053 14 C 0.003002 0.000085 -0.000000 -0.003312 -0.000069 -0.006542 15 C 0.283910 0.000013 0.000000 -0.003057 0.000288 0.437070 16 C -0.000071 0.271485 0.003292 0.002982 -0.000396 0.000000 17 C 0.000004 0.002875 0.003103 -0.007089 0.001099 0.000001 18 C -0.075945 0.000000 -0.000000 0.000310 -0.000004 0.406213 19 C -0.000001 -0.037146 -0.037759 -0.000054 -0.000041 0.000000 20 C -0.000000 -0.000005 -0.041401 0.000906 -0.000001 0.000000 21 C -0.000001 -0.000016 0.000000 -0.000209 0.390270 -0.000000 22 C 0.307886 0.000000 0.000000 -0.000009 -0.000000 -0.108714 23 C -0.000000 0.002470 0.289430 -0.000013 0.000011 0.000000 24 C 0.004260 0.000000 0.000000 0.000012 -0.000000 -0.062289 25 C 0.000000 -0.000000 0.000000 0.000286 -0.099941 -0.000000 26 C 0.000294 0.000000 0.000000 0.000000 0.000000 0.005121 27 C 0.000138 -0.000000 0.000000 -0.000054 0.000000 -0.010482 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000109 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000790 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001272 0.015377 0.000000 0.003238 -0.000005 0.003936 33 H -0.001003 0.000142 0.000000 -0.000380 -0.036486 0.002440 34 H 0.001289 0.013668 0.000000 0.003431 -0.032561 0.000138 35 H 0.000252 -0.000002 -0.000000 0.007864 -0.000001 0.007137 36 H -0.000197 0.000007 0.000000 -0.000301 -0.000001 0.000277 37 H 0.001341 -0.000000 0.000000 0.000196 0.000001 -0.000335 38 H 0.000014 0.000002 0.000000 0.280541 -0.008312 0.000031 39 H 0.000000 -0.000020 -0.000022 0.021341 0.000055 -0.000000 40 H 0.000000 -0.000464 -0.001782 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001115 0.000003 -0.000001 0.000000 42 H -0.000000 0.000190 0.000000 0.000002 -0.041716 -0.000000 43 H -0.030800 0.000000 -0.000000 -0.000000 0.000000 0.004499 44 H 0.000000 -0.000000 0.000000 0.000004 0.005184 -0.000000 45 H -0.000021 0.000000 0.000000 0.000000 -0.000000 -0.000009 46 H 0.000146 -0.000000 -0.000000 0.000240 -0.000000 0.019063 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 -0.001436 -0.060302 0.002248 2 F -0.000002 0.000001 0.000000 0.001047 -0.006971 -0.004350 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018306 -0.000016 -0.000000 0.218572 -0.059385 -0.041027 5 N 0.259592 -0.074041 0.000000 -0.034002 0.003313 0.238402 6 N 0.000003 0.000000 -0.000000 -0.003115 -0.058928 -0.003387 7 N 6.828374 -0.060964 0.000000 -0.000461 -0.000029 -0.053103 8 N -0.060964 6.749542 0.000000 -0.000169 0.000001 0.005114 9 N 0.000000 0.000000 6.736849 -0.000000 0.000000 0.000000 10 C -0.000461 -0.000169 -0.000000 4.918134 0.344618 0.331982 11 C -0.000029 0.000001 0.000000 0.344618 5.085954 -0.047124 12 C -0.053103 0.005114 0.000000 0.331982 -0.047124 5.016682 13 C -0.000898 -0.000295 -0.000000 0.276899 -0.058081 -0.061688 14 C -0.000001 -0.000000 -0.000000 -0.037947 0.360591 0.004797 15 C -0.000016 -0.000000 0.000000 -0.033281 0.321164 -0.008095 16 C -0.000028 -0.000029 0.000000 -0.051546 -0.000564 -0.004675 17 C 0.000636 -0.000075 -0.000000 -0.040615 -0.002772 0.003284 18 C 0.000000 -0.000000 -0.000000 0.000235 0.003972 -0.000101 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-0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506810 -0.000000 0.002160 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537073 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002160 -0.000000 0.584513 -0.000144 -0.005163 0.000016 46 H -0.000012 -0.000000 -0.000144 0.573933 0.000015 -0.005191 47 H -0.000001 0.000000 -0.005163 0.000015 0.569836 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005191 -0.000146 0.571620 Mulliken charges: 1 1 S 0.260657 2 F -0.301832 3 F -0.300125 4 O -0.587930 5 N -0.259155 6 N -0.468411 7 N -0.324443 8 N -0.499496 9 N -0.534370 10 C 0.245637 11 C -0.098745 12 C -0.070873 13 C 0.030840 14 C -0.312891 15 C 0.065038 16 C 0.318394 17 C -0.130253 18 C 0.256003 19 C -0.193304 20 C -0.144425 21 C 0.285445 22 C -0.339751 23 C 0.355121 24 C 0.096246 25 C 0.230253 26 C -0.135496 27 C -0.125182 28 C -0.093031 29 C -0.087031 30 C 0.091078 31 C 0.253673 32 H 0.127084 33 H 0.165305 34 H 0.155097 35 H 0.133362 36 H 0.117024 37 H 0.116559 38 H 0.334497 39 H 0.122611 40 H 0.137538 41 H 0.124898 42 H 0.167297 43 H 0.167248 44 H 0.142556 45 H 0.119668 46 H 0.125396 47 H 0.131723 48 H 0.130497 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260657 2 F -0.301832 3 F -0.300125 4 O -0.253434 5 N -0.259155 6 N -0.468411 7 N -0.324443 8 N -0.499496 9 N -0.534370 10 C 0.245637 11 C 0.028339 12 C 0.249529 13 C 0.030840 14 C 0.054054 15 C 0.065038 16 C 0.318394 17 C -0.007642 18 C 0.256003 19 C -0.055766 20 C -0.019527 21 C 0.452742 22 C -0.172503 23 C 0.355121 24 C 0.096246 25 C 0.372809 26 C -0.015828 27 C 0.000215 28 C 0.038692 29 C 0.043466 30 C 0.091078 31 C 0.253673 APT charges: 1 1 S -0.236999 2 F -0.667453 3 F -0.705776 4 O -0.909755 5 N -0.339059 6 N -0.677771 7 N -0.431855 8 N -0.637650 9 N -0.641365 10 C 0.721194 11 C 0.075351 12 C 0.322301 13 C -0.263841 14 C 0.020032 15 C 0.512538 16 C 0.732788 17 C 0.048777 18 C 0.079269 19 C -0.261721 20 C -0.199002 21 C 0.412114 22 C -0.012627 23 C 0.835463 24 C 0.427028 25 C 0.335255 26 C -0.226815 27 C -0.253795 28 C 0.105712 29 C 0.135173 30 C -0.200266 31 C 0.550628 32 H -0.000634 33 H -0.022305 34 H 0.053570 35 H 0.023674 36 H -0.015628 37 H -0.022848 38 H 0.506575 39 H 0.105022 40 H 0.099108 41 H 0.065155 42 H 0.111714 43 H 0.118551 44 H 0.073507 45 H 0.052762 46 H 0.098892 47 H 0.053709 48 H 0.051301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.236999 2 F -0.667453 3 F -0.705776 4 O -0.403180 5 N -0.339059 6 N -0.677771 7 N -0.431855 8 N -0.637650 9 N -0.641365 10 C 0.721194 11 C 0.074717 12 C 0.353566 13 C -0.263841 14 C 0.005230 15 C 0.512538 16 C 0.732788 17 C 0.153799 18 C 0.079269 19 C -0.162613 20 C -0.133847 21 C 0.523828 22 C 0.105924 23 C 0.835463 24 C 0.427028 25 C 0.408762 26 C -0.174053 27 C -0.154904 28 C 0.159422 29 C 0.186474 30 C -0.200266 31 C 0.550628 Electronic spatial extent (au): = 17591.2673 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4471 Y= -3.4279 Z= 5.4623 Tot= 8.4414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8791 YY= -190.6633 ZZ= -166.9864 XY= -5.9579 XZ= 25.9652 YZ= -5.6431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3695 YY= 12.8463 ZZ= 36.5232 XY= -5.9579 XZ= 25.9652 YZ= -5.6431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -636.1966 YYY= 6.3126 ZZZ= -36.9270 XYY= 13.2902 XXY= -144.8450 XXZ= 229.9787 XZZ= -28.1394 YZZ= 15.4034 YYZ= -36.4275 XYZ= 25.7223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26011.0585 YYYY= -3114.1962 ZZZZ= -1955.1872 XXXY= -793.0564 XXXZ= 1674.8660 YYYX= 361.3275 YYYZ= 36.6765 ZZZX= 26.8344 ZZZY= 151.4724 XXYY= -3941.6816 XXZZ= -3420.9173 YYZZ= -830.8076 XXYZ= 104.9556 YYXZ= 59.2655 ZZXY= -56.1732 N-N= 3.075227830981D+03 E-N=-1.035131736436D+04 KE= 1.781548592648D+03 Exact polarizability: 504.973 51.577 239.619 -41.358 -67.325 376.979 Approx polarizability: 570.926 59.439 282.429 -56.959 -90.658 493.865 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6924 -0.9879 0.0006 0.0012 0.0020 7.3087 Low frequencies --- 10.5607 14.6209 22.7173 Diagonal vibrational polarizability: 70.6413221 192.9406050 77.9895609 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.4182 14.4876 22.6571 Red. masses -- 5.8345 5.0023 7.7669 Frc consts -- 0.0004 0.0006 0.0023 IR Inten -- 0.4000 0.2658 0.4155 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.10 -0.01 -0.01 -0.09 -0.05 -0.03 0.03 -0.10 2 9 0.02 0.06 0.03 0.03 0.01 0.01 0.10 0.02 0.02 3 9 -0.03 0.05 0.09 -0.04 0.07 0.10 -0.06 -0.07 0.20 4 8 -0.00 -0.08 -0.05 -0.02 -0.04 -0.05 -0.07 0.06 -0.11 5 7 0.07 -0.00 -0.07 0.06 -0.01 -0.04 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.02 -0.03 0.03 0.05 -0.07 7 7 0.07 -0.04 -0.10 0.05 -0.02 -0.04 -0.13 0.03 -0.07 8 7 0.11 0.03 -0.10 0.08 0.01 -0.02 -0.10 -0.03 0.02 9 7 -0.06 0.17 0.06 -0.01 0.10 0.08 0.17 -0.13 0.17 10 6 0.01 -0.03 -0.02 0.00 -0.03 -0.04 -0.01 0.04 -0.08 11 6 -0.02 -0.04 0.00 -0.01 -0.03 -0.05 0.02 0.05 -0.12 12 6 0.05 -0.01 -0.05 0.04 -0.02 -0.04 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 14 6 -0.03 -0.06 0.02 -0.02 -0.03 -0.05 0.05 0.09 -0.15 15 6 -0.01 -0.05 -0.00 -0.01 -0.05 -0.04 0.01 0.05 -0.10 16 6 0.00 0.03 0.03 0.01 0.02 0.02 0.03 -0.00 0.04 17 6 -0.02 -0.04 0.01 -0.04 -0.00 0.01 -0.10 -0.01 0.01 18 6 -0.01 -0.05 0.00 -0.01 -0.03 -0.02 0.01 0.04 -0.04 19 6 -0.01 0.06 0.06 -0.00 0.04 0.06 0.02 -0.03 0.11 20 6 -0.03 -0.02 0.04 -0.05 0.02 0.04 -0.11 -0.04 0.08 21 6 0.09 0.04 -0.08 0.08 0.01 -0.02 -0.02 -0.02 0.01 22 6 -0.01 -0.09 -0.01 -0.02 -0.07 -0.03 -0.02 0.03 -0.05 23 6 -0.02 0.03 0.06 -0.03 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.04 0.01 -0.00 25 6 0.09 -0.02 -0.11 0.06 -0.01 -0.03 -0.17 -0.01 -0.03 26 6 0.01 -0.17 -0.04 -0.06 0.21 0.08 0.02 -0.07 0.02 27 6 -0.06 0.18 0.07 0.03 -0.18 -0.05 0.09 0.06 0.02 28 6 0.00 -0.12 -0.03 -0.06 0.24 0.10 0.05 -0.11 0.07 29 6 -0.07 0.23 0.08 0.03 -0.16 -0.03 0.12 0.03 0.06 30 6 -0.04 0.08 0.04 -0.01 0.05 0.04 0.10 -0.06 0.08 31 6 -0.05 0.13 0.05 -0.01 0.08 0.06 0.13 -0.10 0.13 32 1 -0.02 -0.01 0.01 -0.01 -0.03 -0.05 0.03 0.01 -0.14 33 1 0.05 -0.03 -0.07 0.05 -0.04 -0.07 0.03 0.08 -0.15 34 1 0.05 0.03 -0.04 0.06 -0.01 -0.03 0.09 0.03 -0.06 35 1 -0.02 -0.09 0.01 -0.01 -0.03 -0.05 0.05 0.12 -0.13 36 1 -0.03 -0.05 0.02 -0.02 -0.01 -0.06 0.06 0.09 -0.17 37 1 -0.05 -0.06 0.04 -0.03 -0.03 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.08 -0.07 -0.00 -0.04 -0.05 -0.11 0.05 -0.11 39 1 -0.02 -0.08 -0.01 -0.05 -0.02 -0.01 -0.14 0.00 -0.02 40 1 -0.00 0.09 0.08 0.01 0.05 0.08 0.07 -0.04 0.15 41 1 -0.04 -0.04 0.04 -0.07 0.02 0.05 -0.16 -0.05 0.10 42 1 0.09 0.07 -0.07 0.09 0.02 -0.01 0.05 -0.03 0.04 43 1 -0.00 -0.09 -0.01 -0.02 -0.10 -0.03 -0.04 0.02 -0.04 44 1 0.10 -0.04 -0.13 0.06 -0.01 -0.04 -0.25 -0.01 -0.03 45 1 0.04 -0.34 -0.09 -0.10 0.38 0.13 -0.02 -0.12 0.01 46 1 -0.09 0.30 0.11 0.07 -0.34 -0.11 0.10 0.13 -0.00 47 1 0.02 -0.25 -0.06 -0.10 0.40 0.16 0.04 -0.17 0.09 48 1 -0.10 0.39 0.13 0.07 -0.30 -0.08 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.8948 40.9378 49.2040 Red. masses -- 9.3396 7.6914 7.4489 Frc consts -- 0.0075 0.0076 0.0106 IR Inten -- 0.2368 1.9100 0.3215 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.04 0.03 -0.14 -0.02 -0.07 0.22 0.03 2 9 0.02 -0.01 -0.01 -0.05 0.34 0.07 -0.01 0.08 -0.01 3 9 -0.02 0.37 0.03 0.07 -0.12 -0.07 -0.01 0.06 -0.02 4 8 0.07 -0.06 0.01 0.03 0.04 0.00 0.01 -0.08 -0.06 5 7 -0.05 -0.08 -0.01 -0.01 0.04 0.02 0.04 -0.08 0.01 6 7 0.04 -0.04 0.02 -0.00 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.13 -0.09 -0.04 -0.16 0.02 -0.04 -0.11 -0.11 -0.04 8 7 -0.27 -0.24 -0.10 -0.09 -0.02 0.09 0.16 0.01 0.25 9 7 0.00 0.05 -0.02 -0.02 0.05 -0.01 -0.02 0.08 0.04 10 6 0.05 -0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.05 0.02 0.00 -0.08 -0.05 12 6 0.03 -0.03 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.04 -0.07 0.05 -0.04 0.02 0.04 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.00 0.00 0.01 -0.01 -0.05 -0.04 16 6 0.02 0.04 -0.00 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.05 0.03 0.00 0.07 -0.11 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.02 0.02 -0.06 -0.01 -0.02 0.01 -0.02 19 6 -0.00 0.16 0.01 0.00 0.13 0.00 -0.02 0.07 -0.01 20 6 0.03 0.15 0.01 0.09 -0.18 -0.07 0.02 -0.07 -0.05 21 6 -0.14 -0.17 -0.05 0.03 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 0.01 0.03 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.06 -0.05 -0.05 -0.00 0.02 -0.03 24 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 25 6 -0.25 -0.18 -0.09 -0.20 -0.02 0.01 -0.03 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.02 27 6 0.03 -0.02 0.01 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 28 6 0.04 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 29 6 0.02 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 31 6 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.04 0.02 32 1 0.04 -0.03 0.04 -0.02 0.08 0.03 -0.01 -0.07 -0.05 33 1 0.02 0.03 -0.04 0.06 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.07 -0.04 0.01 0.13 0.07 0.02 0.12 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.04 -0.01 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.04 0.03 0.05 0.01 -0.07 -0.06 37 1 0.03 -0.06 0.07 -0.05 0.02 0.06 -0.00 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.07 -0.02 -0.00 0.10 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.21 0.01 -0.02 0.23 0.02 -0.03 0.14 0.00 41 1 0.04 0.19 0.02 0.13 -0.32 -0.11 0.02 -0.11 -0.06 42 1 -0.10 -0.18 -0.04 0.13 0.04 0.15 0.35 0.02 0.27 43 1 0.05 0.03 0.03 0.06 -0.26 -0.06 -0.10 0.36 0.07 44 1 -0.34 -0.21 -0.12 -0.31 -0.04 -0.02 -0.12 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.07 -0.03 46 1 0.02 -0.02 0.01 0.01 -0.09 -0.01 -0.01 -0.01 -0.02 47 1 0.04 0.01 -0.02 -0.00 0.04 0.00 -0.02 -0.04 -0.00 48 1 0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 56.4157 66.3980 71.9652 Red. masses -- 9.1686 6.2195 7.2228 Frc consts -- 0.0172 0.0162 0.0220 IR Inten -- 1.2559 0.3862 0.6427 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.02 -0.04 0.04 -0.03 0.12 -0.01 -0.04 2 9 -0.01 0.01 0.03 -0.02 0.18 0.05 -0.17 0.01 0.03 3 9 0.01 -0.08 0.00 0.00 -0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.04 -0.00 -0.00 -0.01 -0.07 -0.06 0.06 5 7 -0.02 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.08 0.08 0.06 0.25 0.09 0.19 -0.01 -0.05 0.02 8 7 -0.10 -0.01 -0.10 -0.09 -0.17 -0.06 0.07 0.08 0.01 9 7 -0.02 0.38 0.19 0.02 -0.08 0.00 0.21 -0.05 0.18 10 6 -0.02 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.03 -0.00 -0.05 -0.06 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.05 0.03 0.00 -0.00 0.00 -0.07 -0.08 0.03 14 6 -0.08 0.03 0.03 0.00 -0.01 -0.09 -0.09 -0.10 0.15 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.01 0.01 17 6 -0.02 0.06 0.04 0.02 -0.10 -0.02 -0.02 -0.13 0.00 18 6 0.04 -0.15 -0.08 -0.03 0.04 -0.02 0.03 0.05 -0.11 19 6 0.00 -0.03 0.01 -0.01 0.10 0.04 -0.12 0.05 -0.01 20 6 -0.01 0.02 0.03 0.02 -0.11 -0.01 -0.02 -0.08 -0.03 21 6 -0.12 -0.01 -0.08 -0.14 -0.20 -0.10 -0.02 0.05 0.01 22 6 0.02 -0.01 -0.05 -0.05 0.09 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.02 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.03 0.05 -0.01 0.03 0.06 -0.10 25 6 0.02 0.04 -0.01 0.15 0.01 0.12 0.07 0.01 0.02 26 6 0.04 -0.21 -0.08 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.24 -0.10 -0.02 0.06 -0.00 0.09 0.07 -0.10 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.15 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 0.00 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.06 -0.07 0.03 0.02 0.16 33 1 -0.03 0.04 0.06 0.05 -0.07 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.05 0.03 0.07 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.01 0.01 -0.07 -0.17 -0.13 0.06 36 1 -0.10 0.03 0.07 0.00 0.01 -0.10 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.02 -0.00 -0.02 -0.11 -0.02 -0.06 0.18 38 1 0.02 0.06 0.06 0.07 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.09 0.05 0.03 -0.17 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.18 0.06 -0.16 0.12 -0.02 41 1 -0.01 0.03 0.03 0.03 -0.19 -0.03 0.02 -0.11 -0.05 42 1 -0.21 -0.04 -0.14 -0.31 -0.33 -0.23 -0.06 0.08 0.01 43 1 0.02 0.03 -0.04 -0.06 0.15 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 0.00 0.25 0.10 0.20 0.13 0.02 0.02 45 1 0.03 -0.23 -0.08 -0.04 0.03 -0.00 -0.03 0.04 -0.07 46 1 0.09 -0.27 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.07 -0.00 -0.03 0.01 0.01 0.01 0.01 0.02 48 1 0.08 -0.13 -0.05 -0.00 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5380 123.6037 138.1949 Red. masses -- 5.7971 4.2231 7.9362 Frc consts -- 0.0312 0.0380 0.0893 IR Inten -- 3.3173 3.6460 7.2829 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.06 0.05 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.03 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.00 0.12 0.00 0.05 -0.01 9 7 -0.09 0.12 -0.13 0.01 -0.00 0.03 0.09 -0.02 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.14 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.07 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.09 -0.11 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.07 0.06 0.00 19 6 -0.05 0.04 0.01 0.05 -0.03 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.11 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.03 0.04 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 -0.00 -0.01 0.03 0.00 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 0.00 -0.00 -0.11 0.04 -0.08 25 6 0.07 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.05 0.04 -0.01 0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.12 -0.04 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.01 -0.15 -0.05 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.00 -0.01 -0.14 -0.05 -0.16 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.12 -0.04 -0.05 -0.06 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.07 34 1 -0.13 -0.03 -0.07 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.32 0.11 0.23 0.14 0.05 36 1 0.25 0.02 -0.14 -0.11 -0.21 0.28 0.19 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.13 0.35 0.11 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.10 -0.15 -0.05 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.04 -0.20 -0.05 -0.07 0.04 -0.00 0.08 -0.16 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.05 0.05 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.02 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.10 -0.04 -0.18 48 1 -0.00 -0.08 0.03 -0.01 -0.00 -0.01 -0.16 -0.07 -0.15 13 14 15 A A A Frequencies -- 144.7072 162.3587 185.1576 Red. masses -- 7.9941 6.3209 6.9946 Frc consts -- 0.0986 0.0982 0.1413 IR Inten -- 6.9339 3.7008 1.8865 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.07 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.07 -0.11 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.05 0.26 0.10 0.04 -0.13 0.05 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.11 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.01 0.21 0.10 0.12 -0.16 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.04 0.00 0.00 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.08 14 6 0.14 -0.00 0.02 0.21 0.07 -0.04 -0.05 0.07 0.03 15 6 -0.01 0.10 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.13 0.03 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.03 0.22 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.08 0.13 0.02 -0.08 0.11 0.02 0.07 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.01 0.15 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.06 -0.02 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.02 -0.10 -0.01 -0.04 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.16 -0.07 -0.01 0.13 -0.06 -0.02 0.02 0.01 29 6 0.03 -0.15 -0.07 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.04 -0.19 -0.08 -0.07 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.13 0.05 0.00 -0.13 0.23 -0.01 -0.16 34 1 0.18 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.01 0.08 0.36 0.10 0.11 -0.09 0.07 -0.00 36 1 0.18 -0.03 -0.07 0.28 0.12 -0.23 -0.06 0.05 0.07 37 1 0.13 0.01 0.06 0.13 0.04 -0.03 -0.02 0.08 0.02 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.04 -0.06 39 1 -0.09 0.17 0.05 -0.09 0.12 0.02 0.07 -0.20 0.05 40 1 -0.06 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.18 0.02 -0.08 0.16 0.03 0.12 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.01 -0.10 -0.03 44 1 -0.06 -0.11 -0.01 -0.03 0.06 0.06 -0.27 -0.06 -0.08 45 1 0.01 0.05 -0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.09 0.01 0.19 -0.08 -0.02 0.03 0.01 48 1 0.03 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.3296 212.8295 224.9478 Red. masses -- 6.1424 4.0361 1.5965 Frc consts -- 0.1438 0.1077 0.0476 IR Inten -- 2.8375 4.4103 0.0745 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 -0.01 0.06 0.03 0.02 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.03 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 -0.00 -0.01 -0.01 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.06 -0.01 7 7 -0.07 0.14 -0.09 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.12 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.01 0.01 -0.02 0.03 14 6 -0.02 0.02 -0.11 0.17 0.02 0.04 0.05 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.01 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.01 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.04 -0.03 -0.11 -0.01 -0.05 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.12 -0.00 -0.02 -0.00 25 6 -0.03 0.18 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 -0.00 0.03 0.00 0.02 0.00 -0.11 -0.02 -0.02 -0.00 28 6 0.00 -0.03 -0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.01 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.05 -0.01 0.00 0.01 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 -0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.12 -0.04 -0.05 -0.03 -0.01 0.04 -0.00 0.01 33 1 0.03 0.18 -0.17 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.02 0.00 0.00 0.02 -0.01 -0.01 35 1 0.11 0.01 -0.01 0.46 -0.05 0.24 -0.37 0.22 -0.21 36 1 0.00 0.21 -0.23 0.27 0.16 -0.26 -0.01 -0.46 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.14 0.57 0.17 -0.06 38 1 -0.02 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.15 0.10 0.06 0.02 0.02 0.01 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.05 0.10 -0.07 -0.17 -0.01 -0.10 -0.03 44 1 -0.01 0.28 0.16 0.01 0.00 0.01 0.03 0.01 0.02 45 1 -0.02 0.03 0.01 -0.25 -0.08 -0.03 -0.01 -0.03 0.00 46 1 0.00 0.05 -0.00 0.07 0.02 -0.19 -0.02 -0.03 0.00 47 1 0.00 -0.06 -0.00 -0.15 -0.05 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 237.5858 239.3301 276.1961 Red. masses -- 2.6067 6.5859 6.5482 Frc consts -- 0.0867 0.2223 0.2943 IR Inten -- 0.4837 0.7716 0.8496 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.04 0.08 0.02 -0.00 0.02 -0.08 -0.04 0.10 2 9 0.01 0.04 -0.05 0.06 -0.27 -0.07 0.07 0.00 -0.00 3 9 -0.05 0.01 0.03 0.05 -0.20 -0.05 0.04 0.04 -0.02 4 8 0.03 -0.01 0.03 0.00 -0.03 -0.01 -0.02 -0.10 -0.02 5 7 0.04 0.04 -0.00 -0.01 -0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.10 0.02 -0.01 -0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 -0.03 8 7 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.03 0.03 9 7 -0.03 0.02 -0.03 -0.01 -0.00 -0.01 0.15 -0.05 -0.10 10 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.10 0.00 0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.01 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.05 -0.00 -0.00 0.01 -0.11 0.04 0.09 16 6 -0.01 -0.01 -0.05 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.45 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.04 -0.03 -0.01 21 6 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 22 6 0.05 0.08 0.01 0.01 0.00 -0.00 -0.08 0.02 0.05 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.04 0.04 -0.01 0.00 24 6 -0.03 0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.08 -0.04 25 6 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.04 -0.02 0.03 26 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.12 -0.10 27 6 0.00 0.03 -0.03 -0.00 0.00 -0.01 0.09 -0.12 -0.06 28 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.04 0.04 -0.04 29 6 0.03 -0.00 0.00 0.00 0.00 0.00 0.09 0.03 -0.01 30 6 0.02 -0.03 0.03 -0.00 -0.00 0.01 0.09 0.18 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.11 0.17 -0.01 32 1 -0.03 -0.07 -0.01 -0.00 -0.03 -0.01 -0.11 -0.03 -0.00 33 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.09 34 1 0.02 0.05 0.01 -0.01 0.00 -0.01 0.07 -0.01 -0.00 35 1 -0.43 0.38 -0.24 -0.17 0.13 -0.10 -0.22 0.27 -0.07 36 1 -0.11 -0.24 0.23 -0.02 -0.16 0.12 -0.20 0.27 -0.05 37 1 0.42 0.19 -0.29 0.22 0.08 -0.08 -0.19 0.09 -0.28 38 1 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.04 -0.10 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.03 0.03 -0.01 0.01 40 1 0.02 -0.05 -0.01 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.06 0.01 -0.01 0.07 -0.30 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.10 -0.04 43 1 0.07 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.06 0.02 44 1 -0.06 0.02 -0.00 -0.00 0.03 0.02 0.08 0.02 0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.01 -0.00 0.09 -0.19 -0.12 46 1 0.02 0.05 -0.05 0.00 0.00 -0.02 0.14 -0.16 -0.13 47 1 -0.04 -0.04 0.05 -0.01 -0.01 0.01 0.02 0.03 0.01 48 1 0.07 -0.00 0.00 0.01 0.00 0.00 0.07 0.02 -0.01 22 23 24 A A A Frequencies -- 282.8384 285.2858 299.4121 Red. masses -- 6.9665 4.7541 8.7909 Frc consts -- 0.3284 0.2280 0.4643 IR Inten -- 0.6099 0.5315 5.5324 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 -0.07 -0.13 -0.08 -0.03 -0.03 0.06 -0.08 2 9 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.21 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.00 0.07 -0.01 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.01 0.02 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.10 -0.01 -0.05 -0.06 -0.01 0.02 0.13 -0.02 7 7 0.00 0.02 0.01 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.01 0.01 -0.01 -0.07 0.03 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.03 0.10 0.01 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.00 -0.03 -0.02 -0.07 0.00 0.01 -0.00 0.05 12 6 -0.00 0.00 0.01 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.02 -0.05 0.00 0.22 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.02 -0.05 -0.05 -0.06 -0.00 0.02 0.09 -0.04 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.03 -0.06 0.02 0.01 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 -0.02 21 6 0.00 0.02 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.02 0.32 0.06 -0.13 0.09 0.03 0.00 -0.09 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.03 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.03 -0.03 -0.01 -0.02 0.02 28 6 -0.03 0.00 0.04 0.03 0.02 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.07 0.07 -0.02 -0.03 0.00 0.00 31 6 -0.16 0.15 0.09 0.10 0.07 -0.03 -0.04 0.00 -0.00 32 1 0.09 0.03 0.01 -0.04 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.03 -0.01 -0.01 -0.06 0.07 0.03 -0.11 0.11 -0.00 35 1 0.02 -0.16 -0.02 0.20 -0.09 0.08 -0.02 0.17 0.02 36 1 -0.04 0.02 0.01 0.30 -0.44 0.01 -0.05 0.22 -0.05 37 1 -0.11 -0.08 0.05 0.44 -0.02 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.06 0.02 0.05 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 41 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 0.00 0.03 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.00 0.44 0.09 -0.17 0.15 0.07 0.00 -0.19 -0.05 44 1 -0.02 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.37 -0.06 0.04 -0.06 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.01 0.08 -0.03 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.05 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9214 338.5975 354.4054 Red. masses -- 7.8596 6.7812 4.3478 Frc consts -- 0.4710 0.4581 0.3218 IR Inten -- 2.6654 11.8236 4.2163 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.01 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.05 -0.05 0.22 0.21 0.07 0.02 0.03 5 7 -0.03 -0.11 -0.12 0.09 -0.03 -0.18 -0.11 -0.09 -0.02 6 7 -0.04 -0.07 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.08 -0.16 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.07 0.04 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.05 0.04 12 6 0.01 -0.04 -0.04 -0.09 -0.06 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.18 0.06 14 6 0.01 -0.08 0.05 0.00 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.03 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.04 0.05 0.01 0.07 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.00 0.09 -0.08 -0.21 0.19 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.31 0.13 0.01 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.12 0.41 0.14 -0.24 0.19 0.22 0.09 0.02 0.01 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.11 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.17 -0.08 0.21 -0.28 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.08 0.04 0.00 -0.02 -0.01 -0.05 0.13 0.04 44 1 0.06 0.04 0.06 -0.12 0.13 0.10 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 384.7157 397.3716 407.7593 Red. masses -- 6.2490 5.1217 2.8411 Frc consts -- 0.5449 0.4765 0.2783 IR Inten -- 0.8836 6.5324 1.3848 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 -0.00 0.02 0.00 2 9 -0.01 -0.00 0.05 -0.00 0.02 0.00 0.01 0.01 -0.05 3 9 -0.06 0.01 -0.20 -0.01 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.24 0.08 -0.04 0.04 0.02 -0.03 -0.08 0.06 0.10 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 -0.03 -0.02 -0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 -0.01 0.04 0.01 7 7 -0.01 -0.00 0.08 0.01 -0.05 0.02 -0.02 -0.01 0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 0.01 0.02 -0.01 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 10 6 0.13 0.01 -0.11 0.04 0.03 -0.01 -0.02 -0.04 0.08 11 6 0.07 -0.05 -0.15 0.03 0.16 0.12 0.01 -0.06 0.00 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 0.14 0.06 0.01 13 6 0.06 -0.08 -0.01 0.06 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 -0.01 -0.05 -0.03 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.02 -0.04 0.02 0.03 -0.09 -0.03 -0.01 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.04 0.04 -0.06 -0.02 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 -0.01 0.02 0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.02 -0.01 0.01 -0.05 20 6 -0.09 0.02 0.14 -0.06 0.17 0.07 0.01 0.07 -0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.11 0.01 -0.06 0.08 0.05 0.01 -0.03 -0.01 23 6 -0.11 -0.00 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.02 0.10 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.12 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.12 -0.04 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 -0.02 0.10 0.03 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 -0.00 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.16 0.03 -0.10 -0.00 33 1 0.07 0.11 -0.11 0.06 0.08 -0.16 0.17 0.19 -0.37 34 1 0.17 -0.08 -0.04 0.18 0.00 0.01 0.46 0.16 0.20 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 0.01 -0.05 -0.02 36 1 -0.13 -0.10 0.00 -0.01 0.27 0.13 -0.01 -0.02 -0.04 37 1 -0.13 -0.16 -0.09 -0.02 0.20 0.08 -0.03 -0.07 -0.05 38 1 0.20 0.08 -0.00 -0.00 0.01 -0.05 -0.17 0.04 0.12 39 1 -0.10 -0.10 -0.02 0.03 -0.29 -0.08 0.06 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.03 0.00 -0.08 41 1 -0.12 0.06 0.16 -0.08 0.28 0.10 0.04 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.01 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.22 -0.01 -0.12 0.17 0.10 0.02 -0.10 -0.03 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 0.05 0.02 0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.04 -0.04 0.23 0.08 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.05 -0.24 -0.07 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.05 -0.24 -0.08 48 1 0.05 0.01 -0.02 0.05 -0.01 -0.02 -0.05 0.22 0.07 31 32 33 A A A Frequencies -- 409.2148 444.1233 468.6207 Red. masses -- 2.9505 6.0081 5.3564 Frc consts -- 0.2911 0.6982 0.6931 IR Inten -- 0.5203 0.5607 1.2989 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.00 -0.03 -0.00 0.03 -0.00 2 9 -0.01 -0.01 0.03 0.03 0.02 -0.04 -0.01 -0.00 -0.00 3 9 0.01 0.03 -0.05 -0.04 0.01 0.04 0.00 -0.00 -0.01 4 8 0.05 -0.04 -0.07 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 0.01 -0.04 -0.01 0.22 -0.00 0.13 -0.00 -0.12 -0.05 7 7 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 -0.01 0.06 0.01 0.14 0.00 -0.01 -0.02 0.02 0.04 12 6 -0.09 -0.04 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 0.01 0.05 0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 0.00 -0.07 -0.01 16 6 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.03 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.13 -0.01 0.18 -0.03 0.06 -0.01 19 6 0.01 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.04 0.02 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.05 0.01 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 0.00 -0.03 0.03 0.00 -0.05 -0.05 -0.01 0.01 0.01 24 6 -0.00 -0.01 -0.01 -0.05 0.08 -0.14 -0.06 0.30 0.11 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.16 0.05 -0.12 0.01 -0.13 0.01 0.02 0.02 27 6 0.03 -0.16 -0.06 -0.02 0.05 -0.20 -0.00 0.03 0.03 28 6 0.03 -0.16 -0.05 -0.08 -0.04 -0.01 0.04 -0.19 -0.06 29 6 -0.03 0.17 0.05 0.06 0.01 -0.10 0.03 -0.20 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.10 0.03 31 6 0.00 0.00 0.00 0.03 0.00 0.16 -0.06 0.31 0.07 32 1 -0.02 0.08 0.02 0.22 -0.03 0.04 -0.04 0.04 0.04 33 1 -0.11 -0.13 0.25 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 -0.31 -0.11 -0.14 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.04 -0.06 -0.10 -0.09 0.03 0.09 0.08 36 1 0.01 0.03 0.04 -0.09 0.10 0.10 0.04 0.01 0.01 37 1 0.03 0.06 0.04 -0.11 -0.06 -0.04 0.06 0.06 0.03 38 1 0.12 -0.03 -0.08 -0.08 -0.07 -0.02 0.01 0.01 -0.02 39 1 -0.04 0.05 0.00 -0.02 0.18 0.07 -0.00 -0.04 -0.02 40 1 0.02 -0.00 0.06 -0.05 0.09 -0.04 0.02 -0.03 0.01 41 1 -0.03 -0.06 0.03 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.02 0.05 0.02 -0.12 -0.15 0.30 0.04 -0.13 -0.08 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.36 0.11 -0.24 -0.04 -0.15 0.06 -0.17 -0.04 46 1 0.06 -0.32 -0.11 0.03 0.05 -0.27 0.03 -0.16 -0.02 47 1 0.06 -0.34 -0.10 -0.11 -0.10 0.04 0.10 -0.45 -0.14 48 1 -0.07 0.37 0.11 0.19 -0.00 -0.10 0.07 -0.48 -0.13 34 35 36 A A A Frequencies -- 480.9505 516.7649 526.6807 Red. masses -- 3.1530 6.4996 5.7853 Frc consts -- 0.4297 1.0226 0.9455 IR Inten -- 8.2376 5.1449 30.6006 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 -0.22 -0.01 -0.19 0.05 -0.04 0.18 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.05 -0.00 0.06 0.12 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.06 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.09 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.00 0.04 -0.14 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.21 0.05 -0.02 0.05 -0.16 -0.04 -0.02 0.15 17 6 0.04 -0.19 -0.04 0.02 0.04 -0.15 -0.13 0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.15 -0.04 -0.02 -0.06 0.21 -0.00 -0.01 0.02 20 6 -0.02 0.09 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.03 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 0.00 -0.02 0.01 0.01 -0.02 0.03 0.03 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.03 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.01 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.05 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.31 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.12 -0.06 -0.14 -0.17 -0.03 0.00 0.07 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.56 -0.14 0.17 -0.07 0.36 -0.17 -0.04 -0.14 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.30 -0.22 -0.02 -0.14 42 1 -0.01 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.01 -0.02 0.06 -0.03 0.07 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.03 -0.04 48 1 0.02 0.01 -0.01 0.02 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2294 568.8718 569.5207 Red. masses -- 8.9222 4.9199 6.1786 Frc consts -- 1.5172 0.9381 1.1808 IR Inten -- 13.3131 11.0067 4.7864 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.03 0.04 -0.00 0.02 -0.00 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.01 0.02 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.01 4 8 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.04 -0.01 0.02 -0.03 -0.03 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.28 0.10 -0.15 -0.01 -0.09 -0.09 -0.09 0.08 -0.08 10 6 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 11 6 0.01 0.00 -0.01 0.01 0.04 -0.06 -0.03 -0.03 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.03 0.12 -0.00 -0.00 -0.09 -0.01 16 6 -0.01 0.01 0.02 -0.03 -0.03 -0.02 0.03 0.01 0.00 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.01 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.02 0.06 -0.00 19 6 -0.00 -0.01 0.01 -0.04 -0.00 0.00 0.03 0.00 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.06 -0.02 0.13 -0.03 0.08 -0.01 -0.00 -0.04 -0.04 23 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.05 -0.15 0.01 0.05 0.06 0.12 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.05 -0.00 0.00 0.07 0.07 0.07 -0.06 0.07 27 6 -0.17 -0.08 0.14 0.01 0.08 0.07 0.07 -0.06 0.06 28 6 -0.25 -0.04 -0.04 -0.04 -0.03 -0.09 -0.09 0.06 -0.15 29 6 -0.12 -0.07 0.15 -0.03 -0.03 -0.10 -0.07 0.08 -0.18 30 6 0.08 0.03 -0.05 0.01 -0.20 -0.13 -0.09 0.15 -0.08 31 6 0.29 0.07 -0.05 0.05 0.26 0.28 0.23 -0.26 0.36 32 1 0.02 -0.01 0.00 0.02 0.01 -0.06 -0.05 -0.01 0.04 33 1 0.00 -0.01 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.01 34 1 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.12 -0.09 0.02 0.11 0.09 36 1 -0.01 0.01 0.00 -0.02 -0.04 0.01 0.03 0.00 -0.03 37 1 -0.01 -0.01 -0.01 -0.04 -0.02 0.04 0.04 0.02 -0.02 38 1 -0.01 0.00 0.00 -0.05 -0.04 -0.07 0.11 0.05 0.10 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.01 40 1 -0.02 -0.02 -0.02 -0.05 0.02 0.01 0.04 -0.00 0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 -0.02 -0.00 -0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.15 -0.00 0.14 -0.03 0.03 -0.08 -0.07 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.02 0.42 0.18 0.27 -0.23 0.02 46 1 -0.12 -0.05 0.08 -0.10 0.38 0.23 0.02 -0.31 0.13 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.06 0.03 -0.05 -0.34 48 1 -0.33 -0.10 0.13 -0.16 0.23 -0.02 -0.18 -0.11 -0.24 40 41 42 A A A Frequencies -- 582.9227 584.9481 611.2351 Red. masses -- 4.8985 1.5041 5.4565 Frc consts -- 0.9807 0.3032 1.2011 IR Inten -- 3.6524 110.0370 6.0305 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.08 0.00 0.02 -0.04 -0.05 -0.02 0.07 2 9 0.03 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.06 -0.03 3 9 0.04 -0.02 0.08 -0.00 -0.01 0.02 0.00 0.05 0.03 4 8 0.07 -0.03 0.01 -0.01 0.03 -0.04 0.03 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 0.03 -0.06 -0.06 -0.01 0.01 0.04 0.03 0.04 -0.10 7 7 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.03 -0.02 -0.00 -0.01 -0.02 0.02 -0.10 -0.04 11 6 0.02 0.12 -0.13 -0.03 -0.04 0.04 0.14 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.08 -0.04 0.07 -0.02 -0.00 0.02 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.03 0.21 -0.03 -0.01 -0.06 0.01 0.11 -0.03 -0.03 16 6 -0.17 -0.08 -0.03 -0.05 0.02 0.00 -0.11 0.31 0.08 17 6 0.11 -0.00 0.09 0.04 -0.02 0.02 0.01 -0.02 0.01 18 6 0.01 -0.06 -0.03 0.00 0.01 0.02 -0.02 0.04 -0.05 19 6 -0.18 -0.04 0.03 -0.05 -0.03 0.01 -0.04 0.00 0.01 20 6 0.12 0.02 0.05 0.04 0.00 0.02 -0.00 0.08 0.02 21 6 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.05 0.02 22 6 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.00 -0.07 23 6 0.03 0.02 -0.01 0.00 0.01 0.00 0.08 -0.30 -0.08 24 6 -0.03 0.10 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.01 25 6 0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 30 6 -0.02 0.12 0.03 0.01 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.04 -0.02 0.02 0.01 0.02 0.02 -0.02 32 1 0.06 0.08 -0.13 -0.05 -0.02 0.03 0.17 -0.00 0.11 33 1 -0.02 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.00 -0.00 -0.03 -0.00 -0.05 -0.06 0.09 -0.10 -0.07 35 1 -0.01 -0.25 -0.17 0.02 0.09 0.07 -0.05 0.10 0.03 36 1 -0.04 -0.08 0.04 0.02 0.01 -0.03 -0.06 0.23 0.14 37 1 -0.06 0.01 0.15 0.03 0.00 -0.04 -0.07 -0.03 -0.11 38 1 0.23 -0.00 0.00 0.75 0.22 0.51 -0.27 -0.00 -0.02 39 1 0.18 0.01 0.16 0.09 0.00 0.07 0.01 0.05 0.03 40 1 -0.29 -0.01 -0.05 -0.06 -0.07 -0.03 -0.07 0.00 -0.02 41 1 0.19 0.02 0.03 0.06 0.01 0.02 -0.09 0.48 0.11 42 1 0.02 -0.00 0.02 0.04 0.03 0.03 0.05 0.12 0.07 43 1 -0.01 0.23 -0.01 -0.00 -0.07 0.03 0.03 -0.03 -0.14 44 1 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.24 -0.06 -0.01 0.06 0.01 -0.03 0.01 0.04 46 1 0.04 -0.23 -0.06 -0.01 0.06 0.00 -0.01 0.01 0.04 47 1 0.02 -0.25 -0.07 0.00 0.06 0.02 -0.06 0.03 0.02 48 1 0.01 -0.22 -0.06 0.01 0.06 0.02 -0.05 0.03 0.01 43 44 45 A A A Frequencies -- 614.1999 623.6100 637.8760 Red. masses -- 2.5568 5.1694 3.4814 Frc consts -- 0.5683 1.1844 0.8346 IR Inten -- 47.7759 17.8270 16.0777 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 0.00 -0.04 -0.11 0.01 -0.03 -0.05 -0.03 -0.02 4 8 -0.08 -0.05 0.02 -0.06 -0.01 0.02 0.00 0.05 0.03 5 7 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.06 -0.05 -0.03 6 7 0.05 0.02 -0.09 -0.05 -0.06 0.09 0.00 0.00 -0.01 7 7 -0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.07 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.04 9 7 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.05 -0.01 -0.04 0.01 0.00 -0.11 -0.04 11 6 0.10 0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.02 0.03 0.05 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.02 -0.01 0.05 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.06 0.11 -0.04 -0.15 0.25 0.13 0.01 0.09 0.05 16 6 0.08 0.02 -0.00 0.10 0.14 -0.01 0.03 0.03 -0.01 17 6 -0.06 -0.01 -0.07 0.06 -0.06 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.05 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 0.08 0.00 -0.01 0.11 0.08 -0.03 0.05 -0.07 -0.04 20 6 -0.07 -0.02 -0.04 0.01 0.06 0.08 0.07 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.04 0.02 -0.04 0.02 0.04 0.07 -0.01 0.02 -0.01 23 6 -0.01 0.04 0.03 -0.02 -0.21 -0.04 -0.08 0.21 0.05 24 6 -0.02 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.04 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.02 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.02 0.00 -0.03 -0.01 -0.04 0.02 0.00 -0.00 -0.01 32 1 0.17 -0.05 0.03 -0.12 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.06 0.04 0.01 0.01 -0.05 -0.02 -0.09 -0.26 34 1 0.03 0.07 0.07 0.05 0.02 0.05 0.08 -0.12 -0.08 35 1 -0.02 -0.09 -0.08 -0.01 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.07 0.07 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.07 -0.05 -0.03 -0.03 -0.05 -0.06 -0.05 -0.06 -0.16 38 1 0.67 0.14 0.48 0.13 0.04 0.18 -0.35 -0.02 -0.04 39 1 -0.07 0.01 -0.08 -0.01 0.03 -0.00 0.02 0.00 0.02 40 1 0.14 -0.05 0.03 0.22 0.18 0.12 0.16 -0.31 -0.05 41 1 -0.13 -0.08 -0.03 0.01 0.37 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.02 0.14 0.19 0.13 43 1 0.00 0.13 -0.07 -0.10 0.35 0.20 -0.04 0.14 0.02 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.05 45 1 -0.03 -0.04 0.01 0.05 -0.10 -0.06 0.00 -0.04 0.00 46 1 -0.00 -0.03 0.01 0.02 -0.09 -0.05 0.01 -0.03 -0.00 47 1 -0.04 -0.07 0.00 0.10 -0.19 -0.08 0.00 -0.07 -0.02 48 1 -0.02 -0.06 -0.01 0.07 -0.17 -0.06 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 659.1647 661.4028 685.3429 Red. masses -- 7.1768 4.1583 3.9797 Frc consts -- 1.8372 1.0718 1.1013 IR Inten -- 0.4101 13.8445 16.4725 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.01 -0.02 4 8 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.04 0.05 0.20 0.11 0.16 0.02 0.02 0.02 6 7 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.06 -0.12 -0.05 7 7 -0.05 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.04 8 7 0.02 0.04 0.02 0.08 0.13 0.06 0.12 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.07 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -0.12 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.05 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.02 0.05 0.01 0.05 0.04 -0.01 0.06 -0.08 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.07 0.03 -0.02 17 6 0.00 0.00 0.00 -0.00 0.03 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.01 0.01 -0.07 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.01 0.07 21 6 -0.05 -0.02 -0.04 -0.16 -0.07 -0.13 -0.07 -0.05 -0.04 22 6 0.01 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.05 0.01 23 6 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.01 24 6 0.04 -0.02 0.08 -0.01 0.00 -0.01 -0.01 0.03 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.04 0.00 -0.07 -0.02 27 6 0.35 0.06 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.06 -0.02 0.05 -0.00 -0.00 -0.02 0.04 0.02 29 6 0.19 0.11 -0.24 -0.03 -0.03 0.04 -0.01 0.05 0.01 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.13 0.04 -0.22 0.02 -0.01 0.04 -0.00 0.01 -0.00 32 1 -0.02 -0.02 -0.00 0.04 -0.04 0.07 -0.02 0.03 -0.03 33 1 0.03 -0.07 0.03 0.09 -0.26 0.03 -0.03 -0.07 -0.30 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.09 0.02 -0.01 35 1 -0.01 0.01 -0.00 -0.04 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 0.02 -0.00 -0.03 0.13 0.04 0.04 -0.12 -0.07 37 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.14 0.03 0.08 0.15 38 1 0.02 0.02 0.03 0.01 0.05 0.12 0.03 -0.03 0.04 39 1 0.01 -0.00 0.01 0.01 0.03 0.02 0.06 0.02 0.01 40 1 -0.02 -0.01 -0.01 -0.02 -0.13 -0.04 0.18 0.01 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.03 0.13 0.02 0.05 42 1 -0.16 -0.09 -0.11 -0.52 -0.27 -0.37 -0.22 -0.18 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.15 0.01 0.08 -0.35 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.28 -0.23 -0.22 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.01 46 1 0.32 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 -0.00 47 1 -0.26 -0.06 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.07 48 1 0.13 0.07 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 691.0678 705.6208 718.3420 Red. masses -- 3.9102 5.6119 4.6723 Frc consts -- 1.1003 1.6463 1.4205 IR Inten -- 31.1118 12.2016 10.8982 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 -0.00 -0.00 0.07 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.03 0.01 3 9 0.04 0.01 0.01 -0.09 -0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.16 0.10 0.11 -0.03 -0.04 -0.01 -0.00 0.04 0.02 8 7 0.16 0.09 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.04 -0.03 0.01 -0.04 -0.03 11 6 0.04 -0.03 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.07 0.03 -0.08 -0.03 -0.13 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.08 0.32 0.08 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.02 -0.07 0.02 0.08 -0.21 -0.21 0.02 0.10 0.02 16 6 -0.03 -0.02 0.00 0.07 -0.06 -0.03 0.05 -0.26 -0.06 17 6 -0.04 -0.01 -0.01 0.10 -0.01 -0.00 0.02 -0.09 -0.02 18 6 0.02 -0.13 -0.04 0.09 -0.20 -0.02 0.01 0.04 0.00 19 6 -0.04 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.04 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.01 0.03 -0.00 -0.01 0.06 0.05 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.00 0.03 -0.12 -0.03 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.02 26 6 -0.01 0.05 0.01 -0.04 0.08 0.03 -0.00 -0.03 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.09 0.01 -0.01 -0.03 -0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.02 29 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.00 -0.04 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 0.01 -0.01 0.01 -0.04 0.06 0.06 0.05 -0.08 0.14 33 1 -0.04 0.17 0.11 -0.03 -0.14 -0.31 0.04 -0.12 0.05 34 1 -0.05 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.00 0.12 0.10 0.17 -0.02 0.18 0.10 36 1 -0.01 0.03 0.02 0.13 -0.19 -0.19 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.05 0.13 0.13 0.17 -0.00 -0.10 -0.22 38 1 -0.08 -0.01 -0.08 -0.00 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.11 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.10 41 1 -0.07 -0.00 -0.02 0.14 0.02 0.06 0.02 -0.09 -0.03 42 1 -0.15 -0.16 -0.12 -0.02 -0.02 -0.00 -0.01 0.09 -0.00 43 1 -0.05 0.20 0.04 -0.00 0.10 0.05 -0.02 0.12 0.01 44 1 -0.50 -0.38 -0.36 0.09 0.04 0.05 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.05 -0.01 46 1 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.01 -0.04 -0.01 47 1 0.03 -0.14 -0.05 0.01 -0.27 -0.05 -0.02 0.07 0.03 48 1 0.03 -0.14 -0.04 0.05 -0.26 -0.08 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 735.2277 749.4843 762.4044 Red. masses -- 1.9618 7.3376 4.9961 Frc consts -- 0.6248 2.4284 1.7110 IR Inten -- 24.9080 3.7121 8.6409 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.20 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.02 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.15 0.03 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.00 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.12 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 -0.01 11 6 -0.02 -0.00 0.00 -0.06 0.05 -0.04 0.07 -0.15 0.13 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.21 0.29 -0.18 13 6 0.00 -0.02 -0.01 0.03 -0.03 0.18 -0.00 0.04 0.04 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.09 -0.05 15 6 0.01 -0.04 -0.03 -0.01 -0.02 -0.07 0.03 0.05 0.09 16 6 -0.00 0.02 0.01 0.08 0.02 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.01 -0.01 -0.32 -0.17 0.39 -0.03 -0.03 0.07 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.08 -0.14 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.07 22 6 0.02 -0.09 -0.02 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.01 -0.01 24 6 -0.02 0.12 0.04 -0.01 0.01 0.01 0.03 -0.02 -0.02 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.02 28 6 -0.02 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.03 29 6 -0.02 0.07 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.01 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.14 33 1 -0.01 0.02 -0.01 0.01 -0.12 -0.08 -0.19 0.22 -0.19 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.17 0.34 -0.14 35 1 0.02 0.04 0.04 0.04 -0.00 0.05 -0.05 0.08 -0.02 36 1 0.03 -0.04 -0.05 0.04 -0.10 -0.06 -0.03 0.11 -0.02 37 1 0.03 0.02 0.01 0.04 0.09 0.14 -0.03 -0.22 -0.35 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.07 -0.05 0.03 -0.06 39 1 0.00 0.04 -0.00 -0.31 -0.15 0.42 -0.00 -0.10 0.06 40 1 0.00 -0.03 -0.00 0.23 0.08 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.04 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.03 -0.20 0.02 43 1 -0.17 0.81 0.21 -0.01 0.05 0.04 0.00 0.06 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.04 -0.26 -0.08 0.01 -0.03 -0.02 -0.06 0.06 0.06 46 1 0.04 -0.21 -0.06 0.02 -0.02 -0.02 -0.08 0.05 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.05 0.01 0.01 0.00 -0.02 -0.00 -0.01 55 56 57 A A A Frequencies -- 773.0050 776.6827 778.0338 Red. masses -- 3.2337 2.0384 6.7548 Frc consts -- 1.1385 0.7245 2.4091 IR Inten -- 24.9150 36.0993 8.9207 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.05 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.01 -0.02 0.12 7 7 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.20 0.12 -0.08 0.04 0.05 -0.04 -0.07 0.04 -0.04 12 6 -0.06 -0.04 -0.10 0.00 -0.03 -0.01 0.04 -0.06 0.05 13 6 -0.02 0.07 0.02 -0.00 0.01 0.00 0.01 -0.03 -0.01 14 6 0.04 0.05 0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.13 0.14 -0.00 -0.03 0.03 -0.03 -0.03 0.07 16 6 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.07 -0.07 -0.03 0.13 0.02 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.06 -0.04 0.03 -0.14 -0.05 0.09 0.06 -0.10 23 6 0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.05 0.02 0.03 -0.11 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.03 0.02 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.17 28 6 0.01 0.04 -0.00 0.02 -0.06 -0.02 0.02 -0.06 0.23 29 6 -0.00 0.03 0.02 0.01 -0.06 -0.02 -0.18 0.02 -0.15 30 6 0.01 -0.05 -0.02 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.04 -0.24 0.02 0.01 -0.08 -0.12 0.04 -0.08 33 1 -0.03 -0.08 -0.22 0.01 -0.04 -0.05 0.04 -0.05 0.04 34 1 0.04 -0.03 -0.05 0.03 -0.03 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.37 -0.32 -0.02 -0.10 -0.08 0.02 -0.03 0.01 36 1 -0.13 0.13 0.38 -0.03 0.01 0.10 0.02 -0.10 -0.05 37 1 -0.16 0.03 0.20 -0.03 0.04 0.10 0.02 0.06 0.11 38 1 0.10 -0.03 0.07 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.05 -0.16 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.01 0.01 0.01 0.01 -0.02 -0.00 41 1 0.03 -0.15 -0.03 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 -0.00 43 1 0.04 -0.18 -0.11 -0.16 0.78 0.18 0.04 -0.08 -0.08 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.15 -0.05 -0.05 0.27 0.09 -0.25 -0.18 0.26 46 1 0.04 -0.16 -0.03 -0.06 0.29 0.10 -0.40 -0.15 0.09 47 1 0.02 -0.00 -0.02 0.01 0.02 0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.15 58 59 60 A A A Frequencies -- 833.2629 840.9866 847.9777 Red. masses -- 1.4009 1.4104 1.3607 Frc consts -- 0.5731 0.5877 0.5765 IR Inten -- 1.4425 65.4630 10.7167 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 37 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.41 0.09 -0.03 0.14 0.03 -0.00 0.00 0.00 40 1 0.12 -0.51 -0.13 -0.17 0.79 0.20 -0.00 0.00 0.00 41 1 -0.14 0.66 0.16 -0.10 0.47 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.12 0.61 0.19 46 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 -0.25 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.11 0.59 0.18 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.25 -0.08 61 62 63 A A A Frequencies -- 859.8404 869.4506 871.1996 Red. masses -- 5.1291 1.4105 1.6112 Frc consts -- 2.2342 0.6282 0.7205 IR Inten -- 37.4383 14.9532 30.3249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.02 0.01 7 7 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 8 7 -0.00 0.01 0.00 0.03 0.02 0.02 -0.00 0.00 -0.00 9 7 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.03 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.13 0.05 -0.07 -0.00 -0.00 0.00 0.02 -0.07 -0.02 19 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.12 -0.09 -0.09 0.00 0.00 0.00 22 6 0.38 0.10 -0.09 -0.01 -0.00 0.00 0.00 0.03 0.00 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.12 0.04 25 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.01 -0.10 0.00 -0.00 0.00 0.01 -0.04 -0.01 27 6 0.06 -0.02 0.13 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 -0.12 -0.00 -0.10 0.00 0.00 0.00 -0.00 -0.02 -0.01 29 6 0.01 -0.03 0.16 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.07 0.02 31 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.11 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.02 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 35 1 0.03 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.14 -0.00 0.01 0.01 0.00 -0.00 -0.00 37 1 0.04 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 39 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.05 -0.13 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.05 0.04 0.03 0.66 0.50 0.50 -0.00 -0.00 -0.00 43 1 0.60 0.18 -0.25 -0.01 -0.00 0.00 0.03 -0.06 -0.03 44 1 -0.00 0.01 0.00 0.10 0.08 0.08 -0.00 -0.00 -0.00 45 1 0.04 0.08 -0.08 -0.00 -0.00 0.00 -0.02 0.13 0.04 46 1 0.10 -0.08 0.08 -0.00 0.00 -0.00 -0.10 0.54 0.17 47 1 -0.20 0.01 0.01 0.00 0.00 -0.00 -0.03 0.14 0.04 48 1 -0.12 -0.15 0.13 0.00 0.00 -0.00 -0.14 0.70 0.22 64 65 66 A A A Frequencies -- 902.5978 912.0555 919.1317 Red. masses -- 1.4000 2.9301 4.7650 Frc consts -- 0.6720 1.4361 2.3717 IR Inten -- 5.1287 22.3153 5.7015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.14 0.03 -0.21 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.01 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 -0.18 -0.02 -0.01 -0.05 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.07 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.07 0.29 0.00 0.24 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.00 0.02 0.02 0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.01 0.07 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.07 -0.11 -0.00 0.07 -0.16 -0.09 33 1 -0.00 0.00 -0.02 -0.01 -0.02 -0.43 -0.02 0.02 -0.18 34 1 0.02 0.01 0.03 0.38 0.22 0.55 0.15 0.10 0.21 35 1 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.07 -0.10 -0.13 36 1 -0.00 0.00 0.00 -0.03 0.10 0.10 -0.08 0.20 0.29 37 1 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 -0.11 -0.03 0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.02 0.02 -0.04 39 1 0.00 -0.00 0.00 0.06 -0.01 0.08 0.02 -0.02 0.02 40 1 0.00 0.00 0.00 0.10 0.02 0.03 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.06 0.02 42 1 -0.11 -0.09 -0.09 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.15 -0.01 -0.02 0.51 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.02 -0.02 -0.04 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.14 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 964.9546 974.7253 975.6891 Red. masses -- 2.3853 5.1032 1.3267 Frc consts -- 1.3086 2.8566 0.7441 IR Inten -- 1.5875 29.4243 0.0238 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 7 0.00 -0.05 -0.01 -0.08 0.00 0.12 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 -0.01 -0.00 -0.10 0.16 -0.01 -0.00 -0.00 0.00 8 7 -0.04 0.05 0.01 0.28 -0.25 -0.13 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.08 0.19 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 11 6 0.04 0.07 0.10 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.03 -0.06 -0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 -0.11 -0.08 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.08 -0.02 0.01 -0.05 -0.02 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.06 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.04 -0.05 -0.10 0.17 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 25 6 -0.01 -0.01 0.02 -0.01 0.20 -0.18 0.00 -0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.11 0.03 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.04 29 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.03 0.20 0.17 -0.00 0.03 0.02 0.00 0.00 0.00 33 1 0.05 -0.13 -0.05 -0.01 -0.00 -0.06 0.00 0.00 0.00 34 1 0.04 -0.17 -0.05 0.10 -0.15 0.04 -0.00 0.00 -0.00 35 1 -0.01 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 36 1 0.02 -0.01 -0.16 0.00 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.04 -0.18 -0.30 0.01 -0.02 -0.04 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.24 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.15 0.55 0.11 -0.15 0.36 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 -0.00 -0.08 0.04 -0.07 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.22 -0.01 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.04 -0.35 0.26 0.18 0.00 -0.00 -0.00 43 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 44 1 0.02 -0.03 0.00 -0.25 0.35 -0.04 0.00 -0.00 -0.00 45 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.11 -0.61 -0.19 46 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.13 0.69 0.21 48 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 979.8403 983.9516 996.7947 Red. masses -- 1.9397 2.3650 1.3247 Frc consts -- 1.0972 1.3490 0.7755 IR Inten -- 37.7472 42.8394 0.2470 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.04 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.04 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 8 7 -0.03 0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.06 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.06 0.01 0.06 0.04 -0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 -0.04 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.05 -0.01 0.06 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.05 -0.04 -0.00 0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.06 0.00 -0.00 0.00 17 6 0.01 -0.10 -0.03 -0.03 0.07 0.00 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.00 -0.10 -0.06 0.04 -0.16 -0.00 -0.00 0.00 20 6 -0.01 0.03 0.12 0.00 -0.09 0.16 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 25 6 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.10 0.03 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.01 -0.21 -0.13 -0.02 0.19 0.08 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.00 -0.02 -0.01 -0.17 -0.00 -0.00 -0.00 34 1 -0.02 0.08 0.01 0.12 -0.02 0.10 0.00 0.00 0.00 35 1 -0.01 -0.07 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.06 0.17 0.03 -0.07 -0.14 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.17 0.05 -0.04 -0.09 0.00 0.00 0.00 38 1 -0.07 0.00 0.06 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.33 0.65 -0.02 -0.15 -0.50 -0.36 -0.00 0.00 0.00 40 1 -0.18 0.08 -0.20 -0.27 -0.02 -0.37 0.00 0.00 0.00 41 1 0.08 -0.37 0.03 -0.09 0.22 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 44 1 0.03 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.13 0.71 0.21 47 1 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 48 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.12 -0.60 -0.18 73 74 75 A A A Frequencies -- 1011.8242 1028.4680 1031.6233 Red. masses -- 2.6417 2.4368 3.1138 Frc consts -- 1.5935 1.5186 1.9525 IR Inten -- 50.2487 84.9860 6.2731 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 -0.01 -0.00 0.01 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.02 6 7 -0.00 0.00 -0.02 0.02 0.03 -0.09 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.06 0.01 -0.09 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 0.16 -0.14 0.05 -0.03 0.03 0.13 0.02 0.04 0.00 11 6 0.00 0.10 0.01 -0.06 -0.02 0.10 -0.00 -0.01 0.00 12 6 -0.14 -0.04 0.00 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 13 6 0.07 0.08 0.04 0.02 -0.01 0.01 0.02 -0.00 0.00 14 6 -0.08 -0.02 -0.07 -0.02 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.06 0.06 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 -0.03 0.03 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.04 0.02 0.04 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.01 0.03 23 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.01 -0.03 0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 -0.04 0.18 27 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 0.03 -0.16 28 6 0.02 -0.00 0.01 -0.02 0.00 -0.02 -0.12 0.03 -0.17 29 6 -0.00 0.00 -0.02 0.01 -0.01 0.03 0.07 -0.05 0.19 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 32 1 -0.04 0.29 0.09 -0.04 -0.40 -0.10 -0.03 -0.01 -0.02 33 1 -0.11 0.10 -0.36 0.00 -0.08 -0.04 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.03 -0.03 0.05 -0.10 -0.01 35 1 0.12 0.03 0.12 0.10 -0.40 -0.22 -0.02 -0.01 -0.03 36 1 0.10 -0.30 -0.35 0.01 -0.33 -0.02 -0.02 0.05 0.06 37 1 0.14 0.14 0.14 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.11 -0.00 0.17 -0.02 0.03 -0.03 0.03 -0.00 -0.04 39 1 -0.06 0.29 0.07 0.01 -0.05 -0.03 0.00 -0.03 -0.01 40 1 -0.05 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.07 -0.12 -0.06 -0.00 0.01 0.00 0.01 -0.02 42 1 0.02 -0.02 0.02 0.09 -0.05 -0.06 -0.07 0.05 0.04 43 1 0.02 0.00 -0.00 -0.11 -0.05 0.10 -0.06 -0.03 0.08 44 1 -0.07 0.01 0.06 0.11 -0.05 -0.10 -0.08 0.03 0.07 45 1 0.00 -0.00 -0.00 0.02 -0.01 0.02 0.38 0.00 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.06 0.13 -0.43 47 1 0.02 0.00 0.01 -0.01 0.01 -0.05 0.03 0.13 -0.40 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.36 0.01 0.23 76 77 78 A A A Frequencies -- 1035.8940 1062.3428 1072.6569 Red. masses -- 3.1778 3.9681 2.2881 Frc consts -- 2.0091 2.6385 1.5511 IR Inten -- 31.7268 98.7206 11.2945 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.02 0.01 -0.04 -0.02 0.01 0.02 0.02 -0.05 5 7 0.04 -0.01 -0.04 0.03 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.04 -0.02 -0.02 0.07 0.06 -0.03 0.16 7 7 -0.15 -0.02 0.23 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.01 -0.02 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.12 -0.08 0.09 0.20 0.08 -0.03 0.03 0.11 11 6 0.05 0.09 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.01 12 6 -0.03 0.06 0.04 -0.14 -0.07 -0.02 0.01 -0.02 -0.04 13 6 -0.04 0.03 0.00 0.20 0.01 0.01 0.00 -0.01 0.01 14 6 -0.02 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.01 15 6 -0.00 -0.01 -0.02 -0.11 0.03 -0.16 -0.00 0.03 -0.09 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 0.00 0.01 17 6 0.01 -0.02 -0.00 -0.02 0.00 0.04 0.01 0.01 -0.02 18 6 -0.03 -0.01 -0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 0.10 0.01 0.01 -0.02 20 6 0.01 0.00 0.02 -0.04 0.02 -0.12 -0.01 -0.00 0.00 21 6 0.11 -0.05 -0.11 0.09 -0.03 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.02 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.04 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.05 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.02 0.01 -0.04 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.05 0.38 0.13 0.01 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.04 -0.44 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.04 -0.07 35 1 -0.01 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.00 0.09 36 1 0.04 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.17 -0.15 37 1 0.09 -0.09 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.16 38 1 -0.07 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.04 -0.10 -0.12 -0.09 0.02 -0.02 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.03 -0.03 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.22 -0.16 -0.12 0.17 -0.11 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.01 -0.00 -0.01 0.47 0.21 -0.48 44 1 0.21 -0.08 -0.18 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.16 0.01 0.08 -0.05 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.05 -0.16 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.05 -0.14 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.13 0.01 0.05 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.6353 1117.9449 1130.6267 Red. masses -- 2.9678 2.2365 1.8066 Frc consts -- 2.1414 1.6469 1.3607 IR Inten -- 4.2686 105.6189 24.6666 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 -0.01 0.04 3 9 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.03 -0.02 0.07 0.02 0.01 -0.03 0.02 0.02 -0.03 5 7 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.03 6 7 0.10 0.03 -0.03 0.03 -0.00 0.04 -0.07 -0.02 0.01 7 7 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 0.05 -0.17 -0.02 -0.10 -0.00 -0.08 -0.02 0.07 11 6 -0.03 -0.11 -0.07 -0.10 0.12 0.15 0.11 0.01 -0.03 12 6 0.01 0.03 0.06 0.03 0.01 0.00 0.04 0.00 -0.02 13 6 0.05 0.02 -0.07 0.03 0.03 -0.03 0.01 0.01 -0.03 14 6 -0.05 0.05 0.04 0.11 -0.03 -0.08 -0.06 -0.00 0.01 15 6 0.12 0.01 0.15 -0.01 -0.02 -0.07 -0.04 0.00 -0.03 16 6 0.00 0.02 -0.07 -0.00 0.01 -0.06 -0.01 0.02 -0.06 17 6 -0.06 -0.02 0.06 -0.04 -0.02 0.02 -0.04 -0.01 0.01 18 6 -0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 19 6 -0.07 -0.03 0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.03 20 6 0.05 0.02 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 21 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 22 6 -0.04 -0.00 -0.02 -0.02 0.00 -0.02 0.04 0.00 0.03 23 6 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.08 -0.03 0.05 -0.01 -0.01 0.01 0.03 0.02 -0.04 25 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 28 6 0.03 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.04 30 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.21 -0.10 -0.22 -0.12 0.05 0.09 0.32 -0.00 0.15 33 1 0.01 0.08 0.02 0.04 -0.08 0.08 0.07 -0.18 0.06 34 1 0.02 -0.05 0.03 -0.08 0.11 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.02 0.10 -0.12 -0.27 -0.40 0.09 0.11 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.18 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.17 -0.10 0.11 0.09 0.05 38 1 0.06 -0.02 -0.05 -0.11 0.01 0.18 0.03 0.01 -0.02 39 1 -0.20 -0.06 -0.08 -0.15 0.00 -0.07 -0.19 -0.03 -0.13 40 1 0.07 -0.04 0.20 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.12 -0.13 0.46 0.14 -0.14 42 1 0.05 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.19 0.09 -0.22 0.14 0.10 -0.15 -0.20 -0.10 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 45 1 0.13 0.02 0.03 0.08 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.11 -0.03 -0.01 0.02 0.08 0.03 -0.04 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.09 48 1 0.08 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1143.8270 1161.5430 1169.4277 Red. masses -- 1.4110 1.7944 2.1328 Frc consts -- 1.0877 1.4264 1.7185 IR Inten -- 7.0174 63.1022 25.0823 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.03 0.00 0.01 4 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -0.00 -0.00 0.06 0.06 0.02 -0.10 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.06 -0.03 0.10 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.06 15 6 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 0.01 -0.08 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 18 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.03 0.02 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.04 -0.04 -0.00 -0.03 24 6 0.06 0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.05 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.04 0.01 0.01 -0.06 -0.03 -0.10 0.40 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.36 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.10 -0.18 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.18 -0.04 37 1 0.04 0.03 0.01 -0.00 -0.07 -0.11 0.00 0.13 0.21 38 1 0.02 0.00 -0.02 0.01 -0.00 -0.05 -0.07 -0.01 0.08 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.28 0.12 0.02 0.11 40 1 0.05 -0.00 0.05 0.53 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.38 -0.11 0.08 0.07 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.11 -0.06 -0.09 43 1 0.01 0.00 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.03 44 1 0.01 -0.01 -0.01 0.06 -0.03 -0.05 -0.22 0.13 0.16 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.43 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.29 -0.14 0.28 0.01 0.00 -0.00 -0.01 0.00 -0.01 48 1 0.50 0.10 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1172.7494 1195.9354 1204.8448 Red. masses -- 1.7761 2.4531 1.3574 Frc consts -- 1.4393 2.0672 1.1609 IR Inten -- 56.5841 22.2112 14.8013 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.00 7 7 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.01 0.11 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.02 -0.06 0.01 -0.08 0.01 -0.00 0.01 12 6 -0.01 0.04 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 0.01 -0.16 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.00 0.00 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 -0.00 -0.00 -0.00 21 6 0.03 0.07 -0.10 0.02 -0.00 -0.02 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 23 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 25 6 -0.08 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.12 0.04 -0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.04 0.01 -0.04 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.06 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.08 0.18 0.01 0.09 -0.14 -0.04 -0.00 0.00 0.00 35 1 -0.02 0.04 0.02 -0.08 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.03 0.00 -0.01 0.17 0.04 0.00 -0.02 -0.01 37 1 0.00 -0.02 -0.04 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 39 1 0.03 0.00 0.02 -0.33 -0.02 -0.34 0.02 0.00 0.02 40 1 -0.04 -0.00 -0.02 0.27 0.02 0.15 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.48 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.40 0.61 -0.09 0.02 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.03 0.02 -0.05 -0.10 -0.04 0.08 44 1 -0.40 0.15 0.38 -0.05 0.02 0.04 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.05 0.01 0.01 0.38 0.05 0.06 46 1 0.00 0.00 -0.01 0.04 0.03 -0.08 0.13 0.11 -0.27 47 1 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.33 -0.22 0.52 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.50 -0.07 -0.08 88 89 90 A A A Frequencies -- 1227.8489 1235.2893 1242.6067 Red. masses -- 2.5918 1.7553 1.8252 Frc consts -- 2.3022 1.5781 1.6604 IR Inten -- 39.1117 57.0104 1.9078 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.01 0.00 0.02 0.05 -0.03 -0.05 -0.02 0.03 -0.01 6 7 0.03 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.00 -0.03 0.05 -0.00 0.01 -0.03 0.01 8 7 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.08 -0.02 0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.01 0.02 0.02 -0.01 -0.00 13 6 0.02 0.00 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.00 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.00 -0.00 0.01 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 22 6 0.08 0.03 -0.05 -0.01 -0.00 0.00 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.03 0.02 0.01 -0.01 0.13 0.04 -0.06 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.08 -0.02 -0.01 0.02 -0.03 -0.02 0.03 27 6 -0.10 -0.03 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.03 28 6 0.09 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 29 6 0.08 0.03 -0.04 0.01 0.00 0.00 0.00 -0.01 0.04 30 6 0.20 0.07 -0.10 0.07 0.02 -0.03 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.01 32 1 0.03 -0.05 -0.00 -0.10 0.15 0.06 -0.01 -0.01 -0.04 33 1 -0.01 0.06 0.03 0.01 -0.13 -0.11 0.02 -0.02 0.01 34 1 0.00 -0.10 -0.05 0.02 0.29 0.18 -0.02 -0.02 -0.02 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 -0.01 -0.03 -0.04 -0.02 0.07 0.11 0.02 -0.00 -0.02 38 1 -0.03 0.00 0.05 0.11 -0.00 -0.16 -0.01 0.00 0.02 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 40 1 -0.03 -0.00 -0.02 0.14 0.01 0.09 -0.03 -0.00 -0.02 41 1 -0.01 -0.00 -0.00 0.04 0.00 0.02 -0.01 -0.00 -0.00 42 1 0.08 -0.09 -0.01 -0.35 0.44 0.03 0.13 -0.17 0.01 43 1 -0.41 -0.17 0.34 0.08 0.03 -0.07 0.50 0.21 -0.41 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.24 -0.16 0.10 0.11 45 1 -0.36 -0.09 0.07 -0.18 -0.04 0.01 -0.43 -0.08 -0.00 46 1 -0.33 -0.17 0.34 -0.10 -0.05 0.11 -0.18 -0.10 0.22 47 1 0.17 0.07 -0.12 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.19 0.05 -0.04 -0.05 -0.01 -0.00 -0.27 -0.06 0.01 91 92 93 A A A Frequencies -- 1250.4435 1264.0014 1304.7656 Red. masses -- 2.4345 1.8422 3.9440 Frc consts -- 2.2428 1.7341 3.9559 IR Inten -- 16.8171 24.8628 82.3626 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.01 0.07 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.03 -0.02 4 8 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 5 7 0.01 -0.13 0.14 0.01 0.02 -0.03 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.01 0.10 -0.08 -0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.05 0.06 0.01 0.07 0.01 -0.01 0.04 11 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 12 6 -0.03 0.11 -0.03 -0.00 -0.03 -0.01 0.00 0.02 -0.00 13 6 0.03 0.01 -0.01 -0.10 0.01 -0.13 -0.04 0.01 -0.07 14 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.05 0.04 -0.12 -0.11 0.02 -0.19 17 6 -0.01 -0.00 0.01 -0.07 -0.02 0.02 -0.09 -0.05 0.13 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.12 0.02 0.03 21 6 0.09 -0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 -0.00 -0.01 0.02 0.01 -0.02 0.08 0.34 0.09 -0.04 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 6 0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.09 -0.05 0.07 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.28 0.11 -0.01 0.01 -0.03 0.02 -0.04 -0.04 34 1 0.02 -0.33 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.06 -0.00 0.01 0.00 -0.01 0.01 -0.00 36 1 0.01 0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.05 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.09 -0.00 0.15 -0.02 -0.00 -0.05 -0.00 0.01 0.03 39 1 0.09 0.00 0.10 0.54 -0.00 0.59 -0.45 -0.07 -0.18 40 1 -0.14 -0.01 -0.10 -0.32 0.00 -0.29 0.21 0.01 0.16 41 1 0.02 0.01 -0.02 0.28 0.07 -0.04 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.02 -0.00 43 1 0.10 0.05 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.28 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 94 95 96 A A A Frequencies -- 1311.8123 1317.8438 1334.0664 Red. masses -- 3.4982 2.8682 1.9452 Frc consts -- 3.5469 2.9348 2.0397 IR Inten -- 15.9503 50.2176 9.8581 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.06 0.08 6 7 -0.12 -0.01 -0.06 -0.02 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.07 0.12 -0.02 -0.02 0.07 -0.05 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.06 -0.09 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.02 -0.11 -0.03 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.03 -0.03 13 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.08 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.02 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.22 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.04 0.02 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.06 24 6 0.01 -0.07 0.25 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.02 -0.04 0.07 26 6 -0.09 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.00 0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.03 0.10 -0.21 -0.04 -0.23 0.75 0.26 33 1 0.02 -0.07 -0.01 -0.05 0.28 0.02 0.03 -0.14 0.06 34 1 -0.03 0.04 -0.01 0.13 -0.40 -0.04 -0.09 0.17 -0.02 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 0.04 -0.11 -0.10 36 1 -0.00 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.05 0.14 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.08 0.05 0.12 38 1 0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.13 39 1 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.04 40 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 41 1 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.03 -0.05 0.01 0.13 -0.19 0.02 43 1 0.05 0.05 -0.18 0.01 0.01 -0.02 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.12 0.09 -0.12 -0.00 45 1 -0.49 -0.07 -0.08 -0.05 -0.01 -0.01 0.01 0.00 0.00 46 1 0.25 0.19 -0.48 0.02 0.02 -0.05 -0.00 -0.00 0.01 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 48 1 0.35 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.8639 1345.6453 1356.6449 Red. masses -- 2.1916 3.2065 2.7376 Frc consts -- 2.3111 3.4209 2.9686 IR Inten -- 5.6837 32.4760 15.7164 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.01 0.11 -0.08 -0.00 0.04 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 7 7 0.00 -0.00 0.00 0.01 -0.08 0.06 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.10 0.12 -0.00 -0.04 0.04 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.08 -0.02 -0.01 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.02 0.02 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.14 14 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 0.03 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 -0.08 -0.03 0.06 17 6 0.00 -0.00 0.00 -0.07 0.00 -0.07 0.08 -0.00 0.08 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 0.07 -0.00 0.09 20 6 -0.00 -0.00 0.00 0.10 0.04 -0.06 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.01 0.03 -0.03 22 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.01 0.03 -0.11 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.00 0.07 25 6 0.00 0.00 -0.00 0.03 0.03 -0.08 0.02 -0.00 -0.02 26 6 -0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.05 0.04 -0.10 0.00 0.00 -0.00 0.02 0.01 -0.03 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 -0.06 0.00 -0.04 -0.01 -0.00 0.00 -0.07 -0.01 0.00 30 6 0.11 -0.05 0.23 0.00 -0.00 0.00 0.01 -0.00 0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.01 0.01 -0.03 0.30 0.16 0.04 0.53 0.35 33 1 -0.00 0.02 0.00 -0.14 0.61 0.11 -0.11 0.40 0.19 34 1 0.01 -0.01 0.00 0.12 -0.35 -0.04 0.07 -0.10 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.06 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.11 37 1 0.00 -0.00 -0.00 -0.05 0.01 0.03 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.05 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.08 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.12 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.14 0.25 -0.07 -0.02 0.07 -0.04 43 1 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.04 -0.03 0.07 44 1 -0.00 0.00 -0.00 -0.08 0.11 0.00 -0.03 0.03 0.01 45 1 0.44 0.08 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.12 0.28 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.24 0.17 -0.41 -0.03 -0.02 0.03 -0.14 -0.08 0.18 48 1 -0.53 -0.08 -0.09 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9628 1373.2500 1397.4329 Red. masses -- 3.1608 1.5641 2.3150 Frc consts -- 3.4493 1.7379 2.6636 IR Inten -- 1.3839 10.6205 41.5922 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.03 0.01 -0.05 -0.02 0.09 6 7 -0.10 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.00 -0.01 0.01 0.03 -0.02 -0.02 -0.08 0.10 -0.00 8 7 -0.00 -0.03 0.03 -0.01 0.07 -0.06 0.01 -0.08 0.06 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.03 0.01 0.03 0.03 0.05 12 6 0.01 -0.03 -0.01 0.00 -0.10 -0.07 0.02 -0.06 -0.06 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.03 16 6 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.04 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.20 0.01 0.13 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.10 22 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.15 0.01 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.13 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.11 0.35 0.09 0.08 -0.17 -0.03 -0.20 -0.16 -0.26 33 1 -0.06 0.26 0.11 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.12 -0.04 0.03 0.49 0.20 0.05 0.44 0.17 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.05 0.07 36 1 -0.01 -0.02 0.06 0.01 -0.00 -0.04 -0.02 0.02 -0.02 37 1 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.06 0.02 0.01 38 1 0.01 0.00 -0.02 0.10 0.01 -0.17 0.20 0.02 -0.33 39 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 41 1 0.04 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.00 0.04 -0.03 -0.12 0.07 0.10 0.30 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.01 0.06 -0.02 -0.06 -0.20 0.08 0.19 45 1 0.36 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.28 0.16 -0.36 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1405.8375 1411.0494 1440.0492 Red. masses -- 1.4980 1.2480 1.3960 Frc consts -- 1.7443 1.4640 1.7057 IR Inten -- 22.2429 2.0383 192.5363 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 8 7 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.11 -0.00 -0.08 -0.05 0.01 -0.03 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 14 6 0.03 0.05 0.06 0.03 -0.07 -0.09 -0.01 -0.01 -0.01 15 6 0.05 -0.00 0.05 0.02 -0.01 0.03 -0.02 -0.00 -0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.03 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.03 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.62 -0.10 0.48 0.31 -0.06 0.24 -0.11 0.08 -0.06 33 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.12 34 1 0.00 0.17 0.07 -0.00 0.03 0.01 0.04 0.27 0.13 35 1 -0.15 -0.21 -0.23 0.05 0.46 0.22 0.08 0.02 0.08 36 1 0.14 -0.11 -0.15 -0.22 0.30 0.35 -0.05 0.05 0.08 37 1 -0.12 -0.12 -0.24 -0.04 0.12 0.51 0.07 0.04 0.03 38 1 -0.05 -0.01 0.07 0.04 0.01 -0.07 -0.47 -0.06 0.74 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.08 -0.08 -0.03 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.05 -0.01 0.01 0.01 0.05 -0.04 -0.02 45 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1450.5983 1459.9448 1488.5478 Red. masses -- 3.1059 3.7804 1.3834 Frc consts -- 3.8506 4.7475 1.8060 IR Inten -- 16.7177 30.1576 29.4021 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.08 -0.06 -0.06 6 7 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.01 0.00 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.07 0.06 -0.04 13 6 0.00 -0.00 0.00 0.01 0.04 -0.14 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.18 -0.02 0.00 -0.02 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.01 0.02 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.04 0.02 0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.03 0.06 -0.02 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.03 0.04 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.00 0.02 24 6 0.09 -0.01 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 26 6 0.18 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 0.11 -0.05 0.01 0.01 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.11 -0.09 -0.23 0.55 34 1 0.01 0.00 0.00 0.18 -0.29 -0.05 0.70 -0.24 0.20 35 1 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.01 38 1 -0.01 -0.00 0.01 0.18 0.02 -0.31 -0.06 -0.01 0.08 39 1 -0.00 0.00 -0.00 0.08 -0.03 0.24 -0.01 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.16 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.08 0.04 43 1 -0.11 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.03 0.03 45 1 -0.49 -0.05 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.12 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.12 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.46 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1495.9453 1498.5912 1505.2632 Red. masses -- 2.2403 1.0567 1.1069 Frc consts -- 2.9538 1.3982 1.4777 IR Inten -- 24.9800 7.1516 13.9048 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 5 7 0.16 -0.13 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.01 6 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.08 0.08 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 -0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.09 0.04 0.08 0.01 -0.00 -0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.09 -0.08 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.03 0.03 0.04 0.08 0.10 -0.04 0.06 33 1 -0.05 0.50 -0.41 0.00 -0.05 0.05 0.01 -0.06 0.04 34 1 -0.33 -0.15 -0.16 0.04 -0.01 0.01 0.02 0.02 0.01 35 1 0.17 -0.14 0.07 -0.05 -0.33 -0.17 0.55 -0.28 0.31 36 1 -0.07 0.09 0.11 -0.03 0.60 -0.21 -0.20 -0.12 0.46 37 1 0.19 0.05 -0.09 0.60 0.26 0.07 0.21 -0.02 -0.40 38 1 -0.13 -0.02 0.22 0.03 0.00 -0.05 0.05 0.01 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.05 -0.16 0.09 -0.01 0.01 -0.01 -0.01 0.02 -0.01 43 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 44 1 -0.21 0.11 0.17 0.02 -0.01 -0.01 0.03 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 46 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 47 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 48 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 112 113 114 A A A Frequencies -- 1510.9092 1531.1243 1555.9089 Red. masses -- 3.4328 3.2988 3.7534 Frc consts -- 4.6172 4.5565 5.3536 IR Inten -- 0.6003 153.6081 96.2376 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -0.00 -0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.15 -0.00 0.00 -0.00 18 6 -0.13 -0.09 0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.25 -0.03 22 6 0.08 0.07 -0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.21 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.17 0.09 26 6 0.06 0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.08 0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.12 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 33 1 0.00 -0.02 0.00 -0.01 0.05 0.01 -0.02 0.17 -0.10 34 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.17 0.10 -0.05 35 1 0.16 -0.12 0.07 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.08 0.09 0.12 0.01 -0.01 -0.01 0.00 -0.00 -0.01 37 1 0.17 0.05 -0.09 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.46 0.02 0.38 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.25 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.05 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.44 -0.07 43 1 -0.32 -0.09 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.24 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.25 -0.15 0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.22 -0.13 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.01 48 1 -0.34 -0.08 0.06 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1559.9087 1562.7463 1604.7915 Red. masses -- 7.8649 3.3755 6.8715 Frc consts -- 11.2756 4.8570 10.4264 IR Inten -- 39.8584 42.5008 0.1061 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.01 -0.00 0.00 -0.08 -0.03 0.06 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.53 0.15 -0.16 0.05 0.01 -0.01 0.11 0.04 -0.05 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 0.04 -0.12 -0.15 -0.08 0.17 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.04 -0.04 0.11 0.05 0.04 -0.12 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.03 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.07 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.01 -0.05 -0.16 0.02 -0.16 27 6 0.00 -0.02 0.08 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.04 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 -0.00 -0.06 -0.13 -0.02 -0.02 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.12 0.05 -0.08 -0.14 0.06 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.42 0.01 -0.26 -0.02 -0.00 -0.01 -0.10 -0.00 -0.06 33 1 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.09 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.01 -0.01 0.01 0.02 37 1 0.12 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.06 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.01 0.06 44 1 0.03 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.16 -0.03 0.01 0.50 0.10 -0.01 0.28 0.10 -0.15 46 1 0.11 0.05 -0.08 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.06 -0.01 -0.02 0.26 0.14 -0.30 0.31 0.12 -0.20 48 1 0.17 0.05 -0.04 0.41 0.07 0.02 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.2039 1657.8871 1666.3602 Red. masses -- 8.4050 5.6992 7.3933 Frc consts -- 13.3224 9.2294 12.0956 IR Inten -- 79.6454 179.0110 155.9481 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.05 0.10 -0.35 0.00 0.00 -0.00 -0.22 -0.04 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.13 -0.08 0.21 -0.00 -0.00 0.00 0.36 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.15 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.28 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.33 -0.08 0.03 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.08 -0.13 0.45 -0.00 -0.00 0.00 0.22 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.02 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.33 -0.05 -0.12 0.00 -0.00 0.00 -0.19 0.03 -0.30 40 1 0.30 0.07 -0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.28 -0.03 -0.14 -0.00 -0.00 0.00 0.31 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2334.3781 3066.3974 3100.4340 Red. masses -- 12.6837 1.0357 1.0839 Frc consts -- 40.7230 5.7376 6.1386 IR Inten -- 248.4684 30.5181 5.3911 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.17 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.27 -0.18 0.32 0.07 0.04 -0.07 36 1 -0.00 0.00 0.00 0.54 0.08 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.24 0.57 -0.21 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3104.4521 3137.2633 3163.4638 Red. masses -- 1.0629 1.1029 1.1024 Frc consts -- 6.0357 6.3956 6.5001 IR Inten -- 26.2458 36.4501 18.7605 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 -0.05 0.09 -0.02 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.85 0.17 0.12 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.08 -0.03 0.07 -0.52 -0.33 0.62 36 1 -0.00 -0.00 0.00 0.64 0.11 0.26 -0.35 -0.05 -0.16 37 1 -0.00 0.01 -0.00 0.25 -0.62 0.21 0.10 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3178.9917 3208.4994 3213.7158 Red. masses -- 1.1040 1.0883 1.0904 Frc consts -- 6.5737 6.6009 6.6353 IR Inten -- 1.5000 8.8263 5.3151 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.32 0.75 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.24 0.77 0.00 0.02 -0.06 46 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.26 0.00 -0.18 47 1 -0.00 0.00 -0.00 -0.48 0.01 -0.32 0.07 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.09 -0.03 -0.28 0.90 130 131 132 A A A Frequencies -- 3223.1728 3223.6768 3234.3874 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7062 6.6709 6.7410 IR Inten -- 9.9828 1.6075 1.6296 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.29 -0.13 0.81 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.17 0.55 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.78 -0.01 0.52 47 1 0.67 -0.01 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.09 0.30 133 134 135 A A A Frequencies -- 3236.4185 3240.5096 3271.2483 Red. masses -- 1.0936 1.0937 1.0967 Frc consts -- 6.7493 6.7669 6.9144 IR Inten -- 4.3790 0.6048 4.5264 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.55 -0.27 0.60 0.07 0.03 -0.07 -0.00 -0.00 0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.31 0.70 -0.00 -0.00 0.00 41 1 0.16 -0.07 0.46 -0.01 0.00 -0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.07 -0.18 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.69 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3280.2122 3280.4767 3575.0081 Red. masses -- 1.1005 1.0948 1.0675 Frc consts -- 6.9765 6.9414 8.0381 IR Inten -- 1.4151 4.5007 510.3729 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.04 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.01 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.98 -0.10 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.38 -0.33 0.83 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.06 0.76 -0.00 -0.00 0.00 44 1 -0.00 0.15 -0.15 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6708.23869******************** X 0.99972 0.01848 -0.01473 Y -0.01213 0.93634 0.35088 Z 0.02028 -0.35061 0.93630 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01291 0.00298 0.00283 Rotational constants (GHZ): 0.26903 0.06207 0.05894 Zero-point vibrational energy 939718.5 (Joules/Mol) 224.59811 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.99 20.84 32.60 53.08 58.90 (Kelvin) 70.79 81.17 95.53 103.54 137.46 177.84 198.83 208.20 233.60 266.40 286.79 306.21 323.65 341.83 344.34 397.38 406.94 410.46 430.79 458.86 487.17 509.91 553.52 571.73 586.67 588.77 638.99 674.24 691.98 743.51 757.78 772.95 818.48 819.41 838.70 841.61 879.43 883.70 897.24 917.76 948.39 951.61 986.06 994.29 1015.23 1033.53 1057.83 1078.34 1096.93 1112.18 1117.47 1119.42 1198.88 1209.99 1220.05 1237.12 1250.95 1253.46 1298.64 1312.24 1322.43 1388.35 1402.41 1403.80 1409.77 1415.69 1434.17 1455.79 1479.74 1484.28 1490.42 1528.47 1543.31 1592.20 1608.47 1626.72 1645.71 1671.20 1682.55 1687.32 1720.68 1733.50 1766.60 1777.31 1787.83 1799.11 1818.62 1877.27 1887.41 1896.08 1919.42 1924.89 1936.08 1951.91 1958.12 1975.80 2010.59 2022.69 2030.19 2071.91 2087.09 2100.54 2141.69 2152.33 2156.14 2165.74 2173.86 2202.95 2238.61 2244.36 2248.44 2308.94 2359.89 2385.33 2397.52 3358.65 4411.86 4460.83 4466.61 4513.82 4551.52 4573.86 4616.31 4623.82 4637.43 4638.15 4653.56 4656.48 4662.37 4706.60 4719.49 4719.87 5143.64 Zero-point correction= 0.357920 (Hartree/Particle) Thermal correction to Energy= 0.384459 Thermal correction to Enthalpy= 0.385403 Thermal correction to Gibbs Free Energy= 0.297052 Sum of electronic and zero-point Energies= -1795.085770 Sum of electronic and thermal Energies= -1795.059231 Sum of electronic and thermal Enthalpies= -1795.058287 Sum of electronic and thermal Free Energies= -1795.146638 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.252 101.844 185.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.033 Vibrational 239.474 95.882 104.803 Vibration 1 0.593 1.987 7.930 Vibration 2 0.593 1.986 7.275 Vibration 3 0.593 1.985 6.387 Vibration 4 0.594 1.982 5.419 Vibration 5 0.594 1.981 5.213 Vibration 6 0.595 1.978 4.849 Vibration 7 0.596 1.975 4.579 Vibration 8 0.598 1.970 4.257 Vibration 9 0.598 1.967 4.099 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.929 3.043 Vibration 12 0.614 1.915 2.829 Vibration 13 0.616 1.908 2.741 Vibration 14 0.622 1.889 2.522 Vibration 15 0.631 1.860 2.276 Vibration 16 0.637 1.841 2.139 Vibration 17 0.644 1.821 2.019 Vibration 18 0.650 1.803 1.919 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.808 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.705 1.516 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.675 1.420 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.598 1.219 Vibration 27 0.730 1.566 1.147 Vibration 28 0.754 1.503 1.021 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.450 0.929 Vibration 32 0.804 1.374 0.814 Vibration 33 0.826 1.320 0.741 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.925 1.099 0.506 Vibration 39 0.926 1.097 0.505 Vibration 40 0.940 1.068 0.480 Vibration 41 0.942 1.064 0.476 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.232012-136 -136.634490 -314.612539 Total V=0 0.993295D+28 27.997078 64.465655 Vib (Bot) 0.233478-152 -152.631754 -351.447601 Vib (Bot) 1 0.198886D+02 1.298605 2.990147 Vib (Bot) 2 0.143007D+02 1.155356 2.660305 Vib (Bot) 3 0.914155D+01 0.961020 2.212830 Vib (Bot) 4 0.560922D+01 0.748902 1.724412 Vib (Bot) 5 0.505372D+01 0.703611 1.620124 Vib (Bot) 6 0.420167D+01 0.623422 1.435481 Vib (Bot) 7 0.366185D+01 0.563701 1.297969 Vib (Bot) 8 0.310764D+01 0.492430 1.133863 Vib (Bot) 9 0.286509D+01 0.457139 1.052601 Vib (Bot) 10 0.214994D+01 0.332426 0.765438 Vib (Bot) 11 0.165193D+01 0.217991 0.501942 Vib (Bot) 12 0.147208D+01 0.167931 0.386676 Vib (Bot) 13 0.140334D+01 0.147163 0.338855 Vib (Bot) 14 0.124427D+01 0.094914 0.218547 Vib (Bot) 15 0.108280D+01 0.034548 0.079549 Vib (Bot) 16 0.100058D+01 0.000254 0.000585 Vib (Bot) 17 0.932152D+00 -0.030513 -0.070259 Vib (Bot) 18 0.877489D+00 -0.056758 -0.130691 Vib (Bot) 19 0.826208D+00 -0.082910 -0.190908 Vib (Bot) 20 0.819539D+00 -0.086430 -0.199013 Vib (Bot) 21 0.697494D+00 -0.156459 -0.360261 Vib (Bot) 22 0.678736D+00 -0.168299 -0.387523 Vib (Bot) 23 0.672033D+00 -0.172609 -0.397448 Vib (Bot) 24 0.635376D+00 -0.196969 -0.453538 Vib (Bot) 25 0.589811D+00 -0.229287 -0.527954 Vib (Bot) 26 0.548879D+00 -0.260523 -0.599877 Vib (Bot) 27 0.519094D+00 -0.284754 -0.655671 Vib (Bot) 28 0.468416D+00 -0.329368 -0.758399 Vib (Bot) 29 0.449399D+00 -0.347368 -0.799845 Vib (Bot) 30 0.434614D+00 -0.361896 -0.833296 Vib (Bot) 31 0.432599D+00 -0.363915 -0.837945 Vib (Bot) 32 0.387960D+00 -0.411213 -0.946852 Vib (Bot) 33 0.360355D+00 -0.443269 -1.020666 Vib (Bot) 34 0.347458D+00 -0.459098 -1.057112 Vib (Bot) 35 0.313280D+00 -0.504068 -1.160659 Vib (Bot) 36 0.304592D+00 -0.516282 -1.188783 Vib (Bot) 37 0.295683D+00 -0.529174 -1.218468 Vib (Bot) 38 0.270846D+00 -0.567278 -1.306205 Vib (Bot) 39 0.270364D+00 -0.568051 -1.307985 Vib (Bot) 40 0.260644D+00 -0.583952 -1.344598 Vib (Bot) 41 0.259213D+00 -0.586343 -1.350106 Vib (Bot) 42 0.241464D+00 -0.617147 -1.421033 Vib (Bot) 43 0.239555D+00 -0.620594 -1.428971 Vib (V=0) 0.999572D+12 11.999814 27.630593 Vib (V=0) 1 0.203949D+02 1.309522 3.015285 Vib (V=0) 2 0.148094D+02 1.170537 2.695262 Vib (V=0) 3 0.965522D+01 0.984762 2.267499 Vib (V=0) 4 0.613146D+01 0.787564 1.813433 Vib (V=0) 5 0.557839D+01 0.746509 1.718901 Vib (V=0) 6 0.473131D+01 0.674982 1.554203 Vib (V=0) 7 0.419583D+01 0.622818 1.434091 Vib (V=0) 8 0.364760D+01 0.562008 1.294071 Vib (V=0) 9 0.340840D+01 0.532550 1.226242 Vib (V=0) 10 0.270731D+01 0.432538 0.995956 Vib (V=0) 11 0.222594D+01 0.347513 0.800178 Vib (V=0) 12 0.205468D+01 0.312743 0.720118 Vib (V=0) 13 0.198975D+01 0.298799 0.688010 Vib (V=0) 14 0.184097D+01 0.265047 0.610293 Vib (V=0) 15 0.169267D+01 0.228571 0.526305 Vib (V=0) 16 0.161856D+01 0.209128 0.481535 Vib (V=0) 17 0.155778D+01 0.192507 0.443265 Vib (V=0) 18 0.150994D+01 0.178961 0.412073 Vib (V=0) 19 0.146572D+01 0.166052 0.382348 Vib (V=0) 20 0.146002D+01 0.164360 0.378452 Vib (V=0) 21 0.135819D+01 0.132962 0.306157 Vib (V=0) 22 0.134302D+01 0.128082 0.294921 Vib (V=0) 23 0.133763D+01 0.126337 0.290901 Vib (V=0) 24 0.130852D+01 0.116780 0.268896 Vib (V=0) 25 0.127322D+01 0.104905 0.241553 Vib (V=0) 26 0.124247D+01 0.094287 0.217105 Vib (V=0) 27 0.122073D+01 0.086621 0.199453 Vib (V=0) 28 0.118514D+01 0.073769 0.169859 Vib (V=0) 29 0.117228D+01 0.069031 0.158950 Vib (V=0) 30 0.116249D+01 0.065388 0.150562 Vib (V=0) 31 0.116117D+01 0.064895 0.149425 Vib (V=0) 32 0.113286D+01 0.054177 0.124746 Vib (V=0) 33 0.111632D+01 0.047790 0.110041 Vib (V=0) 34 0.110887D+01 0.044882 0.103345 Vib (V=0) 35 0.109004D+01 0.037441 0.086212 Vib (V=0) 36 0.108547D+01 0.035618 0.082014 Vib (V=0) 37 0.108089D+01 0.033780 0.077781 Vib (V=0) 38 0.106865D+01 0.028834 0.066392 Vib (V=0) 39 0.106842D+01 0.028740 0.066177 Vib (V=0) 40 0.106386D+01 0.026884 0.061902 Vib (V=0) 41 0.106320D+01 0.026614 0.061281 Vib (V=0) 42 0.105525D+01 0.023356 0.053780 Vib (V=0) 43 0.105442D+01 0.023016 0.052995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276644D+08 7.441921 17.135656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003332 -0.000002357 2 9 0.000000449 -0.000002873 -0.000000775 3 9 -0.000000114 0.000000817 -0.000000208 4 8 -0.000000271 0.000001558 0.000000658 5 7 -0.000000257 -0.000001181 0.000003205 6 7 0.000000170 -0.000000118 -0.000001507 7 7 -0.000000493 0.000000284 0.000004104 8 7 -0.000000501 -0.000001539 0.000005866 9 7 -0.000000521 0.000003430 0.000000044 10 6 -0.000000065 -0.000000075 0.000000074 11 6 0.000000254 -0.000000496 -0.000001837 12 6 0.000000045 -0.000001604 0.000001440 13 6 -0.000000058 0.000000174 -0.000000038 14 6 0.000000203 0.000001110 -0.000003128 15 6 0.000000385 -0.000001085 -0.000001813 16 6 0.000000274 -0.000001186 -0.000000499 17 6 -0.000000209 0.000001810 0.000000471 18 6 0.000000250 -0.000001044 -0.000001643 19 6 0.000000192 -0.000001068 -0.000000454 20 6 -0.000000249 0.000002082 0.000000283 21 6 -0.000000179 -0.000002361 0.000004294 22 6 0.000000582 -0.000002801 -0.000002077 23 6 -0.000000090 0.000000618 -0.000000140 24 6 0.000000153 -0.000000089 -0.000001295 25 6 -0.000000535 0.000000008 0.000005531 26 6 0.000000313 -0.000000932 -0.000001473 27 6 -0.000000139 0.000001706 -0.000000794 28 6 0.000000124 -0.000000039 -0.000001127 29 6 -0.000000321 0.000002615 -0.000000429 30 6 -0.000000225 0.000001736 -0.000000589 31 6 -0.000000096 0.000002781 -0.000000370 32 1 0.000000470 -0.000001614 -0.000002299 33 1 0.000000038 -0.000001632 0.000001552 34 1 0.000000252 -0.000002867 0.000000991 35 1 0.000000016 0.000002230 -0.000002691 36 1 0.000000174 0.000001517 -0.000003185 37 1 0.000000408 0.000000720 -0.000004470 38 1 -0.000000418 0.000001609 0.000001947 39 1 -0.000000462 0.000002926 0.000000703 40 1 0.000000356 -0.000002182 -0.000000841 41 1 -0.000000496 0.000003349 0.000000576 42 1 0.000000035 -0.000003573 0.000003787 43 1 0.000000736 -0.000003801 -0.000002303 44 1 -0.000000885 0.000001075 0.000006648 45 1 0.000000500 -0.000002320 -0.000001921 46 1 -0.000000231 0.000002353 -0.000000584 47 1 0.000000247 -0.000000698 -0.000001329 48 1 -0.000000498 0.000004002 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000001813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000144 RMS 0.000000021 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00053 0.00230 0.00280 0.00337 0.00459 Eigenvalues --- 0.00593 0.00905 0.01089 0.01455 0.01508 Eigenvalues --- 0.01564 0.01646 0.01711 0.01746 0.01753 Eigenvalues --- 0.01858 0.01942 0.02205 0.02237 0.02313 Eigenvalues --- 0.02347 0.02401 0.02408 0.02485 0.02493 Eigenvalues --- 0.02685 0.02721 0.02848 0.02861 0.03353 Eigenvalues --- 0.03703 0.03728 0.03801 0.04233 0.04407 Eigenvalues --- 0.04562 0.04647 0.04775 0.04915 0.05225 Eigenvalues --- 0.05396 0.05787 0.06134 0.06574 0.07261 Eigenvalues --- 0.07625 0.08018 0.08239 0.08259 0.09655 Eigenvalues --- 0.10035 0.10711 0.11155 0.11264 0.11715 Eigenvalues --- 0.11848 0.11987 0.12029 0.12234 0.12406 Eigenvalues --- 0.12834 0.13578 0.14258 0.14808 0.15621 Eigenvalues --- 0.16286 0.17381 0.17543 0.17708 0.17900 Eigenvalues --- 0.18283 0.18564 0.18945 0.19150 0.19412 Eigenvalues --- 0.19632 0.20165 0.20500 0.20693 0.20888 Eigenvalues --- 0.21827 0.22720 0.23019 0.23243 0.24385 Eigenvalues --- 0.25784 0.26269 0.26512 0.27007 0.28412 Eigenvalues --- 0.28542 0.29345 0.29812 0.30890 0.31445 Eigenvalues --- 0.33698 0.34063 0.34196 0.34523 0.34630 Eigenvalues --- 0.34753 0.35274 0.35509 0.35896 0.36039 Eigenvalues --- 0.36386 0.36679 0.36748 0.36798 0.36878 Eigenvalues --- 0.37347 0.37430 0.37478 0.37720 0.38109 Eigenvalues --- 0.38132 0.38994 0.40056 0.41469 0.42298 Eigenvalues --- 0.42412 0.42869 0.43819 0.44451 0.45769 Eigenvalues --- 0.46205 0.46570 0.46991 0.47056 0.48225 Eigenvalues --- 0.49030 0.49801 0.51422 0.52590 0.53004 Eigenvalues --- 0.56663 0.60216 1.23347 Angle between quadratic step and forces= 80.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33810 0.00000 0.00000 0.00000 0.00000 3.33810 R2 3.25768 -0.00000 0.00000 -0.00000 -0.00000 3.25768 R3 2.57292 0.00000 0.00000 0.00000 0.00000 2.57292 R4 2.54973 0.00000 0.00000 0.00000 0.00000 2.54973 R5 2.67573 -0.00000 0.00000 -0.00000 -0.00000 2.67573 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 0.00000 0.00000 -0.00000 -0.00000 2.57538 R8 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R9 2.54551 -0.00000 0.00000 -0.00000 -0.00000 2.54550 R10 2.45669 -0.00000 0.00000 -0.00000 -0.00000 2.45669 R11 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50971 -0.00000 0.00000 -0.00000 -0.00000 2.50971 R14 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R15 2.20058 -0.00000 0.00000 -0.00000 -0.00000 2.20058 R16 2.97108 0.00000 0.00000 0.00000 0.00000 2.97108 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85855 0.00000 0.00000 0.00000 0.00000 2.85855 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78599 0.00000 0.00000 0.00000 0.00000 2.78599 R34 2.62591 0.00000 0.00000 0.00000 0.00000 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65947 0.00000 0.00000 0.00000 0.00000 2.65947 R41 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.62404 0.00000 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70506 0.00000 0.00000 0.00000 0.00000 2.70506 A1 1.55795 -0.00000 0.00000 -0.00000 -0.00000 1.55795 A2 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A4 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A5 2.27510 -0.00000 0.00000 -0.00000 -0.00000 2.27510 A6 1.96259 -0.00000 0.00000 -0.00000 -0.00000 1.96259 A7 1.79288 -0.00000 0.00000 -0.00000 -0.00000 1.79288 A8 1.79307 0.00000 0.00000 -0.00000 -0.00000 1.79307 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A15 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A16 1.97975 0.00000 0.00000 -0.00000 -0.00000 1.97975 A17 1.85174 -0.00000 0.00000 -0.00000 -0.00000 1.85174 A18 1.91837 -0.00000 0.00000 0.00000 0.00000 1.91837 A19 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A20 1.86905 -0.00000 0.00000 -0.00000 -0.00000 1.86905 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A23 1.87309 -0.00000 0.00000 -0.00000 -0.00000 1.87309 A24 1.89725 -0.00000 0.00000 0.00000 0.00000 1.89725 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14557 -0.00000 0.00000 -0.00000 -0.00000 2.14557 A28 2.10995 -0.00000 0.00000 0.00000 0.00000 2.10995 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A33 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A34 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A35 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A38 2.19749 -0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A45 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A46 2.07734 -0.00000 0.00000 0.00000 0.00000 2.07734 A47 2.20736 -0.00000 0.00000 -0.00000 -0.00000 2.20736 A48 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 A49 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A50 2.12531 0.00000 0.00000 -0.00000 -0.00000 2.12531 A51 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 A52 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A53 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A54 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A55 2.14360 0.00000 0.00000 0.00000 0.00000 2.14360 A56 2.21039 0.00000 0.00000 -0.00000 -0.00000 2.21039 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10398 0.00000 0.00000 -0.00000 -0.00000 2.10398 A59 2.25215 0.00000 0.00000 0.00000 0.00000 2.25215 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 A62 2.13033 -0.00000 0.00000 -0.00000 -0.00000 2.13033 A63 2.12476 -0.00000 0.00000 -0.00000 -0.00000 2.12476 A64 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A65 2.06935 0.00000 0.00000 -0.00000 -0.00000 2.06935 A66 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15707 -0.00000 0.00000 -0.00000 -0.00000 2.15707 A69 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A71 2.07090 0.00000 0.00000 -0.00000 -0.00000 2.07090 A72 2.11159 -0.00000 0.00000 0.00000 0.00000 2.11159 A73 2.07514 -0.00000 0.00000 -0.00000 -0.00000 2.07514 A74 2.09646 0.00000 0.00000 -0.00000 -0.00000 2.09646 A75 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A76 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A77 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A78 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A79 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A81 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00672 D2 3.11227 0.00000 0.00000 0.00000 0.00000 3.11227 D3 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13676 0.00000 0.00000 0.00000 0.00000 3.13677 D5 -2.79930 0.00000 0.00000 -0.00000 -0.00000 -2.79930 D6 -0.72176 -0.00000 0.00000 -0.00000 -0.00000 -0.72176 D7 1.40251 0.00000 0.00000 -0.00000 -0.00000 1.40251 D8 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12280 D9 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D10 -0.98753 -0.00000 0.00000 0.00000 0.00000 -0.98753 D11 1.10367 0.00000 0.00000 0.00000 0.00000 1.10367 D12 -3.12399 -0.00000 0.00000 0.00000 0.00000 -3.12399 D13 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 D14 -2.05844 0.00000 0.00000 0.00000 0.00000 -2.05844 D15 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D16 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D17 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D18 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D19 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D20 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D21 -3.11143 -0.00000 0.00000 -0.00000 -0.00000 -3.11143 D22 0.00555 -0.00000 0.00000 0.00000 0.00000 0.00555 D23 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D24 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D25 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D26 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D27 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92767 -0.00000 0.00000 -0.00000 -0.00000 -0.92768 D31 1.24890 -0.00000 0.00000 -0.00000 -0.00000 1.24890 D32 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D33 -2.99534 -0.00000 0.00000 -0.00000 -0.00000 -2.99534 D34 -0.81876 0.00000 0.00000 -0.00000 -0.00000 -0.81877 D35 1.22821 -0.00000 0.00000 -0.00000 -0.00000 1.22821 D36 1.16661 -0.00000 0.00000 -0.00000 -0.00000 1.16661 D37 -2.94000 -0.00000 0.00000 -0.00000 -0.00000 -2.94000 D38 -0.89302 -0.00000 0.00000 -0.00000 -0.00000 -0.89302 D39 1.14737 0.00000 0.00000 0.00000 0.00000 1.14737 D40 -0.93907 -0.00000 0.00000 0.00000 0.00000 -0.93907 D41 -3.03926 0.00000 0.00000 0.00000 0.00000 -3.03926 D42 -3.08890 0.00000 0.00000 0.00000 0.00000 -3.08890 D43 1.10785 0.00000 0.00000 0.00000 0.00000 1.10785 D44 -0.99234 0.00000 0.00000 0.00000 0.00000 -0.99234 D45 -0.97831 0.00000 0.00000 0.00000 0.00000 -0.97831 D46 -3.06476 0.00000 0.00000 0.00000 0.00000 -3.06475 D47 1.11824 0.00000 0.00000 0.00000 0.00000 1.11824 D48 -3.10265 0.00000 0.00000 -0.00000 -0.00000 -3.10265 D49 0.04331 0.00000 0.00000 -0.00000 -0.00000 0.04331 D50 1.12334 -0.00000 0.00000 -0.00000 -0.00000 1.12334 D51 -2.01389 -0.00000 0.00000 -0.00000 -0.00000 -2.01389 D52 -0.99260 0.00000 0.00000 -0.00000 -0.00000 -0.99260 D53 2.15335 0.00000 0.00000 -0.00000 -0.00000 2.15335 D54 1.12847 0.00000 0.00000 -0.00000 -0.00000 1.12846 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06315 0.00000 0.00000 -0.00000 -0.00000 -3.06315 D57 -1.08209 -0.00000 0.00000 -0.00000 -0.00000 -1.08209 D58 3.09580 -0.00000 0.00000 -0.00000 -0.00000 3.09580 D59 1.00949 -0.00000 0.00000 -0.00000 -0.00000 1.00949 D60 -3.12118 0.00000 0.00000 -0.00000 -0.00000 -3.12118 D61 1.05671 0.00000 0.00000 -0.00000 -0.00000 1.05671 D62 -1.02960 0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96114 -0.00000 0.00000 -0.00001 -0.00001 1.96113 D64 -1.22130 -0.00000 0.00000 -0.00001 -0.00001 -1.22131 D65 -2.13086 -0.00000 0.00000 -0.00001 -0.00001 -2.13087 D66 0.96989 -0.00000 0.00000 -0.00001 -0.00001 0.96988 D67 -0.07571 -0.00000 0.00000 -0.00001 -0.00001 -0.07572 D68 3.02503 -0.00000 0.00000 -0.00001 -0.00001 3.02503 D69 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D70 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D71 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D74 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D86 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D87 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D88 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D89 -3.09255 -0.00000 0.00000 -0.00004 -0.00004 -3.09259 D90 0.04957 -0.00000 0.00000 -0.00004 -0.00004 0.04953 D91 0.05039 -0.00000 0.00000 -0.00004 -0.00004 0.05035 D92 -3.09067 -0.00000 0.00000 -0.00004 -0.00004 -3.09072 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D102 0.00597 -0.00000 0.00000 -0.00001 -0.00001 0.00596 D103 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D104 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D105 3.13971 0.00000 0.00000 0.00000 0.00000 3.13972 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D107 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D108 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D110 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D111 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D112 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D115 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D119 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D120 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D121 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.370460D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4159 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4586 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2637 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4642 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3945 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2437 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3534 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4479 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7247 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7355 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1768 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0965 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6082 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9714 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4551 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4737 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4732 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4313 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0968 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9145 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5646 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0884 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9889 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2403 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3204 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7047 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2834 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2267 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9323 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8913 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1759 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5065 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7133 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8861 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8076 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6071 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2589 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3694 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6873 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.907 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2467 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9167 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8366 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2353 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0018 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7616 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5048 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0228 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4723 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.248 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9808 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7712 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4448 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5083 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0469 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5336 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8195 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.646 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4123 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5491 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0385 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5259 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4153 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0588 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7398 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6952 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.565 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7607 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6479 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5908 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9664 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3792 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6541 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9852 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8965 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1182 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9018 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1923 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9058 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.88 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2417 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8783 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7015 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1125 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.186 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9923 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9831 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3847 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.32 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1917 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7234 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3879 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3536 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3578 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9232 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1279 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5811 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2354 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9913 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2433 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.9402 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1669 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1458 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8007 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0718 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2733 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4643 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2721 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3178 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6139 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3668 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.883 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3437 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9822 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4528 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8025 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1519 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5566 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1601 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6204 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9119 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3714 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8418 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4497 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1664 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7396 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8047 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1365 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9808 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4749 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.857 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0532 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5975 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0706 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7685 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4812 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3627 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3875 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8718 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3779 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6563 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9686 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5054 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.999 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3761 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8394 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8302 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5449 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3645 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9756 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.09 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5699 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3386 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3212 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0895 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.968 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6717 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2708 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.988 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4384 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.328 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.838 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1703 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1057 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.886 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0625 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9849 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5039 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4186 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0196 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9254 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9061 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0003 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.1924 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.8377 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.8849 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.085 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9852 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0981 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0064 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9656 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1185 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1108 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8052 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8645 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3417 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1057 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6881 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8925 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.017 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0784 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9879 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0627 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9619 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7347 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1646 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0083 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9479 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9167 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0095 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9861 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8901 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0865 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0364 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9869 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9928 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332111D+01 0.844142D+01 0.281576D+02 x -0.214304D+01 -0.544707D+01 -0.181695D+02 y -0.134864D+01 -0.342790D+01 -0.114342D+02 z 0.214903D+01 0.546229D+01 0.182202D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.373857D+03 0.553999D+02 0.616407D+02 aniso 0.282032D+03 0.417928D+02 0.465007D+02 xx 0.504973D+03 0.748294D+02 0.832589D+02 yx 0.515769D+02 0.764290D+01 0.850388D+01 yy 0.239619D+03 0.355079D+02 0.395078D+02 zx -0.413584D+02 -0.612868D+01 -0.681907D+01 zy -0.673253D+02 -0.997658D+01 -0.111004D+02 zz 0.376979D+03 0.558626D+02 0.621555D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.75035318 -1.28263028 3.57879685 9 -2.58372649 0.47564560 7.36839979 9 -11.34705513 -0.88878564 7.72459055 8 -2.88915020 -0.25044811 -0.69937369 7 -2.74872667 4.69548468 1.87441644 7 2.79068757 -2.01775697 -0.81474789 7 -3.87073118 4.94015478 -0.43075434 7 -5.12024043 8.09361449 2.17180964 7 9.91907394 -2.18074934 -13.36102082 6 -2.33483265 -0.00895625 1.90714666 6 -0.47105259 -2.21162788 2.61558348 6 -1.04393480 2.58931106 2.37908345 6 -4.76537651 -0.24398265 3.49904886 6 -1.52692929 -4.80093700 1.81023162 6 2.15981392 -1.86010944 1.55431602 6 -4.78963518 0.00649066 6.12993330 6 -7.09866336 -0.73834563 2.35174242 6 5.35816457 -1.67377373 -1.19037162 6 -6.95431338 -0.19689656 7.59625489 6 -9.32882862 -0.96084433 3.73947906 6 -3.52298424 6.58877361 3.38953295 6 6.71835106 -1.25254075 0.98292716 6 -9.21202268 -0.68210891 6.34616491 6 6.37120529 -1.78139994 -3.78342581 6 -5.27559145 6.99765133 -0.14567103 6 8.97442900 -1.55666424 -4.27888375 6 4.71146007 -2.11570237 -5.83284924 6 9.89447671 -1.65703176 -6.73221883 6 5.61023100 -2.22010559 -8.29595858 6 8.21424919 -1.99029780 -8.76508976 6 9.15419823 -2.09562165 -11.29940619 1 -0.30424087 -2.18086979 4.67412219 1 0.58198723 2.75865247 1.12033633 1 -0.41220873 2.76623764 4.32970543 1 -1.68144646 -4.91103908 -0.24214663 1 -3.39257139 -5.11778355 2.63618462 1 -0.26818523 -6.30551862 2.45817972 1 -3.52773507 1.38303950 -1.28452104 1 -7.14087341 -0.96356831 0.31791601 1 -6.87292430 0.01625086 9.63006866 1 -11.12266656 -1.34429283 2.82848187 1 -2.88089113 6.79708934 5.31699356 1 8.72124909 -0.93035238 1.20349298 1 -6.43570298 7.72239662 -1.66336569 1 10.30439394 -1.30685389 -2.74015095 1 2.70583247 -2.28943821 -5.46316355 1 11.90515066 -1.48241442 -7.08673229 1 4.31000620 -2.47698956 -9.85913893 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332111D+01 0.844142D+01 0.281576D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.332111D+01 0.844142D+01 0.281576D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.373857D+03 0.553999D+02 0.616407D+02 aniso 0.282032D+03 0.417928D+02 0.465007D+02 xx 0.406642D+03 0.602581D+02 0.670461D+02 yx -0.261275D+01 -0.387170D+00 -0.430784D+00 yy 0.210357D+03 0.311717D+02 0.346832D+02 zx -0.591447D+02 -0.876434D+01 -0.975164D+01 zy 0.237108D+02 0.351358D+01 0.390939D+01 zz 0.504573D+03 0.747700D+02 0.831929D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7642339287,-1.779745 8755,2.5719187497\F,-3.577712426,-1.1393672993,1.7430480079\F,-7.04949 77574,-1.1278885379,-1.4205692799\O,-0.8824745419,0.2742536666,-1.2798 467444\N,-2.1221977194,2.0645941552,0.7122468498\N,1.551517731,-1.0207 103703,0.2403469962\N,-1.7992982851,2.77091848,-0.4076418188\N,-3.4475 240452,3.8185190955,0.7345070139\N,8.6679406873,0.9976058016,-1.656677 5202\C,-1.5736670903,-0.217526286,-0.1461451833\C,-0.8931983922,-1.575 5738947,0.2595279867\C,-1.4431363585,0.809671189,1.0145921626\C,-3.058 500829,-0.4669065165,-0.4814986969\C,-0.8177056813,-2.5466441561,-0.93 32007413\C,0.4798418995,-1.4016123577,0.8700181708\C,-3.987538411,-0.9 109364645,0.4649112094\C,-3.5476981309,-0.2593453505,-1.7773327008\C,2 .6660037281,-0.9923374877,1.0623512358\C,-5.3270307321,-1.1406468126,0 .1841394179\C,-4.8846410059,-0.4757563616,-2.1114820964\C,-3.105091664 9,2.7057746939,1.3735173214\C,2.4262510656,-1.3732745473,2.3615103241\ C,-5.7520178471,-0.9130037833,-1.1191162354\C,3.9610626995,-0.57165604 26,0.4972274138\C,-2.6253418644,3.8077028958,-0.3476037188\C,5.1406414 396,-0.5773269439,1.2647793028\C,4.0327519384,-0.1507233181,-0.8431230 893\C,6.3506104267,-0.1753841562,0.717304018\C,5.2379854098,0.25318928 44,-1.4020778169\C,6.4084615779,0.2442094976,-0.6241498788\C,7.6543692 395,0.6595186233,-1.1936242825\H,-1.53275252,-2.0173267716,1.027984667 7\H,-0.3846820831,1.0239199188,1.1751585027\H,-1.8743186015,0.42157368 15,1.9362585556\H,-0.1687141412,-2.1450335393,-1.7123998923\H,-1.81074 26766,-2.7179506234,-1.355518351\H,-0.414583852,-3.5083285908,-0.60482 81829\H,-1.0726816201,1.2316182687,-1.3472509643\H,-2.8509434559,0.074 0037527,-2.5365682835\H,-6.0072730985,-1.4830417724,0.9541541634\H,-5. 2505691493,-0.3115727698,-3.1183608757\H,-3.5269085001,2.3367289589,2. 2975379464\H,3.1157582381,-1.4358644047,3.1901939644\H,-2.6268228488,4 .5766262884,-1.1076937876\H,5.1200537916,-0.900989784,2.2994933888\H,3 .1281165557,-0.1440492464,-1.4387236361\H,7.2519861161,-0.1853236364,1 .3200124335\H,5.2792758565,0.5762334492,-2.4365280262\\Version=ES64L-G 16RevA.03\HF=-1795.4436901\RMSD=3.244e-09\RMSF=1.813e-06\ZeroPoint=0.3 579199\Thermal=0.3844591\Dipole=-2.1430416,-1.3486389,2.1490304\Dipole 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